Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-123095.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= 123097. 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 8-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=acetonitrile) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=2,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97166 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01065 SCF Done: E(RM062X) = -1794.88227831 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97238 -25.28157 -25.27019 -19.64731 -14.85498 Alpha occ. eigenvalues -- -14.79193 -14.78412 -14.77493 -14.75740 -10.64729 Alpha occ. eigenvalues -- -10.64320 -10.63700 -10.63563 -10.61941 -10.60503 Alpha occ. eigenvalues -- -10.60227 -10.60213 -10.60159 -10.59706 -10.59439 Alpha occ. eigenvalues -- -10.58733 -10.58241 -10.58079 -10.57980 -10.57929 Alpha occ. eigenvalues -- -10.57341 -10.57226 -10.57065 -10.56953 -10.56806 Alpha occ. eigenvalues -- -10.54514 -8.31860 -6.23828 -6.23604 -6.23423 Alpha occ. eigenvalues -- -1.37704 -1.37144 -1.20465 -1.16589 -1.09607 Alpha occ. eigenvalues -- -1.02625 -1.01763 -0.98833 -0.98740 -0.95241 Alpha occ. eigenvalues -- -0.92975 -0.90988 -0.90138 -0.87694 -0.86573 Alpha occ. eigenvalues -- -0.85873 -0.83926 -0.82590 -0.76800 -0.74822 Alpha occ. eigenvalues -- -0.73204 -0.72524 -0.71481 -0.71291 -0.69400 Alpha occ. eigenvalues -- -0.68142 -0.67330 -0.64306 -0.64041 -0.62831 Alpha occ. eigenvalues -- -0.62151 -0.61845 -0.60274 -0.59634 -0.58279 Alpha occ. eigenvalues -- -0.57639 -0.56824 -0.56402 -0.55271 -0.54323 Alpha occ. eigenvalues -- -0.53639 -0.53357 -0.52938 -0.52293 -0.51642 Alpha occ. eigenvalues -- -0.50849 -0.50600 -0.50364 -0.49500 -0.49237 Alpha occ. eigenvalues -- -0.48578 -0.47827 -0.47357 -0.47002 -0.46442 Alpha occ. eigenvalues -- -0.45278 -0.45075 -0.44435 -0.43829 -0.43312 Alpha occ. eigenvalues -- -0.42967 -0.42421 -0.42185 -0.41199 -0.40865 Alpha occ. eigenvalues -- -0.40680 -0.40279 -0.37415 -0.35758 -0.35690 Alpha occ. eigenvalues -- -0.35407 -0.34977 -0.34417 -0.32733 -0.32264 Alpha occ. eigenvalues -- -0.32001 -0.29971 -0.28333 Alpha virt. eigenvalues -- -0.03441 0.00077 0.00948 0.01764 0.02977 Alpha virt. eigenvalues -- 0.04810 0.05034 0.07516 0.07718 0.09759 Alpha virt. eigenvalues -- 0.11846 0.12675 0.13597 0.14274 0.14690 Alpha virt. eigenvalues -- 0.15679 0.16482 0.16974 0.17371 0.17900 Alpha virt. eigenvalues -- 0.18913 0.19098 0.19697 0.19978 0.20731 Alpha virt. eigenvalues -- 0.21024 0.21241 0.21824 0.22081 0.22358 Alpha virt. eigenvalues -- 0.22661 0.23274 0.23902 0.24471 0.25261 Alpha virt. eigenvalues -- 0.26258 0.26687 0.27034 0.27885 0.28580 Alpha virt. eigenvalues -- 0.28733 0.29734 0.30499 0.30943 0.32313 Alpha virt. eigenvalues -- 0.32692 0.33555 0.34061 0.34375 0.35851 Alpha virt. eigenvalues -- 0.36583 0.36827 0.38058 0.38911 0.40284 Alpha virt. eigenvalues -- 0.40772 0.42707 0.43148 0.43912 0.44581 Alpha virt. eigenvalues -- 0.47750 0.47993 0.48861 0.50468 0.51957 Alpha virt. eigenvalues -- 0.52992 0.53535 0.54035 0.54573 0.55427 Alpha virt. eigenvalues -- 0.55971 0.56874 0.57184 0.57292 0.57908 Alpha virt. eigenvalues -- 0.58331 0.59040 0.59184 0.60155 0.60728 Alpha virt. eigenvalues -- 0.60959 0.61655 0.61922 0.62381 0.62602 Alpha virt. eigenvalues -- 0.62811 0.63182 0.63307 0.63936 0.64223 Alpha virt. eigenvalues -- 0.64674 0.64992 0.65383 0.66283 0.66937 Alpha virt. eigenvalues -- 0.67892 0.68270 0.69496 0.69738 0.69979 Alpha virt. eigenvalues -- 0.70276 0.71091 0.71501 0.72562 0.73454 Alpha virt. eigenvalues -- 0.74368 0.74616 0.75045 0.76173 0.77205 Alpha virt. eigenvalues -- 0.77317 0.78148 0.78596 0.79934 0.81062 Alpha virt. eigenvalues -- 0.81386 0.81958 0.82547 0.82937 0.83328 Alpha virt. eigenvalues -- 0.83721 0.84070 0.84501 0.85123 0.85812 Alpha virt. eigenvalues -- 0.86591 0.86905 0.87084 0.87576 0.88408 Alpha virt. eigenvalues -- 0.88848 0.89110 0.89362 0.89984 0.90712 Alpha virt. eigenvalues -- 0.91296 0.91777 0.92276 0.92758 0.92821 Alpha virt. eigenvalues -- 0.93486 0.94135 0.94678 0.95367 0.96027 Alpha virt. eigenvalues -- 0.96797 0.97027 0.97948 0.98535 0.98784 Alpha virt. eigenvalues -- 0.99593 1.00475 1.00704 1.02224 1.03374 Alpha virt. eigenvalues -- 1.03978 1.05014 1.05765 1.06006 1.06535 Alpha virt. eigenvalues -- 1.07853 1.09616 1.10591 1.12310 1.13857 Alpha virt. eigenvalues -- 1.14671 1.15040 1.15286 1.16381 1.17388 Alpha virt. eigenvalues -- 1.17851 1.19592 1.20086 1.21372 1.21578 Alpha virt. eigenvalues -- 1.23141 1.23831 1.24976 1.25441 1.27105 Alpha virt. eigenvalues -- 1.28199 1.29070 1.29336 1.30764 1.31194 Alpha virt. eigenvalues -- 1.32147 1.33072 1.34379 1.35364 1.36526 Alpha virt. eigenvalues -- 1.37491 1.38025 1.39034 1.40014 1.40870 Alpha virt. eigenvalues -- 1.41576 1.41781 1.42536 1.43251 1.43580 Alpha virt. eigenvalues -- 1.43746 1.44135 1.44869 1.45199 1.46825 Alpha virt. eigenvalues -- 1.47343 1.47745 1.48837 1.50040 1.51239 Alpha virt. eigenvalues -- 1.51448 1.52579 1.54239 1.54813 1.55083 Alpha virt. eigenvalues -- 1.55881 1.56380 1.56879 1.58265 1.59283 Alpha virt. eigenvalues -- 1.59566 1.61701 1.63498 1.63815 1.66098 Alpha virt. eigenvalues -- 1.68289 1.70374 1.71170 1.71861 1.73302 Alpha virt. eigenvalues -- 1.73867 1.77333 1.79540 1.79736 1.80056 Alpha virt. eigenvalues -- 1.80596 1.81711 1.82050 1.83447 1.84241 Alpha virt. eigenvalues -- 1.84470 1.85084 1.86235 1.87236 1.87764 Alpha virt. eigenvalues -- 1.87966 1.89030 1.89544 1.90255 1.90495 Alpha virt. eigenvalues -- 1.91475 1.91833 1.92909 1.94401 1.95221 Alpha virt. eigenvalues -- 1.96411 1.96511 1.97040 1.97794 1.97911 Alpha virt. eigenvalues -- 1.98356 1.98703 1.99520 1.99882 2.00549 Alpha virt. eigenvalues -- 2.00917 2.00938 2.01812 2.02473 2.02985 Alpha virt. eigenvalues -- 2.04768 2.05371 2.05619 2.07018 2.08887 Alpha virt. eigenvalues -- 2.09352 2.09980 2.10710 2.11149 2.11708 Alpha virt. eigenvalues -- 2.13138 2.13805 2.14050 2.15063 2.15474 Alpha virt. eigenvalues -- 2.15795 2.17450 2.18501 2.19248 2.20172 Alpha virt. eigenvalues -- 2.20415 2.21734 2.24151 2.25706 2.26197 Alpha virt. eigenvalues -- 2.26409 2.27361 2.28293 2.29756 2.30287 Alpha virt. eigenvalues -- 2.30841 2.31398 2.31726 2.32519 2.33364 Alpha virt. eigenvalues -- 2.33964 2.35372 2.35602 2.36386 2.36733 Alpha virt. eigenvalues -- 2.37754 2.38259 2.38907 2.39713 2.40439 Alpha virt. eigenvalues -- 2.41964 2.42257 2.43114 2.43522 2.44160 Alpha virt. eigenvalues -- 2.44887 2.46054 2.46980 2.47100 2.48427 Alpha virt. eigenvalues -- 2.49968 2.51029 2.51709 2.51888 2.52607 Alpha virt. eigenvalues -- 2.53206 2.54053 2.54729 2.55372 2.56334 Alpha virt. eigenvalues -- 2.57770 2.58986 2.60056 2.60355 2.60703 Alpha virt. eigenvalues -- 2.61350 2.61911 2.64002 2.64833 2.65176 Alpha virt. eigenvalues -- 2.66143 2.66633 2.67231 2.67566 2.67713 Alpha virt. eigenvalues -- 2.68252 2.70678 2.71041 2.71622 2.72134 Alpha virt. eigenvalues -- 2.73918 2.75037 2.76432 2.77434 2.77872 Alpha virt. eigenvalues -- 2.79058 2.79282 2.81672 2.82984 2.84609 Alpha virt. eigenvalues -- 2.85206 2.85633 2.86368 2.87579 2.89122 Alpha virt. eigenvalues -- 2.90465 2.92226 2.92697 2.94070 2.95914 Alpha virt. eigenvalues -- 2.97393 2.98057 3.02940 3.04358 3.05413 Alpha virt. eigenvalues -- 3.07054 3.07970 3.09299 3.11622 3.14172 Alpha virt. eigenvalues -- 3.16930 3.17520 3.18655 3.19572 3.21368 Alpha virt. eigenvalues -- 3.22196 3.23861 3.26169 3.28631 3.31911 Alpha virt. eigenvalues -- 3.35175 3.36091 3.37489 3.38821 3.44758 Alpha virt. eigenvalues -- 3.45595 3.46773 3.47551 3.48938 3.50581 Alpha virt. eigenvalues -- 3.50743 3.56989 3.58189 3.78037 3.79101 Alpha virt. eigenvalues -- 3.82648 4.00259 4.04872 4.06651 4.07540 Alpha virt. eigenvalues -- 4.11131 4.12943 4.14283 4.16601 4.17078 Alpha virt. eigenvalues -- 4.19707 4.24005 4.26846 4.28089 4.32066 Alpha virt. eigenvalues -- 4.35007 4.39823 4.41696 4.43523 4.45155 Alpha virt. eigenvalues -- 4.46731 4.48500 4.54585 4.64537 4.65258 Alpha virt. eigenvalues -- 4.69861 4.76565 4.87952 4.91499 5.33526 Alpha virt. eigenvalues -- 5.77739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.269743 -0.000076 0.000000 -0.000311 -0.000010 -0.000003 2 F -0.000076 9.110343 0.000000 0.000019 -0.000033 -0.000001 3 F 0.000000 0.000000 9.102553 0.000000 -0.000000 -0.000000 4 O -0.000311 0.000019 0.000000 8.262980 -0.004107 0.002490 5 N -0.000010 -0.000033 -0.000000 -0.004107 6.771862 0.286817 6 N -0.000003 -0.000001 -0.000000 0.002490 0.286817 6.792066 7 N -0.000000 -0.000000 0.000000 -0.000086 -0.084518 -0.072040 8 N -0.087034 -0.000000 0.000000 -0.013802 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 -0.127570 0.483870 11 C 0.000000 0.000019 -0.000002 0.001027 0.382323 -0.110400 12 C 0.001426 -0.006925 0.000000 -0.060113 0.238655 -0.053874 13 C 0.001435 0.003275 -0.000031 0.232576 -0.057107 -0.002766 14 C -0.057351 -0.008473 0.000000 -0.054164 0.004272 -0.000009 15 C 0.000202 -0.000058 -0.000000 -0.006270 -0.000105 0.000000 16 C 0.333121 0.000275 -0.000000 -0.008142 0.000080 -0.000041 17 C 0.319926 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080163 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 0.003907 -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 -0.000198 -0.064175 0.003431 -0.055021 -0.005826 0.000023 27 C 0.000004 0.002699 -0.040300 -0.009349 0.000690 0.000022 28 C 0.000000 -0.000024 0.284991 0.000660 0.000003 0.000002 29 C 0.000000 0.002763 -0.044762 -0.000007 0.000020 0.000000 30 C -0.000001 -0.043855 0.003201 -0.000059 0.000002 0.000001 31 C -0.000029 0.279504 0.000139 0.002888 -0.001209 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005304 -0.047256 33 H -0.000000 -0.000143 -0.000001 0.000037 -0.043942 0.002911 34 H 0.000730 0.000002 -0.000000 0.289490 -0.001009 0.003832 35 H -0.001859 0.014724 -0.000000 0.003356 0.000008 -0.000001 36 H -0.027860 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 0.012567 -0.000072 0.000017 42 H -0.000000 -0.000018 -0.001141 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 0.003194 -0.032628 0.002847 45 H -0.000973 0.000130 -0.000000 -0.002308 -0.035603 0.004703 46 H 0.000175 -0.000006 0.000000 0.011188 -0.000002 -0.000000 47 H 0.002633 -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 -0.087034 -0.000000 -0.000000 0.000000 0.001426 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006925 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000086 -0.013802 -0.000000 0.000460 0.001027 -0.060113 5 N -0.084518 0.000000 0.000000 -0.127570 0.382323 0.238655 6 N -0.072040 -0.000056 -0.000000 0.483870 -0.110400 -0.053874 7 N 6.773467 0.000000 0.000000 0.457580 0.517059 0.005746 8 N 0.000000 6.971413 -0.000000 0.000000 -0.000004 -0.006390 9 N 0.000000 -0.000000 6.716667 -0.000000 -0.000000 0.000000 10 C 0.457580 0.000000 -0.000000 4.701818 -0.126895 0.008487 11 C 0.517059 -0.000004 -0.000000 -0.126895 4.691051 -0.036642 12 C 0.005746 -0.006390 0.000000 0.008487 -0.036642 5.046772 13 C 0.000052 -0.002456 -0.000000 0.000293 -0.005085 0.342576 14 C -0.000001 -0.064132 0.000000 0.000006 0.000160 -0.070896 15 C 0.000000 -0.004731 -0.000000 -0.000000 -0.000001 0.005179 16 C -0.000000 0.419370 0.000000 0.000001 -0.000010 -0.008056 17 C 0.000000 -0.111550 -0.000000 0.000000 0.000000 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35 H 0.000005 0.000771 0.000126 0.004639 -0.003223 -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 -0.004417 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508227 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.516676 -0.017941 -0.000010 -0.000001 -0.000006 45 H -0.000000 -0.017941 0.519103 -0.000009 -0.000003 -0.000002 46 H 0.000000 -0.000010 -0.000009 0.549710 -0.026120 -0.025294 47 H -0.000000 -0.000001 -0.000003 -0.026120 0.551229 -0.024962 48 H -0.000001 -0.000006 -0.000002 -0.025294 -0.024962 0.552012 Mulliken charges: 1 1 S 0.322379 2 F -0.302882 3 F -0.307088 4 O -0.609889 5 N -0.296297 6 N -0.293133 7 N -0.527891 8 N -0.525485 9 N -0.518288 10 C 0.190560 11 C 0.280136 12 C -0.098174 13 C 0.264182 14 C -0.146545 15 C -0.342112 16 C 0.059643 17 C -0.383042 18 C 0.248700 19 C 0.262212 20 C 0.068328 21 C -0.152773 22 C -0.111649 23 C 0.041330 24 C -0.108452 25 C -0.143744 26 C -0.039239 27 C -0.176353 28 C 0.345745 29 C -0.178177 30 C -0.169287 31 C 0.308204 32 H 0.163136 33 H 0.184104 34 H 0.359752 35 H 0.156076 36 H 0.206454 37 H 0.159468 38 H 0.174055 39 H 0.173131 40 H 0.164289 41 H 0.176669 42 H 0.171628 43 H 0.174508 44 H 0.178140 45 H 0.172866 46 H 0.143347 47 H 0.141329 48 H 0.140130 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322379 2 F -0.302882 3 F -0.307088 4 O -0.250137 5 N -0.296297 6 N -0.293133 7 N -0.527891 8 N -0.525485 9 N -0.518288 10 C 0.353696 11 C 0.464240 12 C 0.252832 13 C 0.264182 14 C 0.009531 15 C 0.082695 16 C 0.059643 17 C -0.176588 18 C 0.248700 19 C 0.262212 20 C 0.068328 21 C 0.006695 22 C 0.062406 23 C 0.041330 24 C 0.064679 25 C 0.020545 26 C -0.039239 27 C 0.000316 28 C 0.345745 29 C -0.006550 30 C 0.005221 31 C 0.308204 Electronic spatial extent (au): = 99874.4180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8400 Y= 0.9617 Z= -3.0428 Tot= 11.2999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6993 YY= -187.1530 ZZ= -230.6172 XY= -89.6304 XZ= -81.5215 YZ= -6.1065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7905 YY= 18.3369 ZZ= -25.1274 XY= -89.6304 XZ= -81.5215 YZ= -6.1065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.0313 YYY= -4934.4486 ZZZ= -3871.5169 XYY= -935.3249 XXY= -1664.9492 XXZ= -1189.6477 XZZ= -922.7752 YZZ= -1552.2817 YYZ= -1175.0854 XYZ= -510.4097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4041.8639 YYYY= -90687.5633 ZZZZ= -58577.5846 XXXY= -2128.9393 XXXZ= -2678.9671 YYYX= -10993.0807 YYYZ= -26535.8368 ZZZX= -11682.7744 ZZZY= -23810.5448 XXYY= -16009.2796 XXZZ= -10653.2984 YYZZ= -21493.7313 XXYZ= -8332.7510 YYXZ= -4539.0528 ZZXY= -5019.3695 N-N= 3.128135557314D+03 E-N=-1.045635838976D+04 KE= 1.782471246646D+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 0.001033632 -0.000541943 0.000523694 2 9 0.001471181 -0.000459208 -0.000690537 3 9 0.003206520 -0.000839953 -0.001750528 4 8 0.003498080 0.000051148 0.000787863 5 7 0.001548175 0.002073291 -0.002168433 6 7 0.000632866 0.001544691 -0.001323829 7 7 0.003022007 0.000000261 0.001232937 8 7 0.002245890 0.000009307 -0.000524057 9 7 0.001136569 -0.000587599 0.000977760 10 6 0.002931626 0.000055982 0.001699683 11 6 -0.005807245 -0.002706268 -0.000065595 12 6 -0.003041446 -0.001031771 -0.000067701 13 6 -0.002258977 0.000651795 -0.000926323 14 6 -0.000039587 0.000460928 0.000145098 15 6 0.000173081 0.000232920 -0.000162345 16 6 -0.001994703 0.000509546 0.000309167 17 6 -0.000199011 -0.000037511 -0.000121538 18 6 -0.000402110 0.000324638 -0.000206528 19 6 -0.001575420 0.000879181 -0.001525812 20 6 -0.000382918 0.000042754 -0.000348366 21 6 -0.000927090 0.000607279 0.000903637 22 6 -0.000112266 -0.000114890 0.001612699 23 6 -0.000438011 0.000244033 -0.000339200 24 6 0.001766277 -0.000642866 -0.000721713 25 6 0.000526509 -0.000094244 -0.000369829 26 6 -0.000210428 0.000198214 0.000566784 27 6 0.000667728 0.000219644 -0.000435739 28 6 -0.003806886 0.000889612 0.002341766 29 6 0.000513286 -0.000106640 -0.000370658 30 6 -0.000214933 0.000067179 -0.000052480 31 6 -0.001053149 0.000316903 0.000503440 32 1 0.000419263 0.000018551 0.000255301 33 1 -0.000324606 0.000036676 0.000357591 34 1 -0.001565541 -0.001467815 0.000576103 35 1 0.000355631 -0.000371864 0.000145726 36 1 -0.000475869 0.000194367 0.000128336 37 1 0.000207315 -0.000366594 0.000202465 38 1 -0.000577313 0.000234889 -0.000125285 39 1 -0.000115594 0.000031527 -0.000499258 40 1 0.000409808 -0.000302265 0.000105639 41 1 -0.000059454 -0.000220982 -0.000507590 42 1 -0.000406591 0.000176485 -0.000068665 43 1 0.000224957 0.000021505 -0.000239116 44 1 0.000522479 -0.000256156 0.000534104 45 1 -0.000473113 0.000187035 -0.000302164 46 1 -0.000029925 -0.000429686 0.000063692 47 1 0.000207767 0.000344887 0.000018947 48 1 -0.000228459 -0.000046972 -0.000079147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005807245 RMS 0.001144084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004928950 RMS 0.000719314 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=-7.94428845D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05540008 RMS(Int)= 0.00068144 Iteration 2 RMS(Cart)= 0.00113358 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00058 0.00000 -0.00187 -0.00187 3.28250 R2 3.24715 -0.00080 0.00000 -0.00252 -0.00253 3.24462 R3 2.56137 -0.00167 0.00000 -0.00309 -0.00309 2.55828 R4 2.53040 0.00373 0.00000 0.00649 0.00649 2.53689 R5 2.64808 0.00258 0.00000 0.00568 0.00568 2.65376 R6 1.83620 0.00115 0.00000 0.00216 0.00216 1.83836 R7 2.54677 0.00173 0.00000 0.00278 0.00278 2.54955 R8 2.54838 -0.00297 0.00000 -0.00558 -0.00559 2.54279 R9 2.73072 0.00263 0.00000 0.00674 0.00674 2.73746 R10 2.49255 0.00033 0.00000 0.00056 0.00056 2.49311 R11 2.56889 0.00019 0.00000 0.00072 0.00072 2.56961 R12 2.48717 0.00493 0.00000 0.00799 0.00799 2.49516 R13 2.45624 0.00096 0.00000 0.00149 0.00149 2.45773 R14 2.60958 0.00046 0.00000 0.00104 0.00104 2.61062 R15 2.18690 0.00161 0.00000 0.00124 0.00124 2.18814 R16 2.04124 0.00049 0.00000 0.00137 0.00137 2.04261 R17 2.04424 -0.00006 0.00000 -0.00016 -0.00016 2.04409 R18 2.93031 0.00001 0.00000 0.00002 0.00002 2.93033 R19 2.06368 -0.00068 0.00000 -0.00196 -0.00196 2.06172 R20 2.06341 -0.00030 0.00000 -0.00085 -0.00085 2.06256 R21 2.94875 -0.00077 0.00000 -0.00285 -0.00285 2.94590 R22 2.88004 0.00077 0.00000 0.00256 0.00256 2.88259 R23 2.89983 0.00000 0.00000 0.00001 0.00001 2.89984 R24 2.84662 -0.00013 0.00000 -0.00041 -0.00041 2.84621 R25 2.06687 -0.00052 0.00000 -0.00151 -0.00151 2.06535 R26 2.06269 0.00021 0.00000 0.00061 0.00061 2.06330 R27 2.06442 -0.00036 0.00000 -0.00104 -0.00104 2.06339 R28 2.06431 0.00006 0.00000 0.00017 0.00017 2.06448 R29 2.58263 0.00034 0.00000 0.00064 0.00064 2.58328 R30 2.04001 0.00031 0.00000 0.00087 0.00087 2.04088 R31 2.78595 -0.00011 0.00000 -0.00032 -0.00032 2.78562 R32 2.71915 -0.00075 0.00000 -0.00189 -0.00189 2.71726 R33 2.64534 0.00119 0.00000 0.00261 0.00261 2.64795 R34 2.64421 0.00137 0.00000 0.00298 0.00298 2.64720 R35 2.61858 -0.00008 0.00000 -0.00016 -0.00016 2.61842 R36 2.05058 -0.00024 0.00000 -0.00068 -0.00068 2.04990 R37 2.64404 0.00111 0.00000 0.00243 0.00243 2.64647 R38 2.04880 -0.00003 0.00000 -0.00007 -0.00007 2.04873 R39 2.64235 0.00089 0.00000 0.00193 0.00193 2.64428 R40 2.62084 -0.00027 0.00000 -0.00057 -0.00057 2.62026 R41 2.04888 0.00006 0.00000 0.00017 0.00017 2.04906 R42 2.04824 -0.00004 0.00000 -0.00011 -0.00011 2.04813 R43 2.63417 0.00069 0.00000 0.00149 0.00149 2.63565 R44 2.63547 0.00009 0.00000 0.00024 0.00024 2.63571 R45 2.62089 -0.00019 0.00000 -0.00042 -0.00042 2.62048 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 -0.00017 0.00000 -0.00039 -0.00039 2.62848 R49 2.04710 0.00008 0.00000 0.00024 0.00024 2.04734 R50 2.61612 0.00037 0.00000 0.00078 0.00078 2.61691 R51 2.04792 -0.00007 0.00000 -0.00021 -0.00021 2.04772 A1 1.56061 0.00034 0.00000 0.00084 0.00085 1.56145 A2 1.87819 -0.00144 0.00000 -0.00899 -0.00899 1.86921 A3 1.91363 -0.00045 0.00000 -0.00259 -0.00260 1.91104 A4 2.10013 0.00175 0.00000 0.00752 0.00752 2.10765 A5 2.26594 -0.00130 0.00000 -0.00466 -0.00466 2.26128 A6 1.78702 0.00238 0.00000 0.00880 0.00880 1.79582 A7 1.78578 0.00100 0.00000 0.00595 0.00595 1.79173 A8 1.95630 -0.00102 0.00000 -0.00357 -0.00356 1.95274 A9 2.01069 -0.00246 0.00000 -0.01017 -0.01017 2.00052 A10 2.12276 0.00121 0.00000 0.00497 0.00497 2.12772 A11 2.14972 0.00125 0.00000 0.00520 0.00520 2.15492 A12 1.92757 -0.00047 0.00000 -0.00192 -0.00193 1.92564 A13 2.14218 -0.00009 0.00000 -0.00107 -0.00107 2.14110 A14 2.21343 0.00056 0.00000 0.00298 0.00299 2.21642 A15 1.94354 -0.00074 0.00000 -0.00290 -0.00290 1.94064 A16 1.91151 -0.00022 0.00000 -0.00430 -0.00429 1.90722 A17 1.85349 0.00072 0.00000 0.00710 0.00710 1.86059 A18 1.92741 0.00060 0.00000 0.00244 0.00243 1.92984 A19 1.92005 -0.00001 0.00000 0.00101 0.00101 1.92105 A20 1.90620 -0.00035 0.00000 -0.00329 -0.00329 1.90291 A21 1.91853 0.00003 0.00000 -0.00307 -0.00312 1.91541 A22 1.92935 -0.00052 0.00000 -0.00619 -0.00623 1.92312 A23 1.86258 0.00044 0.00000 0.00751 0.00753 1.87010 A24 1.92410 -0.00036 0.00000 -0.00531 -0.00534 1.91876 A25 1.90200 -0.00012 0.00000 0.00163 0.00165 1.90365 A26 1.92619 0.00055 0.00000 0.00591 0.00593 1.93212 A27 1.93463 0.00052 0.00000 0.00169 0.00168 1.93631 A28 1.92944 -0.00129 0.00000 -0.00969 -0.00969 1.91975 A29 1.88784 0.00036 0.00000 0.00410 0.00410 1.89194 A30 1.91100 0.00054 0.00000 0.00152 0.00151 1.91252 A31 1.91178 -0.00044 0.00000 -0.00020 -0.00021 1.91157 A32 1.88838 0.00030 0.00000 0.00268 0.00269 1.89107 A33 1.91253 0.00045 0.00000 0.00358 0.00358 1.91611 A34 1.92825 -0.00042 0.00000 -0.00377 -0.00377 1.92449 A35 1.92766 0.00011 0.00000 0.00102 0.00101 1.92866 A36 1.90251 -0.00010 0.00000 -0.00136 -0.00135 1.90115 A37 1.89699 -0.00002 0.00000 0.00219 0.00218 1.89917 A38 1.89539 -0.00001 0.00000 -0.00165 -0.00165 1.89374 A39 1.98712 0.00037 0.00000 0.00165 0.00164 1.98876 A40 2.12727 0.00097 0.00000 0.00387 0.00385 2.13112 A41 2.16861 -0.00134 0.00000 -0.00532 -0.00534 2.16327 A42 1.92652 -0.00020 0.00000 -0.00115 -0.00116 1.92536 A43 2.11383 -0.00031 0.00000 -0.00197 -0.00197 2.11186 A44 2.24248 0.00052 0.00000 0.00324 0.00323 2.24571 A45 1.99416 0.00052 0.00000 0.00223 0.00223 1.99639 A46 2.08438 -0.00021 0.00000 -0.00090 -0.00090 2.08349 A47 2.20452 -0.00031 0.00000 -0.00130 -0.00130 2.20323 A48 2.11273 -0.00038 0.00000 -0.00160 -0.00160 2.11113 A49 2.09032 -0.00012 0.00000 -0.00053 -0.00053 2.08978 A50 2.08013 0.00050 0.00000 0.00214 0.00214 2.08227 A51 2.10617 -0.00035 0.00000 -0.00135 -0.00135 2.10482 A52 2.09520 0.00052 0.00000 0.00288 0.00288 2.09808 A53 2.08160 -0.00017 0.00000 -0.00146 -0.00146 2.08014 A54 2.08888 -0.00058 0.00000 -0.00242 -0.00242 2.08646 A55 2.10596 -0.00036 0.00000 -0.00282 -0.00282 2.10315 A56 2.08829 0.00094 0.00000 0.00525 0.00525 2.09354 A57 2.09159 -0.00044 0.00000 -0.00182 -0.00182 2.08977 A58 2.09516 -0.00083 0.00000 -0.00339 -0.00339 2.09177 A59 2.09642 0.00127 0.00000 0.00521 0.00521 2.10164 A60 2.09064 -0.00089 0.00000 -0.00392 -0.00392 2.08673 A61 2.08812 0.00096 0.00000 0.00517 0.00517 2.09329 A62 2.10442 -0.00007 0.00000 -0.00126 -0.00126 2.10316 A63 2.10404 0.00005 0.00000 0.00035 0.00035 2.10439 A64 2.07975 0.00050 0.00000 0.00306 0.00306 2.08281 A65 2.09937 -0.00055 0.00000 -0.00342 -0.00342 2.09595 A66 2.10405 0.00083 0.00000 0.00331 0.00330 2.10735 A67 2.13002 -0.00017 0.00000 -0.00070 -0.00071 2.12932 A68 2.04840 -0.00066 0.00000 -0.00245 -0.00245 2.04595 A69 2.08858 0.00005 0.00000 0.00025 0.00025 2.08882 A70 2.09148 0.00037 0.00000 0.00238 0.00237 2.09385 A71 2.10304 -0.00042 0.00000 -0.00253 -0.00254 2.10050 A72 2.07210 -0.00068 0.00000 -0.00265 -0.00265 2.06946 A73 2.07311 0.00016 0.00000 0.00070 0.00070 2.07381 A74 2.13796 0.00051 0.00000 0.00194 0.00195 2.13991 A75 2.06519 -0.00035 0.00000 -0.00171 -0.00171 2.06348 A76 2.09184 0.00062 0.00000 0.00363 0.00363 2.09547 A77 2.12615 -0.00027 0.00000 -0.00192 -0.00192 2.12424 A78 2.07831 0.00003 0.00000 0.00014 0.00014 2.07845 A79 2.12669 -0.00034 0.00000 -0.00210 -0.00210 2.12459 A80 2.07819 0.00031 0.00000 0.00196 0.00196 2.08015 A81 2.08081 -0.00053 0.00000 -0.00220 -0.00220 2.07861 A82 2.05438 0.00011 0.00000 0.00036 0.00036 2.05473 A83 2.14793 0.00043 0.00000 0.00182 0.00182 2.14975 A84 3.13963 0.00012 0.00000 0.00715 0.00715 3.14678 A85 3.14433 -0.00013 0.00000 -0.00776 -0.00776 3.13657 D1 -0.00163 -0.00001 0.00000 -0.00190 -0.00190 -0.00353 D2 3.12019 0.00011 0.00000 0.00847 0.00850 3.12870 D3 0.00778 0.00001 0.00000 0.00101 0.00102 0.00880 D4 -3.10728 -0.00009 0.00000 -0.00328 -0.00327 -3.11056 D5 1.10569 0.00071 0.00000 0.05188 0.05189 1.15759 D6 -1.02236 0.00148 0.00000 0.06469 0.06467 -0.95768 D7 -3.11739 0.00084 0.00000 0.05648 0.05648 -3.06090 D8 0.01017 -0.00004 0.00000 -0.00281 -0.00282 0.00736 D9 3.07070 -0.00008 0.00000 0.00003 0.00003 3.07074 D10 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-0.00141 0.00996 D29 3.13769 0.00003 0.00000 0.00099 0.00100 3.13869 D30 0.89196 0.00091 0.00000 0.07278 0.07278 0.96474 D31 3.02314 0.00005 0.00000 0.05949 0.05949 3.08263 D32 -1.14358 0.00042 0.00000 0.06452 0.06452 -1.07906 D33 3.01967 0.00053 0.00000 0.06703 0.06702 3.08669 D34 -1.13234 -0.00033 0.00000 0.05374 0.05374 -1.07861 D35 0.98412 0.00005 0.00000 0.05877 0.05877 1.04289 D36 -1.15813 0.00047 0.00000 0.06514 0.06514 -1.09299 D37 0.97304 -0.00039 0.00000 0.05185 0.05186 1.02490 D38 3.08951 -0.00001 0.00000 0.05689 0.05689 -3.13679 D39 -0.98940 -0.00048 0.00000 -0.02349 -0.02347 -1.01287 D40 1.13300 -0.00032 0.00000 -0.02700 -0.02698 1.10603 D41 -3.08559 -0.00048 0.00000 -0.02684 -0.02683 -3.11242 D42 -3.11417 0.00006 0.00000 -0.01196 -0.01197 -3.12614 D43 -0.99177 0.00022 0.00000 -0.01546 -0.01547 -1.00724 D44 1.07283 0.00006 0.00000 -0.01531 -0.01533 1.05750 D45 1.06702 0.00009 0.00000 -0.01438 -0.01438 1.05264 D46 -3.09376 0.00025 0.00000 -0.01788 -0.01788 -3.11164 D47 -1.02916 0.00008 0.00000 -0.01773 -0.01774 -1.04690 D48 -0.04061 0.00007 0.00000 0.02715 0.02717 -0.01344 D49 -3.14056 0.00002 0.00000 0.02278 0.02279 -3.11778 D50 2.03032 0.00029 0.00000 0.02856 0.02857 2.05888 D51 -1.06963 0.00024 0.00000 0.02419 0.02418 -1.04545 D52 -2.13768 0.00012 0.00000 0.02675 0.02675 -2.11093 D53 1.04556 0.00006 0.00000 0.02238 0.02236 1.06792 D54 1.00714 -0.00031 0.00000 0.00356 0.00356 1.01070 D55 3.10364 -0.00041 0.00000 0.00180 0.00180 3.10544 D56 -1.08216 -0.00063 0.00000 -0.00204 -0.00204 -1.08421 D57 -1.12605 0.00061 0.00000 0.01360 0.01361 -1.11244 D58 0.97045 0.00051 0.00000 0.01184 0.01184 0.98230 D59 3.06784 0.00029 0.00000 0.00800 0.00800 3.07584 D60 3.08899 0.00019 0.00000 0.00955 0.00955 3.09854 D61 -1.09770 0.00009 0.00000 0.00779 0.00779 -1.08991 D62 0.99969 -0.00013 0.00000 0.00395 0.00395 1.00364 D63 2.36727 -0.00000 0.00000 0.01869 0.01870 2.38596 D64 -0.79620 0.00016 0.00000 0.03026 0.03025 -0.76595 D65 -1.77963 0.00017 0.00000 0.01546 0.01546 -1.76417 D66 1.34009 0.00032 0.00000 0.02702 0.02702 1.36711 D67 0.30300 0.00012 0.00000 0.01768 0.01768 0.32068 D68 -2.86047 0.00028 0.00000 0.02924 0.02924 -2.83123 D69 -0.01238 -0.00001 0.00000 -0.00004 -0.00005 -0.01242 D70 -3.13746 -0.00005 0.00000 -0.00265 -0.00265 -3.14011 D71 3.10020 0.00008 0.00000 0.00455 0.00455 3.10475 D72 -0.02487 0.00005 0.00000 0.00194 0.00194 -0.02293 D73 2.84636 0.00001 0.00000 0.00188 0.00188 2.84823 D74 -0.29833 0.00004 0.00000 0.00326 0.00326 -0.29506 D75 -0.31252 0.00006 0.00000 0.00463 0.00463 -0.30789 D76 2.82598 0.00008 0.00000 0.00602 0.00602 2.83199 D77 3.12487 0.00004 0.00000 0.00213 0.00213 3.12700 D78 -0.03929 0.00013 0.00000 0.00595 0.00595 -0.03334 D79 -0.01365 0.00002 0.00000 0.00076 0.00076 -0.01289 D80 3.10537 0.00010 0.00000 0.00457 0.00458 3.10995 D81 -3.12819 -0.00005 0.00000 -0.00245 -0.00245 -3.13063 D82 0.00702 -0.00008 0.00000 -0.00363 -0.00363 0.00339 D83 0.01037 -0.00003 0.00000 -0.00109 -0.00109 0.00928 D84 -3.13761 -0.00005 0.00000 -0.00227 -0.00227 -3.13988 D85 0.00699 0.00001 0.00000 0.00044 0.00044 0.00743 D86 3.13807 0.00004 0.00000 0.00158 0.00157 3.13964 D87 -3.11220 -0.00008 0.00000 -0.00340 -0.00340 -3.11560 D88 0.01887 -0.00005 0.00000 -0.00226 -0.00226 0.01661 D89 3.14101 -0.00003 0.00000 -0.00117 -0.00117 3.13984 D90 0.00305 -0.00003 0.00000 -0.00133 -0.00133 0.00172 D91 0.00982 -0.00005 0.00000 -0.00224 -0.00225 0.00758 D92 -3.12813 -0.00005 0.00000 -0.00241 -0.00241 -3.13054 D93 3.13897 0.00002 0.00000 0.00083 0.00083 3.13980 D94 -0.00047 0.00005 0.00000 0.00244 0.00244 0.00197 D95 -0.00627 0.00002 0.00000 0.00100 0.00100 -0.00527 D96 3.13748 0.00006 0.00000 0.00260 0.00260 3.14009 D97 -0.00052 0.00001 0.00000 0.00022 0.00022 -0.00030 D98 -3.13565 0.00003 0.00000 0.00139 0.00139 -3.13427 D99 3.13889 -0.00003 0.00000 -0.00139 -0.00139 3.13751 D100 0.00376 -0.00001 0.00000 -0.00022 -0.00022 0.00354 D101 -3.10374 -0.00006 0.00000 -0.00362 -0.00362 -3.10737 D102 0.02393 0.00012 0.00000 0.00422 0.00423 0.02816 D103 -0.00189 0.00000 0.00000 0.00059 0.00059 -0.00131 D104 3.12577 0.00018 0.00000 0.00843 0.00844 3.13421 D105 -0.02753 0.00011 0.00000 0.00505 0.00505 -0.02248 D106 3.10060 0.00008 0.00000 0.00361 0.00361 3.10421 D107 -3.12874 0.00002 0.00000 0.00068 0.00068 -3.12806 D108 -0.00061 -0.00001 0.00000 -0.00076 -0.00076 -0.00137 D109 -3.14080 -0.00003 0.00000 -0.00140 -0.00140 3.14098 D110 0.00323 0.00000 0.00000 -0.00014 -0.00014 0.00309 D111 0.01481 -0.00021 0.00000 -0.00933 -0.00933 0.00549 D112 -3.12434 -0.00018 0.00000 -0.00808 -0.00807 -3.13241 D113 -3.14109 0.00003 0.00000 0.00110 0.00110 -3.13999 D114 -0.00174 0.00005 0.00000 0.00203 0.00203 0.00029 D115 -0.00193 -0.00000 0.00000 -0.00017 -0.00016 -0.00210 D116 3.13741 0.00002 0.00000 0.00076 0.00077 3.13818 D117 -0.00060 -0.00000 0.00000 0.00001 0.00001 -0.00059 D118 3.14034 -0.00002 0.00000 -0.00060 -0.00060 3.13973 D119 -3.13990 -0.00002 0.00000 -0.00095 -0.00094 -3.14085 D120 0.00103 -0.00004 0.00000 -0.00156 -0.00156 -0.00052 D121 3.13020 -0.00002 0.00000 -0.00098 -0.00098 3.12923 D122 0.00188 0.00001 0.00000 0.00047 0.00046 0.00235 D123 -0.01075 -0.00001 0.00000 -0.00038 -0.00038 -0.01113 D124 -3.13907 0.00002 0.00000 0.00106 0.00106 -3.13801 Item Value Threshold Converged? Maximum Force 0.004929 0.000002 NO RMS Force 0.000719 0.000001 NO Maximum Displacement 0.246131 0.000006 NO RMS Displacement 0.055526 0.000004 NO Predicted change in Energy=-4.204366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990039 7.875888 6.638801 2 9 0 -1.987729 10.851711 2.914374 3 9 0 2.346097 9.528304 -0.051454 4 8 0 1.073025 8.366391 4.436189 5 7 0 1.127732 11.128476 5.069661 6 7 0 2.174903 10.846760 5.872350 7 7 0 2.720979 12.477814 4.414335 8 7 0 -0.490462 7.356838 6.479435 9 7 0 3.754791 4.329512 12.043730 10 6 0 3.104736 11.680260 5.446634 11 6 0 1.473895 12.098536 4.203774 12 6 0 -0.096572 10.358510 5.151384 13 6 0 -0.064277 9.149594 4.180799 14 6 0 -1.356206 8.294479 4.353645 15 6 0 -1.338123 7.078174 3.418200 16 6 0 -1.480000 7.831309 5.781450 17 6 0 -2.210927 7.204109 8.013470 18 6 0 -0.884129 7.000582 7.754815 19 6 0 2.967386 4.781405 11.325017 20 6 0 0.109302 6.438712 8.687730 21 6 0 -0.142180 6.390348 10.065364 22 6 0 0.789697 5.844869 10.933679 23 6 0 1.996517 5.346384 10.427355 24 6 0 2.264389 5.398696 9.054937 25 6 0 1.323032 5.942825 8.194481 26 6 0 0.055210 9.662781 2.749291 27 6 0 1.163715 9.340533 1.966579 28 6 0 1.269488 9.852314 0.682126 29 6 0 0.310946 10.686883 0.129410 30 6 0 -0.798511 11.016171 0.901010 31 6 0 -0.904053 10.501678 2.182356 32 1 0 4.086748 11.718940 5.896638 33 1 0 0.791676 12.488572 3.460480 34 1 0 0.960816 7.979346 5.321614 35 1 0 -2.219502 8.922524 4.119562 36 1 0 -2.765138 6.980412 8.913013 37 1 0 -1.064454 6.796837 10.466464 38 1 0 0.594293 5.809879 11.999490 39 1 0 3.201912 5.011743 8.671459 40 1 0 1.518743 5.981446 7.129173 41 1 0 1.938504 8.698456 2.364902 42 1 0 0.436924 11.065841 -0.877708 43 1 0 -1.581066 11.665222 0.526123 44 1 0 -0.945284 11.006741 4.928217 45 1 0 -0.177051 10.009101 6.182267 46 1 0 -0.453416 6.470624 3.618988 47 1 0 -2.229879 6.467727 3.574294 48 1 0 -1.315817 7.398753 2.374057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.871499 0.000000 3 F 8.715752 5.415679 0.000000 4 O 4.647643 4.226221 4.807253 0.000000 5 N 5.477004 3.798415 5.501889 2.834325 0.000000 6 N 6.007508 5.106579 6.071168 3.070656 1.349162 7 N 7.664314 5.202502 5.365018 4.429451 2.188287 8 N 2.557869 5.212063 7.444047 2.763792 4.339501 9 N 9.342525 12.603997 13.240292 9.020141 10.087863 10 C 7.282911 5.747350 5.952765 4.016289 2.086892 11 C 6.609600 3.898713 5.047157 3.760800 1.345587 12 C 4.092428 2.970511 5.807357 2.418264 1.448602 13 C 4.027926 2.863686 4.885210 1.404310 2.475265 14 C 2.840171 3.001625 5.885088 2.431696 3.835905 15 C 3.706406 3.862047 5.622732 2.917094 5.021227 16 C 1.737025 4.195324 7.179246 2.934958 4.263593 17 C 1.716979 6.273404 9.550463 4.993214 5.934081 18 C 2.538996 6.283231 8.818252 4.087685 5.319506 19 C 8.187024 11.495247 12.342737 7.993541 9.099402 20 C 3.983654 7.563315 9.535311 4.766583 6.010117 21 C 4.696644 8.628237 10.880638 6.088439 7.001399 22 C 6.071031 9.853518 11.690304 6.975366 7.900473 23 C 6.754056 10.130534 11.287873 6.772544 7.930464 24 C 6.291518 9.247831 9.999334 5.617775 7.071406 25 C 4.975887 7.933336 9.049738 4.478943 6.057525 26 C 5.253077 2.369473 3.620831 2.358431 2.946640 27 C 6.420943 3.621266 2.346432 2.656341 3.581502 28 C 7.584972 4.073228 1.342463 4.042221 4.571558 29 C 7.821149 3.614844 2.348799 4.951140 5.026751 30 C 6.898291 2.344125 3.606867 4.798069 4.593548 31 C 5.577277 1.353783 4.062122 3.680767 3.585744 32 H 8.087074 6.822408 6.573321 4.738674 3.128628 33 H 6.758694 3.271488 4.849030 4.245414 2.133603 34 H 4.165926 4.768564 5.760914 0.972818 3.163600 35 H 2.834738 2.286473 6.213616 3.354142 4.119817 36 H 2.454485 7.181573 10.629117 6.057589 6.865292 37 H 4.418510 8.621397 11.389440 6.587605 7.259081 38 H 6.771471 10.706364 12.732665 7.998029 8.751832 39 H 7.118657 9.704721 9.860068 5.807180 7.395241 40 H 4.915128 7.333440 8.051466 3.624747 5.557553 41 H 6.575209 4.511511 2.587191 2.269262 3.725328 42 H 8.855382 4.506072 2.586824 5.994093 5.987683 43 H 7.328648 2.555566 4.508062 5.763254 5.316900 44 H 4.112100 2.272947 6.149478 3.359630 2.081399 45 H 3.559764 3.829839 6.742159 2.703697 2.047767 46 H 4.186705 4.695159 5.537041 2.567444 5.128359 47 H 3.457161 4.439983 6.591869 3.906016 5.935677 48 H 4.606378 3.558978 4.881363 3.300799 5.210379 6 7 8 9 10 6 N 0.000000 7 N 2.254849 0.000000 8 N 4.433089 6.387675 0.000000 9 N 9.113534 11.210319 7.625500 0.000000 10 C 1.319298 1.359780 5.717001 9.898371 0.000000 11 C 2.200568 1.320381 5.614359 11.270542 2.092676 12 C 2.432648 3.601845 3.305889 9.934095 3.475999 13 C 3.279579 4.346175 2.946072 9.982192 4.248441 14 C 4.614036 5.841867 2.479449 10.048914 5.705974 15 C 5.706702 6.828229 3.188627 10.387140 6.710644 16 C 4.739148 6.411493 1.300573 8.881541 5.995526 17 C 6.090058 8.067803 2.310106 7.752167 7.408161 18 C 5.262550 7.359055 1.381479 6.859227 6.567963 19 C 8.194397 10.346640 6.486080 1.157913 9.064682 20 C 5.623518 7.845605 2.465611 5.385263 6.852092 21 C 6.542923 8.785730 3.730186 4.831910 7.736815 22 C 7.249466 9.498824 4.874951 3.510029 8.337797 23 C 7.143810 9.356204 5.080656 2.595809 8.133494 24 C 6.310171 8.476884 4.249321 3.506756 7.292742 25 C 5.492408 7.677880 2.868723 4.830420 6.606307 26 C 3.955806 4.219373 4.419175 11.336545 4.543731 27 C 4.306538 4.273069 5.199732 11.548722 4.620895 28 C 5.361634 4.788472 6.552375 12.874941 5.423103 29 C 6.039971 5.232235 7.214864 13.936544 6.088097 30 C 5.795180 5.183307 6.678656 13.769683 6.028188 31 C 4.818206 4.693369 5.340970 12.531846 5.302354 32 H 2.101533 2.153702 6.349680 9.617723 1.080901 33 H 3.228929 2.152247 6.090375 12.207477 3.154112 34 H 3.162180 4.915033 1.958130 8.143366 4.278877 35 H 5.107420 6.093877 3.318125 10.935281 6.141151 36 H 6.971247 8.975356 3.352335 7.703125 8.280084 37 H 6.928288 9.123117 4.066874 5.639200 8.150378 38 H 8.087666 10.320791 5.834448 3.490300 9.148969 39 H 6.552647 8.607939 4.892654 3.484728 7.407973 40 H 5.067684 7.142724 2.520073 5.646386 6.150024 41 H 4.119865 4.369896 4.962781 10.773406 4.443908 42 H 6.973654 5.934332 8.291219 14.944897 6.891446 43 H 6.584780 5.855433 7.429233 14.660807 6.794732 44 H 3.263823 3.983668 3.991858 10.830818 4.138241 45 H 2.515831 4.197464 2.687198 9.059463 3.755537 46 H 5.579988 6.840738 2.994813 9.657621 6.568184 47 H 6.622620 7.831847 3.500848 10.588653 7.689882 48 H 6.025938 6.801127 4.187732 11.341688 6.878468 11 12 13 14 15 11 C 0.000000 12 C 2.528245 0.000000 13 C 3.326072 1.550663 0.000000 14 C 4.743709 2.546230 1.558903 0.000000 15 C 5.807634 3.912286 2.548534 1.534530 0.000000 16 C 5.424369 2.949169 2.510823 1.506147 2.484410 17 C 7.214368 4.755237 4.804414 3.913282 4.679119 18 C 6.645246 4.321317 4.250177 3.669466 4.361004 19 C 10.319061 8.865985 8.905724 8.923854 9.291411 20 C 7.348576 5.283270 5.262266 4.937194 5.501990 21 C 8.339865 6.316296 6.499817 6.141931 6.788827 22 C 9.212388 7.388732 7.566497 7.341821 7.907660 23 C 9.197697 7.572205 7.598075 7.538035 7.952809 24 C 8.309422 6.738814 6.576408 6.602758 6.897212 25 C 7.337661 5.547430 5.321432 5.240287 5.584229 26 C 3.171922 2.505420 1.525402 2.537380 3.011480 27 C 3.564805 3.573175 2.539131 3.625232 3.672147 28 C 4.182021 4.700704 3.809652 4.775057 4.688453 29 C 4.466056 5.049170 4.349459 5.132947 5.153479 30 C 4.152541 4.357857 3.844506 4.431627 4.704811 31 C 3.505813 3.080203 2.554824 3.129003 3.665529 32 H 3.136380 4.461652 5.174616 6.613131 7.557023 33 H 1.081683 2.860998 3.521404 4.795994 5.814658 34 H 4.298900 2.609113 1.929186 2.530783 3.117727 35 H 4.871891 2.762887 2.168019 1.092939 2.161103 36 H 8.145031 5.716873 5.864628 4.949717 5.677931 37 H 8.589092 6.470887 6.785677 6.300366 7.059183 38 H 10.054556 8.250085 8.527564 8.272644 8.887145 39 H 8.553881 7.201308 6.925015 7.084935 7.244224 40 H 6.780763 5.067502 4.608256 4.617251 4.809970 41 H 3.893309 3.829072 2.740828 3.869549 3.804082 42 H 5.288027 6.093840 5.432467 6.185695 6.124305 43 H 4.800590 5.030333 4.688889 5.105134 5.428088 44 H 2.751229 1.091017 2.187191 2.802741 4.227070 45 H 3.317498 1.091459 2.181134 2.770233 4.192671 46 H 5.977449 4.194190 2.764768 2.163608 1.091851 47 H 6.769062 4.709183 3.500014 2.169727 1.091897 48 H 5.763533 4.237955 2.810003 2.173183 1.092476 16 17 18 19 20 16 C 0.000000 17 C 2.430956 0.000000 18 C 2.222462 1.367011 0.000000 19 C 7.733841 6.606872 5.701339 0.000000 20 C 3.593281 2.534545 1.474088 4.227363 0.000000 21 C 4.713603 3.025259 2.502302 3.720863 1.401234 22 C 5.970170 4.402147 3.773930 2.454879 2.420718 23 C 6.312325 5.194282 4.263445 1.437910 2.789454 24 C 5.536584 4.936863 3.764242 2.455305 2.420924 25 C 4.152839 3.756656 2.486708 3.721970 1.400836 26 C 3.860719 6.236347 5.746732 10.288425 6.757411 27 C 4.880597 7.246889 6.570594 10.565001 7.396365 28 C 6.135735 8.536679 7.924226 11.910840 8.780000 29 C 6.580831 8.980421 8.553585 12.933405 9.556801 30 C 5.867407 8.192303 7.943987 12.716691 9.078010 31 C 4.518414 6.825231 6.581061 11.458526 7.736567 32 H 6.790849 8.032770 7.101081 8.879734 7.175729 33 H 5.677809 7.594136 7.167124 11.224308 8.024374 34 H 2.488161 4.231670 3.206597 7.091826 3.798600 35 H 2.121199 4.256236 4.323441 9.796492 5.697439 36 H 3.490314 1.079985 2.209078 6.596608 2.933700 37 H 4.815824 2.738147 2.725265 4.588552 2.160983 38 H 6.859511 5.069664 4.649815 2.672872 3.405643 39 H 6.182427 5.876925 4.635887 2.673842 3.405987 40 H 3.772374 4.023347 2.684001 4.598236 2.150516 41 H 4.910286 7.166392 6.316739 9.832881 6.959208 42 H 7.647299 10.048739 9.632859 13.957216 10.630864 43 H 6.505963 8.738342 8.631255 13.590124 9.837966 44 H 3.331261 5.057732 4.903336 9.745915 6.009407 45 H 2.569262 3.918921 3.467572 7.978984 4.371158 46 H 2.753467 4.789397 4.191829 8.598735 5.099982 47 H 2.700595 4.499878 4.423994 9.483088 5.623152 48 H 3.438661 5.713326 5.412712 10.262360 6.543326 21 22 23 24 25 21 C 0.000000 22 C 1.385609 0.000000 23 C 2.407264 1.400452 0.000000 24 C 2.792115 2.429703 1.399294 0.000000 25 C 2.418125 2.792356 2.407291 1.386583 0.000000 26 C 8.017026 9.060913 9.019569 7.926163 6.715321 27 C 8.717756 9.631637 9.393163 8.185009 7.096235 28 C 10.100652 11.017448 10.761108 9.535643 8.468910 29 C 10.834607 11.849326 11.722190 10.556793 9.411470 30 C 10.286613 11.398212 11.432844 10.364550 9.134249 31 C 8.923301 10.056854 10.147432 9.127530 7.866936 32 H 7.978471 8.411126 8.093574 7.296666 6.803067 33 H 9.037971 9.999375 10.049868 9.150583 8.095672 34 H 5.122956 6.006708 5.837272 4.721943 3.540053 35 H 6.788207 8.059742 8.387601 7.541920 6.167099 36 H 2.925065 4.243749 5.257056 5.274287 4.278553 37 H 1.084760 2.135980 3.387460 3.876648 3.404605 38 H 2.149460 1.084140 2.157005 3.410086 3.876446 39 H 3.876399 3.410355 2.155953 1.084315 2.150491 40 H 3.398100 3.876136 3.392577 2.145729 1.083824 41 H 8.303838 9.104211 8.731718 7.466671 6.477367 42 H 11.914127 12.918664 12.765147 11.580742 10.456342 43 H 10.995081 12.157888 12.278485 11.260441 9.999166 44 H 6.953154 8.106828 8.422253 7.666941 6.438709 45 H 5.308017 6.391507 6.669791 5.955560 4.778479 46 H 6.454385 7.445912 7.322564 6.171307 4.936545 47 H 6.818978 7.979119 8.129223 7.167894 5.851907 48 H 7.845413 8.950691 8.946473 7.839149 6.554432 26 27 28 29 30 26 C 0.000000 27 C 1.394728 0.000000 28 C 2.404904 1.386697 0.000000 29 C 2.824528 2.432090 1.385930 0.000000 30 C 2.444718 2.791690 2.383085 1.390932 0.000000 31 C 1.394757 2.381277 2.719677 2.392720 1.384807 32 H 5.512430 5.444842 6.213886 6.970132 7.022531 33 H 3.005540 3.504327 3.859716 3.817488 3.353736 34 H 3.204828 3.626329 5.012798 5.891695 5.644403 35 H 2.756798 4.031900 4.985331 5.043554 4.094099 36 H 7.289783 8.322199 9.605911 10.017579 9.184071 37 H 8.307950 9.147850 10.512682 11.130088 10.458079 38 H 10.035021 10.651247 12.036606 12.836053 12.337814 39 H 8.161247 8.236994 9.539120 10.655115 10.603604 40 H 5.905719 6.169431 7.523972 8.520363 8.337154 41 H 2.150459 1.082230 2.147255 3.405908 3.873763 42 H 3.907609 3.405126 2.144503 1.083405 2.166242 43 H 3.410226 3.874650 3.381809 2.166619 1.083605 44 H 2.748625 3.999428 4.926175 4.970812 4.029892 45 H 3.458208 4.473998 5.689341 6.110204 5.412215 46 H 3.347378 3.685369 4.798894 5.526142 5.307400 47 H 4.013806 4.728027 5.662653 6.010349 5.466590 48 H 2.673264 3.175630 3.945427 4.300767 3.939947 31 32 33 34 35 31 C 0.000000 32 H 6.339220 0.000000 33 H 2.908066 4.169496 0.000000 34 H 4.437887 4.907817 4.881143 0.000000 35 H 2.824340 7.123674 4.713627 3.528305 0.000000 36 H 7.820786 8.860052 8.527653 5.270555 5.200643 37 H 9.076234 8.464354 9.215469 5.654159 6.792337 38 H 10.983358 9.184719 10.842445 7.030999 8.927445 39 H 9.439639 7.312254 9.426904 5.005061 8.087379 40 H 7.125548 6.405672 7.505373 2.751391 5.628692 41 H 3.371211 5.119710 4.108587 3.196113 4.518634 42 H 3.388287 7.722662 4.579289 6.944964 6.051703 43 H 2.134312 7.808292 3.862416 6.560761 4.565390 44 H 2.792229 5.173626 2.714241 3.599042 2.573231 45 H 4.095174 4.602729 3.807142 2.481002 3.099517 46 H 4.303066 7.303808 6.147445 2.678662 3.062915 47 H 4.468564 8.536293 6.737457 3.939372 2.514648 48 H 3.135991 7.762751 5.614989 3.769382 2.487029 36 37 38 39 40 36 H 0.000000 37 H 2.310679 0.000000 38 H 4.709806 2.464893 0.000000 39 H 6.288060 4.960895 4.302615 0.000000 40 H 4.746752 4.298288 4.960245 2.480328 0.000000 41 H 8.243402 8.846989 10.147712 7.413549 5.500601 42 H 11.081613 12.213467 13.909426 11.639753 9.546284 43 H 9.679328 11.080543 13.063513 11.553880 9.247399 44 H 5.949941 6.957706 8.909578 8.194577 6.014085 45 H 4.829920 5.427750 7.215853 6.525876 4.471505 46 H 5.799193 6.882420 8.471546 6.404468 4.055873 47 H 5.389922 6.997752 8.910254 7.589817 5.189007 48 H 6.710699 8.118654 9.940926 8.109560 5.714422 41 42 43 44 45 41 H 0.000000 42 H 4.286465 0.000000 43 H 4.956832 2.530274 0.000000 44 H 4.496109 5.968481 4.496248 0.000000 45 H 4.556933 7.164978 6.058543 1.777106 0.000000 46 H 3.501035 6.490686 6.149899 4.746828 4.378082 47 H 4.879980 6.933601 6.060220 4.907744 4.853551 48 H 3.504271 5.205153 4.657035 4.436058 4.755330 46 47 48 46 H 0.000000 47 H 1.777028 0.000000 48 H 1.776235 1.772820 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2362669 0.0729565 0.0653062 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.3185326376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.034483 -0.013234 0.017944 Rot= 1.000000 0.000562 0.000439 -0.000565 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2616 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2243 847. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88251469 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 0.000938084 -0.000365826 -0.000452249 2 9 -0.000025473 -0.000530965 -0.000090928 3 9 0.000803168 -0.000292047 -0.000444478 4 8 0.002561087 0.002207783 -0.002566019 5 7 0.002907955 0.000689848 0.001074602 6 7 -0.000389200 -0.001351439 0.001190042 7 7 0.000773224 0.001479130 -0.000669849 8 7 -0.000792997 -0.000970614 0.001424074 9 7 -0.000178007 -0.000170793 0.000185087 10 6 -0.002644671 0.000003923 -0.001412030 11 6 0.000021948 -0.000455195 0.000563945 12 6 -0.000461003 -0.000104350 -0.000508948 13 6 -0.000415666 0.000326266 0.000199065 14 6 0.000556337 -0.000056119 -0.000575193 15 6 -0.000215338 0.000064254 -0.000067285 16 6 -0.002456049 0.001090705 0.000043847 17 6 0.000437183 -0.000028560 -0.000158045 18 6 0.000151699 -0.000197505 0.000683635 19 6 0.000550639 0.000264745 -0.000285928 20 6 0.000207247 -0.000111187 0.000008576 21 6 -0.000121822 0.000089977 -0.000327203 22 6 0.000447848 -0.000228579 0.000079513 23 6 -0.000667068 0.000067338 0.000074414 24 6 0.000379980 -0.000221206 0.000278885 25 6 -0.000480003 0.000298695 0.000115564 26 6 -0.000029012 -0.000671337 0.000280486 27 6 -0.000124294 -0.000165974 0.000175381 28 6 -0.001242979 0.000456507 0.000919236 29 6 0.000525407 -0.000149815 -0.000326686 30 6 -0.000098183 -0.000044347 0.000153827 31 6 -0.000537507 -0.000256258 0.000228174 32 1 -0.000232288 -0.000066095 -0.000070418 33 1 0.000396880 0.000248186 -0.000007792 34 1 -0.000728146 -0.001303242 0.000816928 35 1 -0.000179937 0.000279981 -0.000218058 36 1 -0.000042438 0.000056095 -0.000126118 37 1 0.000029281 -0.000050853 -0.000014265 38 1 -0.000007831 0.000005700 -0.000087441 39 1 -0.000097660 0.000031479 0.000025577 40 1 0.000093067 -0.000107245 0.000001422 41 1 0.000092225 -0.000094072 0.000022467 42 1 -0.000139543 0.000045676 0.000052190 43 1 0.000041040 -0.000005462 -0.000048974 44 1 0.000333029 0.000363154 0.000007647 45 1 0.000175663 0.000039250 -0.000215051 46 1 -0.000013488 -0.000033386 -0.000008691 47 1 -0.000061342 -0.000102804 -0.000009605 48 1 -0.000041046 0.000026581 0.000086667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002907955 RMS 0.000695472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454783 RMS 0.000564477 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= -2.36D-04 DEPred=-4.20D-04 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2808D-01 Trust test= 5.62D-01 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00219 0.00275 0.00309 0.00520 0.00692 Eigenvalues --- 0.01020 0.01106 0.01248 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 0.04249 0.04457 Eigenvalues --- 0.04646 0.05093 0.05388 0.05599 0.05658 Eigenvalues --- 0.05792 0.06498 0.07304 0.09350 0.12578 Eigenvalues --- 0.15315 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 --- 0.17201 0.17464 0.18350 0.21964 0.22084 Eigenvalues --- 0.22379 0.22872 0.23424 0.23547 0.23672 Eigenvalues --- 0.23840 0.24485 0.24544 0.24700 0.24969 Eigenvalues --- 0.24987 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26449 0.27544 0.28997 0.29019 Eigenvalues --- 0.30704 0.31175 0.32850 0.33711 0.34476 Eigenvalues --- 0.34536 0.34544 0.34575 0.34633 0.34853 Eigenvalues --- 0.35274 0.35381 0.35492 0.35503 0.35530 Eigenvalues --- 0.35549 0.35605 0.35720 0.35785 0.36029 Eigenvalues --- 0.36161 0.38149 0.39775 0.41897 0.42545 Eigenvalues --- 0.43059 0.43200 0.44773 0.45767 0.45952 Eigenvalues --- 0.46725 0.46820 0.46880 0.47039 0.47224 Eigenvalues --- 0.47803 0.48015 0.48160 0.49528 0.52242 Eigenvalues --- 0.52650 0.53810 0.54216 0.56475 0.59393 Eigenvalues --- 0.62310 0.64723 1.29490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.14905541D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95931 0.04069 Iteration 1 RMS(Cart)= 0.06933131 RMS(Int)= 0.00088298 Iteration 2 RMS(Cart)= 0.00158979 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28250 -0.00095 0.00008 -0.00335 -0.00327 3.27923 R2 3.24462 0.00016 0.00010 -0.00160 -0.00150 3.24312 R3 2.55828 -0.00017 0.00013 -0.00242 -0.00229 2.55599 R4 2.53689 0.00096 -0.00026 0.00579 0.00552 2.54241 R5 2.65376 0.00066 -0.00023 0.00506 0.00483 2.65859 R6 1.83836 0.00135 -0.00009 0.00332 0.00323 1.84159 R7 2.54955 -0.00124 -0.00011 0.00040 0.00029 2.54984 R8 2.54279 0.00037 0.00023 -0.00349 -0.00326 2.53953 R9 2.73746 0.00097 -0.00027 0.00654 0.00626 2.74372 R10 2.49311 0.00004 -0.00002 0.00042 0.00040 2.49351 R11 2.56961 -0.00007 -0.00003 0.00041 0.00037 2.56999 R12 2.49516 -0.00075 -0.00033 0.00487 0.00455 2.49971 R13 2.45773 0.00128 -0.00006 0.00247 0.00241 2.46014 R14 2.61062 0.00012 -0.00004 0.00094 0.00090 2.61152 R15 2.18814 0.00006 -0.00005 0.00091 0.00086 2.18900 R16 2.04261 -0.00024 -0.00006 0.00050 0.00045 2.04306 R17 2.04409 -0.00016 0.00001 -0.00042 -0.00041 2.04367 R18 2.93033 0.00060 -0.00000 0.00154 0.00154 2.93187 R19 2.06172 -0.00005 0.00008 -0.00149 -0.00141 2.06032 R20 2.06256 -0.00023 0.00003 -0.00107 -0.00103 2.06152 R21 2.94590 0.00159 0.00012 0.00213 0.00224 2.94814 R22 2.88259 -0.00150 -0.00010 -0.00168 -0.00178 2.88081 R23 2.89984 0.00003 -0.00000 0.00007 0.00007 2.89991 R24 2.84621 0.00170 0.00002 0.00346 0.00347 2.84968 R25 2.06535 0.00035 0.00006 -0.00036 -0.00030 2.06505 R26 2.06330 0.00000 -0.00002 0.00044 0.00042 2.06372 R27 2.06339 0.00011 0.00004 -0.00052 -0.00048 2.06291 R28 2.06448 -0.00008 -0.00001 -0.00004 -0.00004 2.06444 R29 2.58328 -0.00047 -0.00003 -0.00025 -0.00028 2.58299 R30 2.04088 -0.00009 -0.00004 0.00043 0.00040 2.04128 R31 2.78562 0.00018 0.00001 0.00013 0.00014 2.78576 R32 2.71726 0.00015 0.00008 -0.00108 -0.00101 2.71625 R33 2.64795 -0.00017 -0.00011 0.00160 0.00149 2.64944 R34 2.64720 -0.00020 -0.00012 0.00182 0.00170 2.64889 R35 2.61842 0.00026 0.00001 0.00026 0.00027 2.61869 R36 2.04990 -0.00005 0.00003 -0.00058 -0.00055 2.04935 R37 2.64647 -0.00035 -0.00010 0.00118 0.00109 2.64756 R38 2.04873 -0.00008 0.00000 -0.00022 -0.00021 2.04851 R39 2.64428 -0.00021 -0.00008 0.00106 0.00098 2.64526 R40 2.62026 0.00029 0.00002 0.00002 0.00005 2.62031 R41 2.04906 -0.00011 -0.00001 -0.00009 -0.00009 2.04896 R42 2.04813 0.00001 0.00000 -0.00006 -0.00005 2.04808 R43 2.63565 -0.00049 -0.00006 0.00027 0.00021 2.63586 R44 2.63571 -0.00029 -0.00001 -0.00030 -0.00030 2.63541 R45 2.62048 -0.00030 0.00002 -0.00075 -0.00073 2.61974 R46 2.04512 0.00013 0.00001 0.00004 0.00005 2.04517 R47 2.61903 -0.00011 0.00001 -0.00030 -0.00029 2.61873 R48 2.62848 0.00025 0.00002 0.00015 0.00016 2.62864 R49 2.04734 -0.00005 -0.00001 0.00007 0.00006 2.04740 R50 2.61691 0.00001 -0.00003 0.00059 0.00056 2.61746 R51 2.04772 -0.00002 0.00001 -0.00018 -0.00017 2.04754 A1 1.56145 0.00067 -0.00003 0.00235 0.00231 1.56377 A2 1.86921 -0.00021 0.00037 -0.00731 -0.00695 1.86226 A3 1.91104 0.00089 0.00011 0.00065 0.00076 1.91179 A4 2.10765 -0.00047 -0.00031 0.00424 0.00392 2.11157 A5 2.26128 -0.00041 0.00019 -0.00425 -0.00408 2.25721 A6 1.79582 -0.00176 -0.00036 0.00094 0.00059 1.79641 A7 1.79173 -0.00164 -0.00024 -0.00057 -0.00081 1.79092 A8 1.95274 0.00094 0.00014 0.00048 0.00063 1.95337 A9 2.00052 0.00208 0.00041 -0.00088 -0.00046 2.00006 A10 2.12772 -0.00111 -0.00020 0.00006 -0.00014 2.12758 A11 2.15492 -0.00098 -0.00021 0.00081 0.00059 2.15551 A12 1.92564 0.00042 0.00008 -0.00014 -0.00006 1.92558 A13 2.14110 0.00024 0.00004 0.00057 0.00060 2.14170 A14 2.21642 -0.00066 -0.00012 -0.00049 -0.00063 2.21579 A15 1.94064 0.00149 0.00012 0.00281 0.00292 1.94356 A16 1.90722 -0.00065 0.00017 -0.00381 -0.00364 1.90358 A17 1.86059 -0.00064 -0.00029 0.00051 0.00023 1.86082 A18 1.92984 0.00008 -0.00010 0.00504 0.00494 1.93478 A19 1.92105 -0.00058 -0.00004 -0.00279 -0.00282 1.91823 A20 1.90291 0.00026 0.00013 -0.00207 -0.00193 1.90098 A21 1.91541 -0.00065 0.00013 -0.00128 -0.00115 1.91426 A22 1.92312 0.00191 0.00025 0.00724 0.00750 1.93062 A23 1.87010 -0.00087 -0.00031 -0.00193 -0.00223 1.86788 A24 1.91876 -0.00018 0.00022 -0.00213 -0.00191 1.91685 A25 1.90365 0.00145 -0.00007 0.00427 0.00420 1.90784 A26 1.93212 -0.00167 -0.00024 -0.00616 -0.00640 1.92572 A27 1.93631 -0.00060 -0.00007 0.00267 0.00256 1.93887 A28 1.91975 0.00245 0.00039 0.00867 0.00905 1.92879 A29 1.89194 -0.00078 -0.00017 -0.00453 -0.00468 1.88726 A30 1.91252 -0.00084 -0.00006 0.00213 0.00202 1.91454 A31 1.91157 0.00049 0.00001 -0.00409 -0.00408 1.90749 A32 1.89107 -0.00072 -0.00011 -0.00517 -0.00526 1.88581 A33 1.91611 0.00005 -0.00015 0.00282 0.00267 1.91878 A34 1.92449 0.00007 0.00015 -0.00237 -0.00222 1.92227 A35 1.92866 -0.00010 -0.00004 0.00027 0.00023 1.92889 A36 1.90115 -0.00005 0.00005 -0.00114 -0.00108 1.90007 A37 1.89917 0.00003 -0.00009 0.00170 0.00161 1.90077 A38 1.89374 -0.00001 0.00007 -0.00129 -0.00123 1.89252 A39 1.98876 -0.00112 -0.00007 -0.00174 -0.00183 1.98693 A40 2.13112 -0.00063 -0.00016 0.00077 0.00059 2.13171 A41 2.16327 0.00174 0.00022 0.00087 0.00106 2.16433 A42 1.92536 0.00017 0.00005 -0.00068 -0.00064 1.92472 A43 2.11186 -0.00020 0.00008 -0.00199 -0.00190 2.10995 A44 2.24571 0.00003 -0.00013 0.00269 0.00256 2.24827 A45 1.99639 -0.00067 -0.00009 -0.00039 -0.00049 1.99591 A46 2.08349 0.00041 0.00004 0.00057 0.00061 2.08409 A47 2.20323 0.00025 0.00005 -0.00017 -0.00011 2.20311 A48 2.11113 -0.00009 0.00007 -0.00140 -0.00134 2.10979 A49 2.08978 0.00024 0.00002 0.00030 0.00032 2.09011 A50 2.08227 -0.00015 -0.00009 0.00110 0.00102 2.08329 A51 2.10482 0.00007 0.00005 -0.00074 -0.00069 2.10413 A52 2.09808 -0.00003 -0.00012 0.00197 0.00185 2.09993 A53 2.08014 -0.00004 0.00006 -0.00119 -0.00113 2.07901 A54 2.08646 0.00002 0.00010 -0.00168 -0.00158 2.08488 A55 2.10315 -0.00004 0.00011 -0.00213 -0.00202 2.10113 A56 2.09354 0.00001 -0.00021 0.00381 0.00360 2.09714 A57 2.08977 0.00015 0.00007 -0.00087 -0.00079 2.08898 A58 2.09177 -0.00014 0.00014 -0.00280 -0.00266 2.08911 A59 2.10164 -0.00001 -0.00021 0.00366 0.00345 2.10509 A60 2.08673 -0.00003 0.00016 -0.00287 -0.00271 2.08401 A61 2.09329 0.00002 -0.00021 0.00377 0.00356 2.09685 A62 2.10316 0.00000 0.00005 -0.00090 -0.00085 2.10231 A63 2.10439 0.00009 -0.00001 0.00054 0.00053 2.10492 A64 2.08281 0.00009 -0.00012 0.00260 0.00248 2.08529 A65 2.09595 -0.00017 0.00014 -0.00315 -0.00301 2.09294 A66 2.10735 -0.00018 -0.00013 0.00201 0.00184 2.10919 A67 2.12932 -0.00028 0.00003 -0.00112 -0.00112 2.12819 A68 2.04595 0.00047 0.00010 -0.00044 -0.00036 2.04559 A69 2.08882 -0.00025 -0.00001 -0.00077 -0.00078 2.08805 A70 2.09385 0.00015 -0.00010 0.00223 0.00213 2.09598 A71 2.10050 0.00011 0.00010 -0.00144 -0.00134 2.09916 A72 2.06946 -0.00024 0.00011 -0.00258 -0.00247 2.06699 A73 2.07381 0.00003 -0.00003 0.00056 0.00053 2.07435 A74 2.13991 0.00022 -0.00008 0.00202 0.00194 2.14185 A75 2.06348 -0.00013 0.00007 -0.00147 -0.00141 2.06207 A76 2.09547 0.00022 -0.00015 0.00336 0.00321 2.09869 A77 2.12424 -0.00008 0.00008 -0.00189 -0.00181 2.12243 A78 2.07845 -0.00006 -0.00001 0.00004 0.00003 2.07848 A79 2.12459 -0.00003 0.00009 -0.00174 -0.00166 2.12293 A80 2.08015 0.00010 -0.00008 0.00171 0.00163 2.08177 A81 2.07861 -0.00015 0.00009 -0.00195 -0.00186 2.07674 A82 2.05473 0.00040 -0.00001 0.00140 0.00138 2.05611 A83 2.14975 -0.00024 -0.00007 0.00062 0.00055 2.15030 A84 3.14678 -0.00048 -0.00029 -0.01562 -0.01591 3.13087 A85 3.13657 0.00037 0.00032 0.01052 0.01083 3.14741 D1 -0.00353 0.00013 0.00008 0.00602 0.00609 0.00256 D2 3.12870 -0.00021 -0.00035 -0.00583 -0.00617 3.12253 D3 0.00880 -0.00008 -0.00004 -0.00376 -0.00380 0.00500 D4 -3.11056 -0.00004 0.00013 -0.00470 -0.00457 -3.11512 D5 1.15759 0.00051 -0.00211 0.06422 0.06211 1.21970 D6 -0.95768 -0.00007 -0.00263 0.06304 0.06041 -0.89727 D7 -3.06090 0.00139 -0.00230 0.06752 0.06522 -2.99569 D8 0.00736 0.00002 0.00011 -0.00226 -0.00215 0.00521 D9 3.07074 0.00012 -0.00000 0.00523 0.00526 3.07599 D10 -0.00796 -0.00010 -0.00020 0.00150 0.00131 -0.00665 D11 3.14114 0.00007 -0.00036 0.00910 0.00874 -3.13331 D12 -3.06235 -0.00023 -0.00004 -0.00738 -0.00740 -3.06975 D13 0.08675 -0.00006 -0.00020 0.00022 0.00003 0.08678 D14 -1.58149 0.00035 -0.00034 0.01477 0.01442 -1.56707 D15 2.56660 -0.00030 -0.00042 0.00916 0.00875 2.57535 D16 0.51249 0.00009 -0.00050 0.01330 0.01279 0.52528 D17 1.46442 0.00054 -0.00050 0.02430 0.02380 1.48821 D18 -0.67068 -0.00010 -0.00057 0.01869 0.01813 -0.65255 D19 -2.72479 0.00028 -0.00066 0.02283 0.02217 -2.70262 D20 -0.00460 0.00006 -0.00000 0.00237 0.00237 -0.00224 D21 3.13058 -0.00001 -0.00002 0.00034 0.00032 3.13091 D22 0.00003 -0.00012 -0.00011 -0.00151 -0.00162 -0.00158 D23 -3.13504 -0.00005 -0.00009 0.00056 0.00047 -3.13457 D24 0.00475 0.00012 0.00018 -0.00005 0.00013 0.00488 D25 3.13842 -0.00005 0.00035 -0.00805 -0.00768 3.13074 D26 -0.00279 -0.00014 -0.00009 -0.00648 -0.00656 -0.00936 D27 -3.13482 0.00022 0.00035 0.00563 0.00597 -3.12886 D28 0.00996 0.00008 0.00006 0.00350 0.00356 0.01353 D29 3.13869 0.00006 -0.00004 0.00411 0.00407 -3.14043 D30 0.96474 -0.00112 -0.00296 -0.00010 -0.00307 0.96167 D31 3.08263 0.00072 -0.00242 0.00671 0.00428 3.08691 D32 -1.07906 -0.00054 -0.00263 0.00048 -0.00215 -1.08121 D33 3.08669 -0.00088 -0.00273 0.00043 -0.00229 3.08439 D34 -1.07861 0.00096 -0.00219 0.00724 0.00505 -1.07355 D35 1.04289 -0.00030 -0.00239 0.00101 -0.00138 1.04151 D36 -1.09299 -0.00088 -0.00265 -0.00072 -0.00336 -1.09636 D37 1.02490 0.00096 -0.00211 0.00609 0.00398 1.02888 D38 -3.13679 -0.00030 -0.00231 -0.00013 -0.00245 -3.13924 D39 -1.01287 0.00050 0.00096 0.04148 0.04243 -0.97044 D40 1.10603 0.00069 0.00110 0.05174 0.05286 1.15888 D41 -3.11242 0.00076 0.00109 0.04779 0.04888 -3.06354 D42 -3.12614 0.00019 0.00049 0.03978 0.04026 -3.08588 D43 -1.00724 0.00038 0.00063 0.05004 0.05069 -0.95656 D44 1.05750 0.00045 0.00062 0.04609 0.04671 1.10421 D45 1.05264 -0.00042 0.00059 0.03981 0.04038 1.09302 D46 -3.11164 -0.00023 0.00073 0.05007 0.05080 -3.06084 D47 -1.04690 -0.00016 0.00072 0.04611 0.04682 -1.00008 D48 -0.01344 0.00010 -0.00111 -0.03812 -0.03922 -0.05266 D49 -3.11778 -0.00017 -0.00093 -0.05302 -0.05394 3.11147 D50 2.05888 -0.00038 -0.00116 -0.03842 -0.03958 2.01931 D51 -1.04545 -0.00064 -0.00098 -0.05331 -0.05430 -1.09974 D52 -2.11093 -0.00072 -0.00109 -0.04218 -0.04327 -2.15420 D53 1.06792 -0.00098 -0.00091 -0.05707 -0.05799 1.00993 D54 1.01070 0.00104 -0.00014 0.01133 0.01118 1.02188 D55 3.10544 0.00106 -0.00007 0.01021 0.01014 3.11557 D56 -1.08421 0.00104 0.00008 0.00725 0.00733 -1.07688 D57 -1.11244 -0.00108 -0.00055 -0.00272 -0.00327 -1.11571 D58 0.98230 -0.00107 -0.00048 -0.00384 -0.00432 0.97797 D59 3.07584 -0.00109 -0.00033 -0.00680 -0.00713 3.06871 D60 3.09854 0.00001 -0.00039 0.00475 0.00437 3.10291 D61 -1.08991 0.00002 -0.00032 0.00364 0.00332 -1.08659 D62 1.00364 0.00000 -0.00016 0.00067 0.00051 1.00415 D63 2.38596 0.00004 -0.00076 0.01079 0.01002 2.39598 D64 -0.76595 -0.00036 -0.00123 -0.00229 -0.00353 -0.76948 D65 -1.76417 0.00033 -0.00063 0.02114 0.02053 -1.74364 D66 1.36711 -0.00007 -0.00110 0.00807 0.00698 1.37409 D67 0.32068 0.00001 -0.00072 0.01435 0.01364 0.33432 D68 -2.83123 -0.00039 -0.00119 0.00128 0.00009 -2.83114 D69 -0.01242 0.00003 0.00000 0.00106 0.00106 -0.01137 D70 -3.14011 0.00005 0.00011 0.00040 0.00050 -3.13961 D71 3.10475 -0.00002 -0.00019 0.00201 0.00182 3.10658 D72 -0.02293 -0.00001 -0.00008 0.00135 0.00127 -0.02166 D73 2.84823 0.00003 -0.00008 0.00305 0.00298 2.85121 D74 -0.29506 0.00003 -0.00013 0.00401 0.00388 -0.29118 D75 -0.30789 0.00001 -0.00019 0.00373 0.00355 -0.30435 D76 2.83199 0.00001 -0.00024 0.00470 0.00445 2.83645 D77 3.12700 0.00002 -0.00009 0.00221 0.00212 3.12913 D78 -0.03334 0.00002 -0.00024 0.00489 0.00465 -0.02870 D79 -0.01289 0.00002 -0.00003 0.00126 0.00122 -0.01167 D80 3.10995 0.00002 -0.00019 0.00393 0.00375 3.11369 D81 -3.13063 -0.00002 0.00010 -0.00235 -0.00225 -3.13288 D82 0.00339 -0.00004 0.00015 -0.00368 -0.00353 -0.00014 D83 0.00928 -0.00002 0.00004 -0.00140 -0.00136 0.00792 D84 -3.13988 -0.00004 0.00009 -0.00274 -0.00264 3.14066 D85 0.00743 -0.00000 -0.00002 0.00020 0.00018 0.00762 D86 3.13964 -0.00001 -0.00006 0.00073 0.00067 3.14031 D87 -3.11560 -0.00000 0.00014 -0.00248 -0.00234 -3.11794 D88 0.01661 -0.00001 0.00009 -0.00195 -0.00186 0.01475 D89 3.13984 -0.00004 0.00005 -0.00196 -0.00191 3.13793 D90 0.00172 -0.00002 0.00005 -0.00154 -0.00149 0.00023 D91 0.00758 -0.00003 0.00009 -0.00245 -0.00236 0.00522 D92 -3.13054 -0.00001 0.00010 -0.00204 -0.00194 -3.13248 D93 3.13980 0.00004 -0.00003 0.00181 0.00177 3.14157 D94 0.00197 0.00003 -0.00010 0.00274 0.00264 0.00461 D95 -0.00527 0.00002 -0.00004 0.00139 0.00135 -0.00392 D96 3.14009 0.00001 -0.00011 0.00232 0.00222 -3.14088 D97 -0.00030 -0.00000 -0.00001 0.00009 0.00008 -0.00022 D98 -3.13427 0.00001 -0.00006 0.00141 0.00135 -3.13292 D99 3.13751 0.00000 0.00006 -0.00084 -0.00078 3.13673 D100 0.00354 0.00002 0.00001 0.00048 0.00049 0.00403 D101 -3.10737 -0.00003 0.00015 -0.00547 -0.00533 -3.11270 D102 0.02816 -0.00011 -0.00017 -0.00270 -0.00288 0.02528 D103 -0.00131 0.00021 -0.00002 0.00872 0.00870 0.00739 D104 3.13421 0.00013 -0.00034 0.01149 0.01115 -3.13782 D105 -0.02248 -0.00017 -0.00021 0.00070 0.00049 -0.02199 D106 3.10421 0.00008 -0.00015 0.00692 0.00676 3.11096 D107 -3.12806 -0.00041 -0.00003 -0.01374 -0.01376 3.14136 D108 -0.00137 -0.00017 0.00003 -0.00753 -0.00750 -0.00887 D109 3.14098 -0.00007 0.00006 -0.00373 -0.00367 3.13731 D110 0.00309 -0.00011 0.00001 -0.00433 -0.00432 -0.00123 D111 0.00549 0.00001 0.00038 -0.00652 -0.00614 -0.00066 D112 -3.13241 -0.00003 0.00033 -0.00712 -0.00679 -3.13920 D113 -3.13999 -0.00008 -0.00004 -0.00245 -0.00250 3.14070 D114 0.00029 0.00001 -0.00008 0.00162 0.00154 0.00184 D115 -0.00210 -0.00004 0.00001 -0.00186 -0.00185 -0.00395 D116 3.13818 0.00005 -0.00003 0.00221 0.00219 3.14037 D117 -0.00059 0.00009 -0.00000 0.00325 0.00325 0.00266 D118 3.13973 0.00014 0.00002 0.00449 0.00451 -3.13894 D119 -3.14085 -0.00000 0.00004 -0.00090 -0.00086 3.14148 D120 -0.00052 0.00004 0.00006 0.00034 0.00041 -0.00012 D121 3.12923 0.00025 0.00004 0.00762 0.00766 3.13689 D122 0.00235 0.00002 -0.00002 0.00152 0.00149 0.00384 D123 -0.01113 0.00021 0.00002 0.00642 0.00643 -0.00470 D124 -3.13801 -0.00003 -0.00004 0.00031 0.00026 -3.13774 Item Value Threshold Converged? Maximum Force 0.002455 0.000002 NO RMS Force 0.000564 0.000001 NO Maximum Displacement 0.303217 0.000006 NO RMS Displacement 0.069172 0.000004 NO Predicted change in Energy=-3.234187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977534 7.865217 6.603326 2 9 0 -2.041924 10.754839 2.947057 3 9 0 2.302772 9.688760 -0.105752 4 8 0 1.122556 8.338811 4.354938 5 7 0 1.196037 11.084455 5.070904 6 7 0 2.271526 10.773487 5.824082 7 7 0 2.759414 12.473940 4.425937 8 7 0 -0.477030 7.350600 6.480546 9 7 0 3.685300 4.370474 12.134679 10 6 0 3.182887 11.631037 5.405593 11 6 0 1.505562 12.095181 4.241088 12 6 0 -0.028424 10.309365 5.160296 13 6 0 -0.024354 9.128447 4.154066 14 6 0 -1.317587 8.274770 4.334810 15 6 0 -1.306485 7.052446 3.407070 16 6 0 -1.457538 7.824397 5.767150 17 6 0 -2.217264 7.203975 7.992588 18 6 0 -0.887002 7.000672 7.753052 19 6 0 2.920645 4.819079 11.389107 20 6 0 0.094439 6.445809 8.702817 21 6 0 -0.179180 6.402475 10.077199 22 6 0 0.742164 5.865959 10.962402 23 6 0 1.959430 5.372540 10.474884 24 6 0 2.250106 5.417804 9.106333 25 6 0 1.318459 5.952973 8.229801 26 6 0 0.054398 9.676599 2.733747 27 6 0 1.160895 9.414015 1.926103 28 6 0 1.222080 9.953591 0.650578 29 6 0 0.219673 10.754651 0.127267 30 6 0 -0.891540 11.018138 0.921438 31 6 0 -0.952340 10.477436 2.195193 32 1 0 4.179647 11.654853 5.823639 33 1 0 0.794001 12.519358 3.545875 34 1 0 1.003542 7.884195 5.208672 35 1 0 -2.177283 8.904274 4.092292 36 1 0 -2.785408 6.986951 8.885301 37 1 0 -1.110234 6.803023 10.462903 38 1 0 0.528222 5.834940 12.024654 39 1 0 3.194286 5.033155 8.737278 40 1 0 1.531552 5.984760 7.167636 41 1 0 1.967947 8.795005 2.295931 42 1 0 0.309489 11.156448 -0.874897 43 1 0 -1.709173 11.635102 0.568120 44 1 0 -0.879911 10.966959 4.983559 45 1 0 -0.082193 9.927611 6.180815 46 1 0 -0.429252 6.435800 3.614030 47 1 0 -2.204806 6.452627 3.564937 48 1 0 -1.279926 7.366006 2.360921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.753271 0.000000 3 F 8.730330 5.415953 0.000000 4 O 4.700029 4.222944 4.807600 0.000000 5 N 5.489126 3.886356 5.474540 2.838410 0.000000 6 N 6.051271 5.184927 6.028311 3.066947 1.349317 7 N 7.674237 5.309919 5.338722 4.447880 2.188789 8 N 2.555861 5.150076 7.521543 2.837859 4.327577 9 N 9.338225 12.568755 13.417290 9.101633 10.058374 10 C 7.318931 5.840442 5.909480 4.023381 2.087664 11 C 6.600827 4.006955 5.032039 3.777562 1.343862 12 C 4.093097 3.025072 5.792313 2.420009 1.451916 13 C 4.039294 2.858778 4.886257 1.406867 2.481112 14 C 2.840655 2.932792 5.901267 2.441066 3.841154 15 C 3.697168 3.802657 5.684786 2.907477 5.028723 16 C 1.735294 4.108762 7.218501 2.985942 4.260774 17 C 1.716188 6.172258 9.601457 5.067026 5.936749 18 C 2.537643 6.206868 8.897262 4.168467 5.311332 19 C 8.183591 11.451137 12.499093 8.068529 9.063603 20 C 3.982411 7.500705 9.642840 4.852272 5.993443 21 C 4.694486 8.558728 10.984181 6.179659 6.991077 22 C 6.069162 9.792755 11.813269 7.065286 7.883429 23 C 6.751001 10.082071 11.432300 6.852216 7.900111 24 C 6.291510 9.210980 10.154129 5.690290 7.036099 25 C 4.975706 7.890341 9.187296 4.554686 6.027083 26 C 5.239023 2.366996 3.621889 2.357732 2.957651 27 C 6.434422 3.619144 2.346870 2.656459 3.561093 28 C 7.578474 4.070570 1.345386 4.042240 4.562764 29 C 7.778837 3.614697 2.351536 4.952240 5.049911 30 C 6.824670 2.344321 3.609154 4.798364 4.645475 31 C 5.509694 1.352570 4.063509 3.680137 3.640564 32 H 8.135999 6.913226 6.522718 4.743314 3.129520 33 H 6.725586 3.393314 4.860355 4.270774 2.132203 34 H 4.218339 4.757138 5.760864 0.974527 3.209003 35 H 2.832901 2.180477 6.189497 3.358223 4.134024 36 H 2.452688 7.071952 10.678407 6.133832 6.869576 37 H 4.417171 8.542414 11.474865 6.682157 7.261074 38 H 6.767803 10.640199 12.850981 8.089942 8.738309 39 H 7.117984 9.678959 10.033376 5.867226 7.352112 40 H 4.917969 7.303197 8.198571 3.690543 5.524107 41 H 6.623892 4.510430 2.584373 2.272072 3.679389 42 H 8.806846 4.505304 2.592078 5.995943 6.011963 43 H 7.228035 2.558306 4.509773 5.764045 5.386884 44 H 4.079764 2.354275 6.137128 3.363362 2.081103 45 H 3.579802 3.870665 6.728004 2.703615 2.050382 46 H 4.180055 4.658290 5.646457 2.564859 5.135566 47 H 3.438652 4.349406 6.653177 3.905525 5.940328 48 H 4.596638 3.522554 4.931063 3.270225 5.225061 6 7 8 9 10 6 N 0.000000 7 N 2.254858 0.000000 8 N 4.438655 6.398797 0.000000 9 N 9.100602 11.222661 7.627277 0.000000 10 C 1.319509 1.359978 5.733468 9.912053 0.000000 11 C 2.199874 1.322789 5.608645 11.257492 2.094019 12 C 2.438399 3.605094 3.270871 9.884542 3.481307 13 C 3.281185 4.360688 2.962797 10.004500 4.256250 14 C 4.619875 5.853483 2.482903 10.055364 5.715362 15 C 5.700022 6.852898 3.197365 10.405865 6.716550 16 C 4.754607 6.418706 1.301850 8.883905 6.012884 17 C 6.131319 8.078419 2.310019 7.747638 7.446680 18 C 5.285012 7.370394 1.381954 6.857298 6.596577 19 C 8.175930 10.349330 6.484347 1.158370 9.070501 20 C 5.635213 7.856982 2.466519 5.383211 6.877266 21 C 6.572725 8.799704 3.731430 4.826639 7.775941 22 C 7.268088 9.511050 4.876230 3.503250 8.370865 23 C 7.134254 9.362671 5.079743 2.595704 8.146370 24 C 6.281478 8.482603 4.250615 3.511062 7.291764 25 C 5.471122 7.685619 2.870023 4.832629 6.610042 26 C 3.958407 4.243316 4.441981 11.389290 4.554781 27 C 4.275033 4.262344 5.261505 11.662973 4.594615 28 C 5.342163 4.792587 6.606896 13.004738 5.410060 29 C 6.055094 5.280606 7.241348 14.033753 6.116323 30 C 5.839586 5.265960 6.672806 13.815776 6.089683 31 C 4.863105 4.768581 5.326094 12.553727 5.360743 32 H 2.101840 2.154422 6.375168 9.650688 1.081138 33 H 3.228215 2.153931 6.078148 12.187348 3.155065 34 H 3.214735 4.976095 2.023482 8.216302 4.339026 35 H 5.126885 6.101213 3.317909 10.936415 6.155600 36 H 7.020078 8.985434 3.353163 7.698991 8.324449 37 H 6.979938 9.142124 4.069392 5.631099 8.204693 38 H 8.116370 10.334169 5.834800 3.481940 9.189884 39 H 6.503046 8.610579 4.893052 3.496079 7.391367 40 H 5.028380 7.150805 2.524285 5.649429 6.141022 41 H 4.056402 4.324107 5.057195 10.923678 4.380542 42 H 6.990892 5.986381 8.318993 15.056381 6.922875 43 H 6.649322 5.962774 7.404858 14.685382 6.879928 44 H 3.267333 3.978268 3.934633 10.746780 4.138289 45 H 2.526412 4.199776 2.624256 8.973531 3.763426 46 H 5.567231 6.876476 3.009328 9.684862 6.576301 47 H 6.618996 7.851179 3.506044 10.605149 7.696179 48 H 6.018074 6.831657 4.197165 11.364551 6.883111 11 12 13 14 15 11 C 0.000000 12 C 2.527290 0.000000 13 C 3.339121 1.551478 0.000000 14 C 4.751262 2.546163 1.560091 0.000000 15 C 5.833727 3.913408 2.551792 1.534568 0.000000 16 C 5.417419 2.930138 2.521231 1.507985 2.487710 17 C 7.201186 4.738813 4.821483 3.916039 4.677548 18 C 6.634175 4.290336 4.268991 3.673296 4.366487 19 C 10.297489 8.811261 8.921294 8.925666 9.304271 20 C 7.335782 5.243245 5.282215 4.941498 5.511401 21 C 8.324990 6.281915 6.522147 6.146258 6.795874 22 C 9.195762 7.348611 7.588466 7.346422 7.917559 23 C 9.179330 7.521213 7.615443 7.540708 7.965066 24 C 8.295319 6.685079 6.592950 6.607429 6.913971 25 C 7.326087 5.496736 5.338389 5.245039 5.599813 26 C 3.198046 2.509063 1.524460 2.531970 3.031756 27 C 3.559017 3.560357 2.539721 3.639041 3.722665 28 C 4.190290 4.693389 3.809054 4.779322 4.733765 29 C 4.513763 5.058776 4.349621 5.120195 5.176156 30 C 4.233934 4.383520 3.843544 4.399851 4.698644 31 C 3.583863 3.110259 2.553060 3.092427 3.650290 32 H 3.138325 4.467462 5.181103 6.622775 7.557750 33 H 1.081465 2.857763 3.540887 4.806012 5.858194 34 H 4.349787 2.636047 1.927933 2.510741 3.045291 35 H 4.875180 2.780739 2.165450 1.092779 2.158028 36 H 8.128663 5.702198 5.881668 4.951762 5.674727 37 H 8.576730 6.448440 6.810885 6.305755 7.062967 38 H 10.036420 8.212780 8.549777 8.276079 8.894449 39 H 8.540476 7.142763 6.938076 7.088497 7.262616 40 H 6.775146 5.016488 4.624415 4.624570 4.830763 41 H 3.858574 3.805703 2.744651 3.901590 3.872085 42 H 5.337145 6.103712 5.432744 6.171912 6.147312 43 H 4.902744 5.066615 4.688384 5.062917 5.405787 44 H 2.741282 1.090274 2.190928 2.803626 4.241544 45 H 3.313891 1.090911 2.179386 2.768721 4.178412 46 H 6.013760 4.190001 2.775955 2.165750 1.092073 47 H 6.786931 4.707042 3.501636 2.167964 1.091644 48 H 5.801644 4.250426 2.810343 2.173363 1.092453 16 17 18 19 20 16 C 0.000000 17 C 2.432012 0.000000 18 C 2.224374 1.366861 0.000000 19 C 7.733487 6.604709 5.698984 0.000000 20 C 3.595453 2.534406 1.474162 4.224907 0.000000 21 C 4.715144 3.023540 2.502101 3.719833 1.402023 22 C 5.972002 4.400942 3.773815 2.454346 2.421052 23 C 6.312688 5.192372 4.261615 1.437378 2.787529 24 C 5.539716 4.938445 3.765407 2.453396 2.422090 25 C 4.156084 3.758006 2.487774 3.719399 1.401733 26 C 3.862401 6.239369 5.765435 10.330834 6.787445 27 C 4.912914 7.286870 6.631097 10.665768 7.474720 28 C 6.155740 8.561226 7.975782 12.023491 8.855206 29 C 6.573257 8.967120 8.571446 13.013658 9.598014 30 C 5.831060 8.142883 7.925339 12.748850 9.078998 31 C 4.478026 6.776826 6.556062 11.469310 7.726509 32 H 6.815676 8.089198 7.145276 8.904344 7.218915 33 H 5.660932 7.556075 7.140168 11.195231 7.998215 34 H 2.524359 4.311204 3.290689 7.160167 3.886447 35 H 2.118800 4.254987 4.323157 9.793936 5.697518 36 H 3.491049 1.080196 2.210458 6.597556 2.935925 37 H 4.818082 2.736555 2.726204 4.587142 2.162577 38 H 6.859850 5.066509 4.648481 2.675739 3.405280 39 H 6.184833 5.878087 4.636458 2.674491 3.406734 40 H 3.778927 4.027488 2.687786 4.594475 2.152822 41 H 4.972463 7.245638 6.414868 9.970029 7.076507 42 H 7.638177 10.031890 9.651092 14.049419 10.675626 43 H 6.450946 8.661164 8.589363 13.600998 9.816063 44 H 3.289889 5.000282 4.837517 9.657727 5.934900 45 H 2.546802 3.906307 3.418569 7.889260 4.302864 46 H 2.760706 4.791539 4.202394 8.619014 5.115673 47 H 2.699983 4.490966 4.424621 9.495071 5.628889 48 H 3.441521 5.711439 5.418758 10.278121 6.554029 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.406776 1.401026 0.000000 24 C 2.795280 2.433049 1.399812 0.000000 25 C 2.420300 2.794064 2.405856 1.386608 0.000000 26 C 8.043677 9.094216 9.059761 7.972974 6.757947 27 C 8.792357 9.716930 9.489617 8.289258 7.193070 28 C 10.170307 11.102827 10.864930 9.650389 8.570815 29 C 10.867459 11.898422 11.792669 10.640875 9.482326 30 C 10.278120 11.403284 11.457274 10.403182 9.162541 31 C 8.906689 10.049926 10.153406 9.144364 7.876788 32 H 8.042364 8.469620 8.125940 7.307530 6.818171 33 H 9.001196 9.963698 10.022295 9.136247 8.082799 34 H 5.224641 6.103031 5.912285 4.777946 3.599446 35 H 6.787527 8.059338 8.385881 7.543066 6.168416 36 H 2.924835 4.244376 5.258002 5.278966 4.282582 37 H 1.084467 2.135173 3.386630 3.879562 3.407033 38 H 2.148277 1.084027 2.159620 3.414014 3.878056 39 H 3.879523 3.414329 2.158547 1.084265 2.149960 40 H 3.400977 3.877820 3.390542 2.143899 1.083796 41 H 8.419174 9.229820 8.866150 7.607015 6.611339 42 H 11.949371 12.972977 12.844977 11.675743 10.535165 43 H 10.961015 12.138087 12.280973 11.279706 10.007722 44 H 6.875370 8.024829 8.337508 7.588636 6.364823 45 H 5.255263 6.327728 6.584521 5.859747 4.685927 46 H 6.468090 7.462941 7.342182 6.195213 4.959128 47 H 6.820208 7.984441 8.139707 7.184997 5.867198 48 H 7.853724 8.962392 8.961235 7.858575 6.572064 26 27 28 29 30 26 C 0.000000 27 C 1.394838 0.000000 28 C 2.404121 1.386308 0.000000 29 C 2.825465 2.432902 1.385775 0.000000 30 C 2.445197 2.791962 2.382019 1.391017 0.000000 31 C 1.394597 2.380973 2.718152 2.393069 1.385102 32 H 5.520742 5.415257 6.196939 6.995742 7.081943 33 H 3.047597 3.521567 3.892192 3.889849 3.461558 34 H 3.199819 3.624965 5.010627 5.888519 5.638556 35 H 2.724432 4.011937 4.949963 4.989060 4.021924 36 H 7.289741 8.360287 9.626608 9.996462 9.124709 37 H 8.327884 9.211528 10.566337 11.144926 10.433339 38 H 10.064980 10.732698 12.116697 12.878144 12.335424 39 H 8.213578 8.349774 9.669282 10.757144 10.658394 40 H 5.955757 6.274620 7.636717 8.604632 8.379813 41 H 2.151873 1.082257 2.146119 3.405845 3.874044 42 H 3.908623 3.406841 2.146337 1.083439 2.165276 43 H 3.411138 3.874872 3.380314 2.165639 1.083514 44 H 2.756741 3.990559 4.921383 4.983747 4.062460 45 H 3.458894 4.462245 5.682018 6.117236 5.431882 46 H 3.392874 3.774577 4.887106 5.588479 5.334940 47 H 4.023540 4.773210 5.700332 6.016900 5.436602 48 H 2.694116 3.215744 3.985085 4.326768 3.944746 31 32 33 34 35 31 C 0.000000 32 H 6.394468 0.000000 33 H 3.007241 4.171111 0.000000 34 H 4.430737 4.968268 4.928848 0.000000 35 H 2.752146 7.139594 4.711256 3.522004 0.000000 36 H 7.765383 8.926090 8.481107 5.355258 5.197969 37 H 9.048827 8.546687 9.173215 5.765754 6.792534 38 H 10.971014 9.255101 10.800083 7.133231 8.925409 39 H 9.467502 7.301173 9.421002 5.037743 8.087967 40 H 7.146961 6.400679 7.507470 2.779242 5.633539 41 H 3.371765 5.051244 4.100160 3.200581 4.519047 42 H 3.388026 7.752220 4.651398 6.942562 5.994105 43 H 2.135499 7.892976 3.989338 6.554606 4.482894 44 H 2.831937 5.174751 2.697936 3.619600 2.594649 45 H 4.116388 4.612399 3.798392 2.509867 3.130263 46 H 4.315268 7.304987 6.205697 2.587205 3.062305 47 H 4.432150 8.539680 6.767454 3.878756 2.507874 48 H 3.133013 7.758322 5.679994 3.686792 2.483780 36 37 38 39 40 36 H 0.000000 37 H 2.308433 0.000000 38 H 4.707739 2.461868 0.000000 39 H 6.292533 4.963780 4.307853 0.000000 40 H 4.752989 4.302019 4.961828 2.476694 0.000000 41 H 8.323656 8.952241 10.270485 7.559523 5.641049 42 H 11.055522 12.227576 13.955813 11.756305 9.639613 43 H 9.588488 11.027894 13.034570 11.591582 9.272664 44 H 5.890244 6.885827 8.825955 8.117852 5.950434 45 H 4.823805 5.399647 7.160518 6.420788 4.373107 46 H 5.800132 6.892434 8.486247 6.430017 4.083663 47 H 5.378558 6.993054 8.911667 7.610402 5.211403 48 H 6.706542 8.123291 9.949940 8.131341 5.737314 41 42 43 44 45 41 H 0.000000 42 H 4.287312 0.000000 43 H 4.957085 2.527134 0.000000 44 H 4.477837 5.980977 4.542047 0.000000 45 H 4.536320 7.172624 6.088099 1.774830 0.000000 46 H 3.612451 6.555969 6.160237 4.755009 4.347595 47 H 4.950655 6.939722 6.007046 4.913963 4.839816 48 H 3.548935 5.231081 4.650115 4.472707 4.752681 46 47 48 46 H 0.000000 47 H 1.776313 0.000000 48 H 1.777418 1.771812 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384270 0.0727140 0.0646906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8109259991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.030529 0.003369 -0.002648 Rot= 1.000000 0.000043 0.000654 -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 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1292 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2444 2173. Error on total polarization charges = 0.01062 SCF Done: E(RM062X) = -1794.88236219 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 -0.000166635 0.000524622 -0.000371513 2 9 -0.000137078 0.001607912 0.000290470 3 9 -0.001049308 0.000253758 0.000541307 4 8 -0.001149780 -0.000109714 0.001211192 5 7 0.001155775 -0.000798811 0.001267460 6 7 -0.000515528 -0.002006547 0.001317409 7 7 -0.001031332 0.000750616 -0.000936736 8 7 -0.000336683 -0.000177100 -0.000949489 9 7 -0.000296773 0.000493293 -0.000952089 10 6 -0.003465203 0.000345225 -0.001615052 11 6 0.002501088 0.001117291 0.000391087 12 6 0.002063751 0.000231643 -0.000438645 13 6 -0.000534643 -0.000071717 0.000146023 14 6 -0.000071160 -0.000106496 0.000749315 15 6 0.000202572 -0.000001519 0.000323569 16 6 -0.000199208 -0.000848950 0.000068104 17 6 0.000047994 -0.000041324 -0.000175122 18 6 0.000785248 -0.000264027 -0.000157355 19 6 0.000315760 -0.000838937 0.001789067 20 6 0.000474410 -0.000120822 0.000149531 21 6 0.000556251 -0.000360433 -0.000949652 22 6 0.000608486 -0.000150538 -0.000809398 23 6 0.000304716 0.000127196 -0.000280081 24 6 -0.000950063 0.000279645 0.000725486 25 6 -0.000861384 0.000303996 0.000259971 26 6 -0.000216974 -0.001183471 -0.000467534 27 6 -0.000017522 0.000151566 0.000452578 28 6 0.000922643 -0.000034596 -0.000476602 29 6 0.000250016 -0.000179285 -0.000146914 30 6 0.000010251 -0.000120909 0.000257894 31 6 0.000223967 0.000148096 -0.000187422 32 1 -0.000380027 -0.000068425 -0.000159262 33 1 0.000365072 0.000040693 -0.000344725 34 1 0.000460253 0.000729303 -0.000017183 35 1 0.000310579 -0.000521440 0.000373505 36 1 0.000173466 -0.000013328 -0.000192580 37 1 -0.000115124 0.000170341 -0.000128163 38 1 0.000362815 -0.000131844 0.000029233 39 1 -0.000021535 0.000029601 0.000336114 40 1 -0.000231953 0.000166676 0.000000503 41 1 0.000108430 0.000023304 0.000177830 42 1 0.000115436 -0.000067444 0.000108527 43 1 -0.000100796 -0.000017373 0.000083629 44 1 -0.000756506 0.000647119 -0.000967198 45 1 0.000404933 0.000190290 -0.000108812 46 1 -0.000186979 0.000008194 -0.000222893 47 1 -0.000206309 -0.000214243 -0.000020043 48 1 0.000274592 0.000108909 0.000024660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465203 RMS 0.000689219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003047662 RMS 0.000649472 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=-3.23D-04 R=-4.72D-01 Trust test=-4.72D-01 RLast= 2.27D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00237 0.00292 0.00309 0.00564 0.00728 Eigenvalues --- 0.01054 0.01106 0.01212 0.01323 0.01498 Eigenvalues --- 0.01576 0.01691 0.01706 0.01756 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 0.04514 Eigenvalues --- 0.04769 0.05340 0.05417 0.05587 0.05656 Eigenvalues --- 0.05823 0.06469 0.07347 0.09377 0.12596 Eigenvalues --- 0.15057 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 0.16652 Eigenvalues --- 0.17360 0.17666 0.19305 0.21927 0.22069 Eigenvalues --- 0.22372 0.22749 0.23353 0.23529 0.23715 Eigenvalues --- 0.23753 0.24423 0.24637 0.24854 0.24977 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26398 0.27238 0.28137 0.29007 0.29076 Eigenvalues --- 0.30654 0.31485 0.33000 0.33697 0.34515 Eigenvalues --- 0.34535 0.34545 0.34633 0.34824 0.34835 Eigenvalues --- 0.35272 0.35381 0.35493 0.35501 0.35530 Eigenvalues --- 0.35549 0.35606 0.35720 0.35785 0.36028 Eigenvalues --- 0.36177 0.38234 0.39819 0.41888 0.42560 Eigenvalues --- 0.43073 0.43158 0.44529 0.45768 0.46289 Eigenvalues --- 0.46728 0.46805 0.46879 0.47054 0.47255 Eigenvalues --- 0.47807 0.48049 0.48227 0.49581 0.52295 Eigenvalues --- 0.52376 0.53758 0.54200 0.56312 0.59868 Eigenvalues --- 0.62959 0.64861 1.29538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.71131275D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39102 0.32479 0.28419 Iteration 1 RMS(Cart)= 0.10298553 RMS(Int)= 0.00113378 Iteration 2 RMS(Cart)= 0.00316378 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00049 0.00252 -0.00510 -0.00257 3.27666 R2 3.24312 0.00051 0.00163 -0.00191 -0.00028 3.24284 R3 2.55599 0.00060 0.00227 -0.00322 -0.00095 2.55504 R4 2.54241 -0.00120 -0.00521 0.00774 0.00253 2.54494 R5 2.65859 -0.00074 -0.00456 0.00684 0.00229 2.66088 R6 1.84159 -0.00041 -0.00258 0.00426 0.00168 1.84327 R7 2.54984 -0.00183 -0.00097 -0.00007 -0.00104 2.54880 R8 2.53953 0.00143 0.00357 -0.00449 -0.00092 2.53861 R9 2.74372 -0.00147 -0.00573 0.00809 0.00236 2.74608 R10 2.49351 -0.00004 -0.00040 0.00061 0.00021 2.49372 R11 2.56999 -0.00023 -0.00043 0.00043 -0.00000 2.56999 R12 2.49971 -0.00305 -0.00504 0.00589 0.00085 2.50056 R13 2.46014 -0.00057 -0.00189 0.00303 0.00114 2.46128 R14 2.61152 -0.00061 -0.00084 0.00090 0.00006 2.61158 R15 2.18900 -0.00100 -0.00088 0.00111 0.00023 2.18923 R16 2.04306 -0.00041 -0.00066 0.00049 -0.00017 2.04288 R17 2.04367 -0.00000 0.00030 -0.00055 -0.00026 2.04342 R18 2.93187 -0.00071 -0.00094 0.00095 0.00000 2.93187 R19 2.06032 0.00114 0.00141 -0.00103 0.00038 2.06070 R20 2.06152 -0.00019 0.00087 -0.00170 -0.00083 2.06070 R21 2.94814 0.00019 -0.00056 0.00227 0.00172 2.94986 R22 2.88081 -0.00038 0.00036 -0.00198 -0.00162 2.87919 R23 2.89991 0.00001 -0.00005 0.00010 0.00006 2.89997 R24 2.84968 -0.00131 -0.00200 0.00264 0.00064 2.85032 R25 2.06505 -0.00063 0.00061 -0.00144 -0.00083 2.06422 R26 2.06372 -0.00020 -0.00043 0.00046 0.00003 2.06375 R27 2.06291 0.00029 0.00059 -0.00056 0.00003 2.06294 R28 2.06444 0.00001 -0.00002 0.00001 -0.00002 2.06442 R29 2.58299 0.00032 -0.00001 0.00007 0.00006 2.58305 R30 2.04128 -0.00025 -0.00049 0.00047 -0.00002 2.04125 R31 2.78576 0.00021 0.00001 0.00031 0.00032 2.78608 R32 2.71625 0.00068 0.00115 -0.00111 0.00004 2.71629 R33 2.64944 -0.00089 -0.00165 0.00180 0.00015 2.64959 R34 2.64889 -0.00125 -0.00188 0.00187 -0.00001 2.64888 R35 2.61869 0.00034 -0.00012 0.00055 0.00043 2.61912 R36 2.04935 0.00012 0.00053 -0.00074 -0.00021 2.04914 R37 2.64756 -0.00112 -0.00135 0.00107 -0.00028 2.64728 R38 2.04851 -0.00004 0.00015 -0.00032 -0.00017 2.04834 R39 2.64526 -0.00071 -0.00114 0.00114 -0.00000 2.64526 R40 2.62031 0.00048 0.00013 0.00028 0.00041 2.62072 R41 2.04896 -0.00014 0.00001 -0.00022 -0.00021 2.04875 R42 2.04808 -0.00004 0.00006 -0.00014 -0.00007 2.04800 R43 2.63586 -0.00034 -0.00055 0.00039 -0.00016 2.63570 R44 2.63541 0.00073 0.00012 0.00031 0.00042 2.63583 R45 2.61974 -0.00019 0.00057 -0.00118 -0.00061 2.61913 R46 2.04517 0.00013 0.00006 0.00011 0.00017 2.04534 R47 2.61873 -0.00037 0.00025 -0.00074 -0.00049 2.61824 R48 2.62864 0.00020 0.00001 0.00024 0.00025 2.62889 R49 2.04740 -0.00012 -0.00011 0.00002 -0.00009 2.04732 R50 2.61746 -0.00021 -0.00056 0.00075 0.00019 2.61766 R51 2.04754 0.00004 0.00016 -0.00023 -0.00006 2.04748 A1 1.56377 -0.00081 -0.00165 0.00194 0.00030 1.56407 A2 1.86226 0.00016 0.00678 -0.01054 -0.00375 1.85851 A3 1.91179 0.00112 0.00028 0.00199 0.00227 1.91406 A4 2.11157 -0.00072 -0.00452 0.00568 0.00116 2.11273 A5 2.25721 -0.00040 0.00381 -0.00689 -0.00307 2.25413 A6 1.79641 -0.00262 -0.00286 -0.00080 -0.00366 1.79275 A7 1.79092 -0.00159 -0.00120 -0.00219 -0.00339 1.78753 A8 1.95337 0.00007 0.00063 -0.00021 0.00042 1.95379 A9 2.00006 0.00267 0.00317 0.00100 0.00417 2.00423 A10 2.12758 -0.00138 -0.00132 -0.00109 -0.00242 2.12516 A11 2.15551 -0.00129 -0.00184 0.00009 -0.00175 2.15376 A12 1.92558 0.00042 0.00059 0.00002 0.00061 1.92619 A13 2.14170 0.00019 -0.00006 0.00107 0.00101 2.14272 A14 2.21579 -0.00061 -0.00047 -0.00122 -0.00168 2.21412 A15 1.94356 0.00048 -0.00095 0.00326 0.00231 1.94587 A16 1.90358 -0.00010 0.00344 -0.00671 -0.00328 1.90030 A17 1.86082 -0.00035 -0.00216 0.00186 -0.00030 1.86052 A18 1.93478 -0.00064 -0.00370 0.00441 0.00071 1.93550 A19 1.91823 0.00025 0.00143 -0.00165 -0.00021 1.91801 A20 1.90098 0.00037 0.00211 -0.00142 0.00069 1.90167 A21 1.91426 0.00014 0.00159 -0.00288 -0.00129 1.91297 A22 1.93062 -0.00127 -0.00280 0.00484 0.00206 1.93267 A23 1.86788 0.00047 -0.00078 -0.00116 -0.00195 1.86593 A24 1.91685 0.00149 0.00268 0.00046 0.00314 1.91999 A25 1.90784 -0.00173 -0.00302 0.00193 -0.00109 1.90675 A26 1.92572 0.00085 0.00221 -0.00327 -0.00106 1.92466 A27 1.93887 0.00023 -0.00204 0.00216 0.00014 1.93901 A28 1.92879 -0.00005 -0.00276 0.00716 0.00441 1.93321 A29 1.88726 0.00004 0.00168 -0.00268 -0.00100 1.88626 A30 1.91454 -0.00086 -0.00166 -0.00080 -0.00245 1.91209 A31 1.90749 -0.00008 0.00255 -0.00513 -0.00259 1.90490 A32 1.88581 0.00075 0.00244 -0.00097 0.00146 1.88727 A33 1.91878 0.00028 -0.00264 0.00479 0.00215 1.92093 A34 1.92227 0.00015 0.00242 -0.00315 -0.00073 1.92154 A35 1.92889 -0.00026 -0.00042 -0.00018 -0.00060 1.92829 A36 1.90007 -0.00014 0.00104 -0.00175 -0.00070 1.89936 A37 1.90077 -0.00014 -0.00160 0.00181 0.00022 1.90099 A38 1.89252 0.00009 0.00122 -0.00158 -0.00036 1.89215 A39 1.98693 0.00082 0.00065 -0.00073 -0.00010 1.98683 A40 2.13171 0.00141 -0.00145 0.00381 0.00234 2.13404 A41 2.16433 -0.00224 0.00087 -0.00343 -0.00258 2.16175 A42 1.92472 0.00050 0.00072 -0.00017 0.00055 1.92527 A43 2.10995 -0.00019 0.00172 -0.00317 -0.00145 2.10850 A44 2.24827 -0.00031 -0.00248 0.00339 0.00091 2.24918 A45 1.99591 -0.00058 -0.00034 -0.00088 -0.00122 1.99469 A46 2.08409 0.00038 -0.00011 0.00108 0.00097 2.08506 A47 2.20311 0.00019 0.00044 -0.00019 0.00025 2.20336 A48 2.10979 0.00021 0.00127 -0.00174 -0.00047 2.10933 A49 2.09011 0.00028 -0.00004 0.00069 0.00065 2.09075 A50 2.08329 -0.00049 -0.00123 0.00105 -0.00018 2.08311 A51 2.10413 0.00037 0.00080 -0.00065 0.00015 2.10428 A52 2.09993 -0.00038 -0.00195 0.00229 0.00035 2.10028 A53 2.07901 0.00001 0.00110 -0.00160 -0.00050 2.07852 A54 2.08488 0.00035 0.00165 -0.00206 -0.00041 2.08447 A55 2.10113 0.00022 0.00203 -0.00258 -0.00055 2.10058 A56 2.09714 -0.00057 -0.00368 0.00464 0.00096 2.09810 A57 2.08898 0.00015 0.00100 -0.00121 -0.00021 2.08877 A58 2.08911 0.00072 0.00258 -0.00308 -0.00050 2.08861 A59 2.10509 -0.00087 -0.00358 0.00429 0.00071 2.10579 A60 2.08401 0.00062 0.00277 -0.00337 -0.00060 2.08341 A61 2.09685 -0.00062 -0.00364 0.00453 0.00089 2.09774 A62 2.10231 0.00000 0.00088 -0.00116 -0.00029 2.10202 A63 2.10492 0.00003 -0.00042 0.00076 0.00034 2.10526 A64 2.08529 -0.00030 -0.00238 0.00318 0.00081 2.08610 A65 2.09294 0.00027 0.00281 -0.00395 -0.00115 2.09179 A66 2.10919 -0.00169 -0.00206 0.00046 -0.00157 2.10762 A67 2.12819 0.00155 0.00088 0.00056 0.00147 2.12966 A68 2.04559 0.00013 0.00092 -0.00092 0.00001 2.04560 A69 2.08805 0.00010 0.00040 -0.00071 -0.00031 2.08774 A70 2.09598 -0.00015 -0.00197 0.00291 0.00095 2.09692 A71 2.09916 0.00005 0.00154 -0.00218 -0.00063 2.09852 A72 2.06699 0.00018 0.00226 -0.00343 -0.00117 2.06582 A73 2.07435 -0.00018 -0.00052 0.00062 0.00010 2.07444 A74 2.14185 -0.00000 -0.00173 0.00281 0.00108 2.14293 A75 2.06207 0.00005 0.00134 -0.00218 -0.00083 2.06124 A76 2.09869 -0.00015 -0.00299 0.00461 0.00162 2.10031 A77 2.12243 0.00010 0.00165 -0.00244 -0.00079 2.12164 A78 2.07848 0.00018 -0.00006 0.00042 0.00037 2.07885 A79 2.12293 0.00003 0.00161 -0.00247 -0.00087 2.12206 A80 2.08177 -0.00022 -0.00155 0.00205 0.00050 2.08227 A81 2.07674 0.00114 0.00176 -0.00129 0.00047 2.07721 A82 2.05611 -0.00068 -0.00094 0.00069 -0.00026 2.05586 A83 2.15030 -0.00046 -0.00085 0.00057 -0.00029 2.15001 A84 3.13087 0.00096 0.00766 0.00441 0.01206 3.14294 A85 3.14741 -0.00037 -0.00439 0.00271 -0.00169 3.14572 D1 0.00256 -0.00005 -0.00317 0.00657 0.00340 0.00596 D2 3.12253 -0.00028 0.00134 -0.01097 -0.00965 3.11287 D3 0.00500 0.00005 0.00203 -0.00366 -0.00163 0.00337 D4 -3.11512 0.00003 0.00371 -0.00598 -0.00227 -3.11740 D5 1.21970 0.00051 -0.05257 0.08096 0.02838 1.24808 D6 -0.89727 -0.00063 -0.05517 0.07914 0.02397 -0.87331 D7 -2.99569 -0.00121 -0.05577 0.08103 0.02527 -2.97042 D8 0.00521 0.00012 0.00211 -0.00160 0.00051 0.00572 D9 3.07599 0.00011 -0.00321 0.00856 0.00533 3.08133 D10 -0.00665 -0.00013 -0.00216 0.00111 -0.00105 -0.00770 D11 -3.13331 -0.00021 -0.00786 0.01010 0.00225 -3.13105 D12 -3.06975 -0.00012 0.00426 -0.01087 -0.00663 -3.07638 D13 0.08678 -0.00019 -0.00144 -0.00188 -0.00333 0.08345 D14 -1.56707 -0.00036 -0.01118 0.01633 0.00516 -1.56191 D15 2.57535 0.00020 -0.00824 0.01322 0.00499 2.58034 D16 0.52528 0.00001 -0.01132 0.01734 0.00603 0.53131 D17 1.48821 -0.00030 -0.01796 0.02928 0.01131 1.49952 D18 -0.65255 0.00026 -0.01502 0.02616 0.01114 -0.64141 D19 -2.70262 0.00006 -0.01810 0.03028 0.01218 -2.69044 D20 -0.00224 -0.00009 -0.00147 0.00164 0.00017 -0.00207 D21 3.13091 0.00001 -0.00032 0.00065 0.00033 3.13124 D22 -0.00158 0.00002 0.00024 -0.00100 -0.00076 -0.00234 D23 -3.13457 -0.00008 -0.00094 0.00002 -0.00092 -3.13550 D24 0.00488 0.00006 0.00115 -0.00010 0.00104 0.00592 D25 3.13074 0.00015 0.00715 -0.00955 -0.00240 3.12834 D26 -0.00936 0.00003 0.00337 -0.00752 -0.00416 -0.01351 D27 -3.12886 0.00022 -0.00121 0.01029 0.00906 -3.11980 D28 0.01353 -0.00001 -0.00177 0.00465 0.00288 0.01640 D29 -3.14043 -0.00001 -0.00276 0.00544 0.00267 -3.13776 D30 0.96167 0.00015 -0.01881 0.01375 -0.00506 0.95661 D31 3.08691 -0.00038 -0.01951 0.01821 -0.00131 3.08560 D32 -1.08121 0.00051 -0.01703 0.01569 -0.00134 -1.08255 D33 3.08439 -0.00009 -0.01765 0.01049 -0.00716 3.07724 D34 -1.07355 -0.00062 -0.01835 0.01495 -0.00341 -1.07696 D35 1.04151 0.00027 -0.01586 0.01243 -0.00343 1.03808 D36 -1.09636 0.00013 -0.01646 0.01048 -0.00598 -1.10234 D37 1.02888 -0.00040 -0.01716 0.01494 -0.00223 1.02665 D38 -3.13924 0.00049 -0.01468 0.01242 -0.00226 -3.14150 D39 -0.97044 -0.00046 -0.01917 -0.05743 -0.07660 -1.04704 D40 1.15888 -0.00143 -0.02452 -0.05205 -0.07657 1.08231 D41 -3.06354 -0.00053 -0.02214 -0.05073 -0.07288 -3.13641 D42 -3.08588 -0.00079 -0.02112 -0.05728 -0.07840 3.11890 D43 -0.95656 -0.00177 -0.02647 -0.05190 -0.07838 -1.03493 D44 1.10421 -0.00086 -0.02409 -0.05058 -0.07468 1.02953 D45 1.09302 -0.00014 -0.02050 -0.05790 -0.07839 1.01463 D46 -3.06084 -0.00112 -0.02585 -0.05251 -0.07836 -3.13921 D47 -1.00008 -0.00021 -0.02347 -0.05120 -0.07467 -1.07474 D48 -0.05266 0.00048 0.01616 0.01660 0.03276 -0.01990 D49 3.11147 0.00103 0.02637 0.01108 0.03746 -3.13426 D50 2.01931 -0.00002 0.01598 0.01356 0.02954 2.04885 D51 -1.09974 0.00053 0.02619 0.00804 0.03423 -1.06551 D52 -2.15420 0.00125 0.01875 0.01332 0.03206 -2.12214 D53 1.00993 0.00180 0.02896 0.00779 0.03676 1.04669 D54 1.02188 -0.00025 -0.00782 0.01575 0.00792 1.02980 D55 3.11557 -0.00015 -0.00668 0.01463 0.00795 3.12352 D56 -1.07688 -0.00010 -0.00388 0.01053 0.00665 -1.07023 D57 -1.11571 0.00025 -0.00187 0.00580 0.00393 -1.11179 D58 0.97797 0.00035 -0.00073 0.00468 0.00395 0.98193 D59 3.06871 0.00040 0.00207 0.00058 0.00265 3.07136 D60 3.10291 -0.00011 -0.00537 0.01050 0.00512 3.10803 D61 -1.08659 -0.00001 -0.00423 0.00938 0.00515 -1.08144 D62 1.00415 0.00004 -0.00143 0.00528 0.00385 1.00800 D63 2.39598 0.00007 -0.01141 0.00722 -0.00418 2.39179 D64 -0.76948 -0.00015 -0.00645 -0.01208 -0.01852 -0.78800 D65 -1.74364 -0.00026 -0.01689 0.01418 -0.00272 -1.74636 D66 1.37409 -0.00048 -0.01193 -0.00513 -0.01706 1.35703 D67 0.33432 -0.00040 -0.01333 0.00696 -0.00637 0.32795 D68 -2.83114 -0.00062 -0.00837 -0.01234 -0.02071 -2.85185 D69 -0.01137 -0.00003 -0.00063 0.00033 -0.00029 -0.01166 D70 -3.13961 -0.00003 0.00045 -0.00053 -0.00007 -3.13968 D71 3.10658 -0.00001 -0.00240 0.00279 0.00038 3.10696 D72 -0.02166 -0.00002 -0.00133 0.00193 0.00060 -0.02106 D73 2.85121 0.00003 -0.00235 0.00486 0.00252 2.85373 D74 -0.29118 0.00002 -0.00329 0.00615 0.00286 -0.28832 D75 -0.30435 0.00002 -0.00348 0.00575 0.00227 -0.30207 D76 2.83645 0.00001 -0.00442 0.00703 0.00262 2.83906 D77 3.12913 0.00000 -0.00190 0.00310 0.00121 3.13033 D78 -0.02870 -0.00005 -0.00452 0.00620 0.00168 -0.02702 D79 -0.01167 0.00001 -0.00096 0.00182 0.00087 -0.01080 D80 3.11369 -0.00004 -0.00358 0.00492 0.00134 3.11503 D81 -3.13288 0.00001 0.00206 -0.00312 -0.00106 -3.13394 D82 -0.00014 0.00004 0.00318 -0.00456 -0.00138 -0.00152 D83 0.00792 0.00000 0.00114 -0.00186 -0.00072 0.00720 D84 3.14066 0.00003 0.00226 -0.00330 -0.00104 3.13962 D85 0.00762 -0.00002 -0.00024 -0.00004 -0.00027 0.00734 D86 3.14031 -0.00003 -0.00085 0.00072 -0.00013 3.14017 D87 -3.11794 0.00004 0.00239 -0.00314 -0.00075 -3.11869 D88 0.01475 0.00003 0.00177 -0.00238 -0.00061 0.01414 D89 3.13793 0.00003 0.00149 -0.00219 -0.00069 3.13724 D90 0.00023 0.00002 0.00128 -0.00176 -0.00047 -0.00024 D91 0.00522 0.00003 0.00208 -0.00290 -0.00082 0.00439 D92 -3.13248 0.00003 0.00187 -0.00247 -0.00060 -3.13308 D93 3.14157 -0.00001 -0.00132 0.00215 0.00083 -3.14078 D94 0.00461 -0.00004 -0.00230 0.00317 0.00087 0.00548 D95 -0.00392 -0.00001 -0.00111 0.00172 0.00061 -0.00330 D96 -3.14088 -0.00004 -0.00209 0.00274 0.00065 -3.14023 D97 -0.00022 -0.00000 -0.00011 0.00010 -0.00001 -0.00023 D98 -3.13292 -0.00003 -0.00121 0.00151 0.00030 -3.13262 D99 3.13673 0.00002 0.00087 -0.00091 -0.00004 3.13668 D100 0.00403 -0.00000 -0.00023 0.00050 0.00027 0.00429 D101 -3.11270 0.00009 0.00428 -0.00338 0.00091 -3.11179 D102 0.02528 0.00019 0.00055 0.00352 0.00407 0.02935 D103 0.00739 -0.00041 -0.00546 0.00191 -0.00355 0.00384 D104 -3.13782 -0.00031 -0.00919 0.00881 -0.00039 -3.13821 D105 -0.02199 0.00055 -0.00173 0.00830 0.00658 -0.01541 D106 3.11096 -0.00017 -0.00514 0.00441 -0.00072 3.11025 D107 3.14136 0.00110 0.00819 0.00295 0.01113 -3.13069 D108 -0.00887 0.00039 0.00478 -0.00094 0.00384 -0.00503 D109 3.13731 0.00017 0.00263 -0.00149 0.00114 3.13845 D110 -0.00123 0.00015 0.00267 -0.00198 0.00070 -0.00054 D111 -0.00066 0.00007 0.00639 -0.00842 -0.00203 -0.00269 D112 -3.13920 0.00005 0.00643 -0.00890 -0.00247 3.14151 D113 3.14070 0.00015 0.00121 0.00044 0.00165 -3.14083 D114 0.00184 -0.00009 -0.00152 0.00115 -0.00037 0.00147 D115 -0.00395 0.00017 0.00118 0.00092 0.00210 -0.00186 D116 3.14037 -0.00007 -0.00155 0.00163 0.00007 3.14044 D117 0.00266 -0.00020 -0.00198 0.00011 -0.00187 0.00079 D118 -3.13894 -0.00036 -0.00258 -0.00134 -0.00392 3.14033 D119 3.14148 0.00004 0.00079 -0.00060 0.00018 -3.14152 D120 -0.00012 -0.00012 0.00019 -0.00205 -0.00186 -0.00198 D121 3.13689 -0.00077 -0.00439 -0.00393 -0.00832 3.12857 D122 0.00384 -0.00008 -0.00104 -0.00007 -0.00111 0.00273 D123 -0.00470 -0.00062 -0.00381 -0.00252 -0.00633 -0.01102 D124 -3.13774 0.00008 -0.00046 0.00134 0.00088 -3.13686 Item Value Threshold Converged? Maximum Force 0.003048 0.000002 NO RMS Force 0.000649 0.000001 NO Maximum Displacement 0.405241 0.000006 NO RMS Displacement 0.103581 0.000004 NO Predicted change in Energy=-4.010869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974571 7.902408 6.670588 2 9 0 -1.997611 10.810019 2.873921 3 9 0 2.372171 9.474316 -0.034035 4 8 0 1.102300 8.425392 4.474375 5 7 0 1.136173 11.205545 5.044263 6 7 0 2.192395 10.942090 5.840607 7 7 0 2.700136 12.584111 4.376245 8 7 0 -0.482515 7.363504 6.504658 9 7 0 3.728242 4.221717 12.032929 10 6 0 3.103484 11.791671 5.405268 11 6 0 1.456236 12.179563 4.176217 12 6 0 -0.086458 10.425810 5.138447 13 6 0 -0.046940 9.191208 4.199677 14 6 0 -1.339046 8.335733 4.387671 15 6 0 -1.340839 7.123669 3.446455 16 6 0 -1.466612 7.866398 5.815432 17 6 0 -2.204178 7.202881 8.035120 18 6 0 -0.879253 6.990313 7.774782 19 6 0 2.949610 4.693971 11.316824 20 6 0 0.107770 6.404281 8.699984 21 6 0 -0.151011 6.331869 10.076097 22 6 0 0.775484 5.767658 10.938772 23 6 0 1.982676 5.275302 10.426198 24 6 0 2.258762 5.348278 9.055826 25 6 0 1.321868 5.911255 8.202262 26 6 0 0.069051 9.662004 2.755288 27 6 0 1.184682 9.333448 1.985381 28 6 0 1.282442 9.803913 0.685361 29 6 0 0.309972 10.598476 0.100024 30 6 0 -0.808638 10.930131 0.857662 31 6 0 -0.906697 10.458828 2.156526 32 1 0 4.087942 11.846964 5.848493 33 1 0 0.759080 12.563477 3.444196 34 1 0 0.950361 7.998267 5.338038 35 1 0 -2.200183 8.967818 4.159371 36 1 0 -2.764517 6.973588 8.929683 37 1 0 -1.074295 6.730652 10.481495 38 1 0 0.572441 5.714641 12.002200 39 1 0 3.194906 4.963758 8.667023 40 1 0 1.524000 5.964148 7.138837 41 1 0 1.969326 8.714949 2.401635 42 1 0 0.427452 10.945383 -0.919582 43 1 0 -1.602517 11.548920 0.456680 44 1 0 -0.934283 11.068801 4.899930 45 1 0 -0.169375 10.100548 6.175973 46 1 0 -0.466357 6.498496 3.639075 47 1 0 -2.241670 6.527575 3.604240 48 1 0 -1.320757 7.449264 2.403852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880915 0.000000 3 F 8.718401 5.416208 0.000000 4 O 4.660230 4.225795 4.799851 0.000000 5 N 5.518502 3.832418 5.505811 2.838163 0.000000 6 N 6.051948 5.135642 6.057896 3.064093 1.348769 7 N 7.706144 5.241489 5.406381 4.456193 2.189217 8 N 2.555052 5.230318 7.440380 2.785910 4.417486 9 N 9.339695 12.652215 13.230281 9.038706 10.214408 10 C 7.325992 5.778627 5.957429 4.025311 2.084270 11 C 6.644395 3.937091 5.087585 3.782587 1.343374 12 C 4.129917 2.988009 5.805580 2.419877 1.453163 13 C 4.041958 2.860646 4.884318 1.408078 2.484076 14 C 2.841552 2.974430 5.883960 2.444530 3.846251 15 C 3.697371 3.787918 5.605871 2.952969 5.034907 16 C 1.733935 4.195158 7.178991 2.951307 4.303382 17 C 1.716039 6.300166 9.550584 5.010613 6.010365 18 C 2.538015 6.313424 8.815875 4.108369 5.411642 19 C 8.183978 11.539655 12.329928 8.009692 9.221397 20 C 3.982921 7.601721 9.530777 4.788502 6.121605 21 C 4.694313 8.679579 10.883757 6.110067 7.122423 22 C 6.069388 9.907436 11.691502 6.997056 8.027824 23 C 6.751340 10.174117 11.278293 6.791342 8.052923 24 C 6.292910 9.282417 9.983116 5.638771 7.187518 25 C 4.976957 7.962916 9.035215 4.501804 6.167410 26 C 5.262071 2.367088 3.622142 2.356283 2.959844 27 C 6.426385 3.618944 2.346916 2.650743 3.586621 28 C 7.586885 4.069496 1.346727 4.036013 4.581047 29 C 7.824916 3.614442 2.352525 4.948234 5.049419 30 C 6.902788 2.343797 3.609996 4.796458 4.624475 31 C 5.584635 1.352067 4.064332 3.680129 3.615236 32 H 8.131079 6.852539 6.570956 4.744409 3.125883 33 H 6.787880 3.316500 4.923726 4.278178 2.132227 34 H 4.146079 4.761130 5.749733 0.975415 3.226059 35 H 2.835663 2.255465 6.224758 3.361524 4.113603 36 H 2.451600 7.209619 10.629555 6.075342 6.944158 37 H 4.416681 8.681527 11.400973 6.610234 7.380673 38 H 6.767104 10.765385 12.737548 8.018546 8.881481 39 H 7.119260 9.731446 9.835163 5.825823 7.504844 40 H 4.920696 7.353483 8.030614 3.651700 5.657728 41 H 6.582271 4.510982 2.582908 2.265353 3.725680 42 H 8.856869 4.504433 2.594256 5.991705 6.011440 43 H 7.334320 2.558346 4.510314 5.763188 5.353900 44 H 4.162217 2.302682 6.149718 3.363983 2.079981 45 H 3.597997 3.840487 6.739126 2.705317 2.050913 46 H 4.177580 4.638904 5.514026 2.621323 5.167104 47 H 3.439448 4.351121 6.573268 3.942204 5.947007 48 H 4.598421 3.460314 4.866400 3.333331 5.207487 6 7 8 9 10 6 N 0.000000 7 N 2.257962 0.000000 8 N 4.516900 6.474114 0.000000 9 N 9.266450 11.384703 7.626473 0.000000 10 C 1.319618 1.359978 5.803164 10.080696 0.000000 11 C 2.200787 1.323238 5.689887 11.411277 2.091519 12 C 2.439825 3.606150 3.376553 10.028789 3.480301 13 C 3.282204 4.369141 2.973745 10.015372 4.259228 14 C 4.623332 5.862068 2.482037 10.052488 5.719710 15 C 5.726783 6.856414 3.185412 10.384818 6.736408 16 C 4.780047 6.456769 1.302452 8.884114 6.038359 17 C 6.174741 8.148454 2.309164 7.750060 7.492956 18 C 5.365874 7.460072 1.381987 6.857547 6.673068 19 C 8.342740 10.511336 6.485586 1.158490 9.238372 20 C 5.754425 7.975298 2.467388 5.383301 6.989522 21 C 6.684689 8.927927 3.732203 4.830170 7.887827 22 C 7.400924 9.655832 4.877567 3.507976 8.504586 23 C 7.292744 9.515008 5.080967 2.595887 8.302350 24 C 6.452346 8.628475 4.252552 3.505946 7.453686 25 C 5.625347 7.814412 2.871704 4.828995 6.751046 26 C 3.958082 4.253096 4.432280 11.360503 4.556936 27 C 4.297206 4.310410 5.204238 11.556501 4.628205 28 C 5.357241 4.833423 6.552472 12.880612 5.435522 29 C 6.051105 5.285990 7.218893 13.954994 6.113348 30 C 5.816880 5.237134 6.686983 13.801185 6.060336 31 C 4.838426 4.738483 5.354177 12.566923 5.330323 32 H 2.100466 2.153348 6.435918 9.824512 1.081047 33 H 3.228943 2.153332 6.160170 12.335608 3.152415 34 H 3.234396 5.001672 1.953730 8.173159 4.362381 35 H 5.100887 6.094074 3.320328 10.939132 6.136391 36 H 7.061330 9.059482 3.352658 7.704469 8.370715 37 H 7.067200 9.261932 4.070127 5.636140 8.296736 38 H 8.241098 10.481980 5.835636 3.491253 9.319656 39 H 6.688357 8.759302 4.894694 3.487749 7.567549 40 H 5.187684 7.269052 2.527149 5.643305 6.281724 41 H 4.103224 4.404950 4.967164 10.772407 4.446835 42 H 6.986786 5.991352 8.293204 14.962301 6.919615 43 H 6.614852 5.911635 7.439768 14.700832 6.833293 44 H 3.267575 3.972331 4.063062 10.931669 4.132974 45 H 2.529550 4.200144 2.774437 9.168207 3.763707 46 H 5.626831 6.899623 2.993336 9.655836 6.624266 47 H 6.644562 7.854875 3.493684 10.582988 7.715249 48 H 6.029375 6.813558 4.186480 11.341454 6.887591 11 12 13 14 15 11 C 0.000000 12 C 2.526151 0.000000 13 C 3.345199 1.551480 0.000000 14 C 4.757451 2.549718 1.560999 0.000000 15 C 5.823937 3.916688 2.552692 1.534598 0.000000 16 C 5.462001 2.985586 2.526114 1.508326 2.485863 17 C 7.284032 4.823145 4.828845 3.916081 4.669848 18 C 6.732941 4.402435 4.279960 3.673430 4.354913 19 C 10.452393 8.957903 8.936343 8.925702 9.287308 20 C 7.459001 5.375404 5.295626 4.941642 5.496868 21 C 8.460930 6.414430 6.535974 6.146957 6.781946 22 C 9.343880 7.488999 7.603451 7.347324 7.902684 23 C 9.327819 7.666118 7.630414 7.540814 7.948523 24 C 8.433331 6.828415 6.608067 6.607631 6.897404 25 C 7.451091 5.634851 5.352794 5.244965 5.583695 26 C 3.206467 2.507395 1.523602 2.531088 2.984735 27 C 3.601926 3.570836 2.537761 3.624312 3.660071 28 C 4.226109 4.700066 3.806979 4.768109 4.657140 29 C 4.519857 5.056943 4.349132 5.120858 5.098829 30 C 4.207558 4.370469 3.843580 4.412844 4.634030 31 C 3.552962 3.092852 2.553529 3.110059 3.602177 32 H 3.135762 4.466482 5.183520 6.626835 7.586235 33 H 1.081329 2.855702 3.548608 4.813117 5.831052 34 H 4.369092 2.647224 1.927065 2.501693 3.097193 35 H 4.866723 2.748120 2.165175 1.092341 2.155831 36 H 8.216591 5.784748 5.888635 4.951493 5.667026 37 H 8.709233 6.571010 6.824296 6.307223 7.051049 38 H 10.189323 8.351070 8.564433 8.276772 8.879571 39 H 8.675146 7.283695 6.952559 7.088004 7.245173 40 H 6.885716 5.147967 4.639011 4.624971 4.815130 41 H 3.926316 3.826673 2.743193 3.877302 3.818509 42 H 5.343104 6.101948 5.432218 6.172335 6.065857 43 H 4.856814 5.047648 4.689207 5.083963 5.346969 44 H 2.733520 1.090475 2.191595 2.809965 4.223973 45 H 3.311184 1.090473 2.178907 2.771412 4.205283 46 H 6.021578 4.220928 2.782244 2.167354 1.092091 47 H 6.778394 4.711153 3.502331 2.167471 1.091659 48 H 5.764434 4.226267 2.807485 2.172948 1.092445 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.225212 1.366890 0.000000 19 C 7.735155 6.604979 5.699074 0.000000 20 C 3.596819 2.534741 1.474329 4.224816 0.000000 21 C 4.715809 3.023201 2.501986 3.719672 1.402104 22 C 5.973301 4.401074 3.774106 2.454088 2.421426 23 C 6.314312 5.192549 4.261679 1.437401 2.787415 24 C 5.542517 4.939558 3.766230 2.453059 2.422506 25 C 4.158745 3.758887 2.488380 3.719116 1.401726 26 C 3.866127 6.252318 5.764767 10.309165 6.778914 27 C 4.883737 7.254173 6.577787 10.569557 7.404434 28 C 6.134239 8.540542 7.927747 11.912975 8.784733 29 C 6.579239 8.989814 8.563586 12.947875 9.570343 30 C 5.865055 8.207060 7.960760 12.743947 9.100831 31 C 4.519048 6.844159 6.602738 11.489810 7.764363 32 H 6.833672 8.120321 7.209069 9.075448 7.320899 33 H 5.713056 7.654636 7.245569 11.344858 8.123004 34 H 2.467195 4.225874 3.209546 7.117672 3.814896 35 H 2.119856 4.258691 4.327422 9.798738 5.702239 36 H 3.490019 1.080184 2.210949 6.598965 2.937159 37 H 4.818296 2.735760 2.726125 4.586683 2.162770 38 H 6.860313 5.065787 4.648206 2.676274 3.405313 39 H 6.187620 5.879038 4.637002 2.674770 3.406846 40 H 3.783347 4.029528 2.689436 4.593614 2.153278 41 H 4.917287 7.172213 6.321351 9.829029 6.962311 42 H 7.643823 10.055769 9.640644 13.970363 10.642361 43 H 6.503512 8.756872 8.652089 13.625525 9.866330 44 H 3.372967 5.136866 4.990178 9.843760 6.106065 45 H 2.608494 3.999165 3.568428 8.086253 4.484398 46 H 2.758295 4.779267 4.185264 8.594938 5.094241 47 H 2.698616 4.482203 4.411771 9.476045 5.612635 48 H 3.440080 5.705464 5.408554 10.260056 6.540180 21 22 23 24 25 21 C 0.000000 22 C 1.385978 0.000000 23 C 2.406558 1.400878 0.000000 24 C 2.795605 2.433409 1.399810 0.000000 25 C 2.420236 2.794216 2.405618 1.386826 0.000000 26 C 8.045649 9.090346 9.041459 7.943541 6.731061 27 C 8.732310 9.646010 9.399613 8.186966 7.097875 28 C 10.114139 11.030903 10.764876 9.532606 8.465113 29 C 10.859948 11.875688 11.737290 10.562610 9.414893 30 C 10.322598 11.436317 11.459730 10.381518 9.147202 31 C 8.962280 10.097755 10.178649 9.150857 7.886561 32 H 8.139879 8.593095 8.280958 7.474343 6.958738 33 H 9.145671 10.116921 10.166761 9.262749 8.198046 34 H 5.141897 6.031122 5.862558 4.749348 3.563343 35 H 6.793745 8.065724 8.390715 7.547087 6.171902 36 H 2.925146 4.245269 5.259237 5.281181 4.284417 37 H 1.084357 2.134981 3.386174 3.879789 3.407038 38 H 2.148075 1.083936 2.159992 3.414531 3.878122 39 H 3.879738 3.414776 2.158994 1.084153 2.149890 40 H 3.401231 3.877937 3.389931 2.143366 1.083756 41 H 8.310972 9.110131 8.730690 7.463008 6.475119 42 H 11.938345 12.944131 12.778703 11.584042 10.457076 43 H 11.038917 12.204595 12.312725 11.282852 10.016453 44 H 7.060081 8.215415 8.521322 7.758312 6.526553 45 H 5.423490 6.507761 6.780762 6.064114 4.886699 46 H 6.446895 7.440556 7.318401 6.171747 4.936119 47 H 6.803976 7.967186 8.121108 7.166897 5.849825 48 H 7.840932 8.948010 8.944094 7.840654 6.555188 26 27 28 29 30 26 C 0.000000 27 C 1.394754 0.000000 28 C 2.403551 1.385983 0.000000 29 C 2.825853 2.433102 1.385513 0.000000 30 C 2.445295 2.791858 2.381317 1.391150 0.000000 31 C 1.394822 2.381100 2.717640 2.393529 1.385204 32 H 5.522088 5.447046 6.221159 6.991185 7.051629 33 H 3.060928 3.569645 3.937039 3.904665 3.437400 34 H 3.196142 3.616341 5.001803 5.882854 5.635926 35 H 2.757311 4.039459 4.989638 5.043632 4.085138 36 H 7.306151 8.329973 9.610280 10.027720 9.199849 37 H 8.342322 9.168504 10.533916 11.164729 10.503540 38 H 10.066800 10.668049 12.053925 12.867887 12.381819 39 H 8.172705 8.232833 9.528461 10.652059 10.611885 40 H 5.916630 6.166476 7.513288 8.514443 8.339984 41 H 2.152447 1.082347 2.145519 3.405663 3.874012 42 H 3.908987 3.407424 2.147045 1.083394 2.164889 43 H 3.411479 3.874755 3.379398 2.165216 1.083481 44 H 2.754133 3.999507 4.927110 4.980810 4.046597 45 H 3.456914 4.470232 5.687055 6.115134 5.420452 46 H 3.327991 3.673906 4.765345 5.471508 5.243358 47 H 3.985573 4.715243 5.627931 5.946649 5.383286 48 H 2.636530 3.162672 3.908226 4.229000 3.843098 31 32 33 34 35 31 C 0.000000 32 H 6.364272 0.000000 33 H 2.976987 4.168376 0.000000 34 H 4.430016 4.991738 4.946146 0.000000 35 H 2.812047 7.119209 4.711420 3.500744 0.000000 36 H 7.840539 8.955430 8.587966 5.267846 5.201087 37 H 9.123184 8.619167 9.322375 5.671087 6.800131 38 H 11.028711 9.371886 10.962701 7.054703 8.931997 39 H 9.455449 7.491339 9.537657 5.032730 8.090637 40 H 7.136796 6.545709 7.601750 2.776613 5.636380 41 H 3.372343 5.116530 4.166869 3.189730 4.531929 42 H 3.388086 7.747184 4.665915 6.936622 6.050702 43 H 2.135871 7.844858 3.941030 6.553776 4.552935 44 H 2.810533 5.169918 2.687135 3.629325 2.562238 45 H 4.102190 4.613238 3.793501 2.524981 3.077977 46 H 4.251597 7.364053 6.190611 2.672616 3.061766 47 H 4.396905 8.567179 6.742568 3.918935 2.502933 48 H 3.047965 7.775561 5.618115 3.750844 2.482185 36 37 38 39 40 36 H 0.000000 37 H 2.307376 0.000000 38 H 4.707504 2.461009 0.000000 39 H 6.294690 4.963899 4.308660 0.000000 40 H 4.755783 4.302560 4.961857 2.475492 0.000000 41 H 8.249668 8.859187 10.154998 7.404631 5.496026 42 H 11.089267 12.247601 13.941095 11.633642 9.536940 43 H 9.699263 11.135153 13.117481 11.566736 9.252892 44 H 6.029879 7.070573 9.021058 8.277243 6.092072 45 H 4.908723 5.541894 7.330170 6.626487 4.572136 46 H 5.787727 6.873295 8.463769 6.406288 4.061450 47 H 5.369604 6.978584 8.894145 7.591683 5.195295 48 H 6.700536 8.113289 9.935864 8.111490 5.719990 41 42 43 44 45 41 H 0.000000 42 H 4.287504 0.000000 43 H 4.957046 2.525693 0.000000 44 H 4.495892 5.977982 4.518797 0.000000 45 H 4.554070 7.170554 6.071408 1.775073 0.000000 46 H 3.518020 6.430789 6.076618 4.764074 4.415747 47 H 4.895237 6.863396 5.960668 4.900082 4.865629 48 H 3.525140 5.130721 4.547313 4.413708 4.752251 46 47 48 46 H 0.000000 47 H 1.775893 0.000000 48 H 1.777564 1.771587 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340580 0.0721596 0.0649188 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9102833697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.048533 -0.002093 0.000919 Rot= 0.999999 -0.000164 -0.000794 0.001211 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1737 1619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2386 702. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88259875 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 -0.000458964 0.000773369 -0.000253859 2 9 -0.001006754 0.000247226 0.000545073 3 9 -0.001856934 0.000564443 0.000954476 4 8 -0.002505434 0.000763935 0.000439092 5 7 -0.000833597 -0.002055660 0.001182679 6 7 -0.000317123 -0.000845521 0.000408908 7 7 -0.001739617 -0.000549247 -0.000426489 8 7 -0.000792634 0.000769527 0.000404982 9 7 -0.000847750 0.000681031 -0.000763261 10 6 -0.001464304 0.000363510 -0.000877002 11 6 0.002567907 0.001839492 0.000217127 12 6 0.001811649 0.000108399 -0.000399451 13 6 0.001099049 -0.000270152 0.000195477 14 6 0.000768783 0.000117487 0.000278849 15 6 -0.000118513 -0.000232306 0.000177032 16 6 0.000556762 -0.000513940 -0.000492220 17 6 0.000053730 -0.000140600 -0.000085386 18 6 0.000518141 -0.000156275 -0.000170802 19 6 0.001216394 -0.001120004 0.001214521 20 6 0.000452735 -0.000077671 0.000197108 21 6 0.000658852 -0.000425369 -0.000921119 22 6 0.000328941 0.000028831 -0.001218206 23 6 0.000186891 0.000070385 0.000256889 24 6 -0.001250964 0.000421503 0.000718527 25 6 -0.000714059 0.000226216 0.000274169 26 6 0.000123928 0.000157059 -0.000695936 27 6 -0.000295979 -0.000124590 0.000279633 28 6 0.001859680 -0.000404238 -0.001298484 29 6 0.000060830 -0.000151009 -0.000030737 30 6 0.000095962 -0.000161354 0.000246504 31 6 0.000924626 0.000314555 -0.000402696 32 1 -0.000235131 -0.000020614 -0.000125741 33 1 0.000186771 -0.000090813 -0.000387454 34 1 0.001104606 -0.000441316 -0.000329107 35 1 -0.000290914 0.000534585 -0.000139391 36 1 0.000224803 -0.000094874 -0.000166297 37 1 -0.000182079 0.000261990 -0.000157932 38 1 0.000431064 -0.000168191 0.000067018 39 1 0.000052271 -0.000011228 0.000380174 40 1 -0.000313085 0.000253635 -0.000120882 41 1 -0.000019792 0.000227000 0.000230188 42 1 0.000206600 -0.000097083 0.000097216 43 1 -0.000163324 -0.000003542 0.000142192 44 1 -0.000300759 0.000206871 -0.000499020 45 1 0.000070788 -0.000431066 0.000754933 46 1 0.000223628 0.000221123 0.000002705 47 1 -0.000131564 -0.000361797 0.000077038 48 1 0.000053882 -0.000203710 0.000218963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567907 RMS 0.000697899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002743239 RMS 0.000477901 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= -2.37D-04 DEPred=-4.01D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 4.2426D-01 7.6402D-01 Trust test= 5.90D-01 RLast= 2.55D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00256 0.00309 0.00399 0.00615 0.00752 Eigenvalues --- 0.01062 0.01106 0.01181 0.01378 0.01498 Eigenvalues --- 0.01597 0.01690 0.01721 0.01765 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 0.02637 0.04254 0.04542 Eigenvalues --- 0.04823 0.05347 0.05406 0.05610 0.05654 Eigenvalues --- 0.05879 0.06635 0.07374 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 0.16660 Eigenvalues --- 0.17523 0.18503 0.19436 0.21994 0.22119 Eigenvalues --- 0.22359 0.22798 0.23271 0.23542 0.23730 Eigenvalues --- 0.23749 0.24382 0.24630 0.24930 0.24977 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25111 Eigenvalues --- 0.26716 0.27101 0.28136 0.28991 0.29015 Eigenvalues --- 0.30657 0.31160 0.33165 0.34087 0.34517 Eigenvalues --- 0.34536 0.34628 0.34725 0.34784 0.35006 Eigenvalues --- 0.35331 0.35397 0.35493 0.35503 0.35531 Eigenvalues --- 0.35550 0.35604 0.35730 0.35817 0.36035 Eigenvalues --- 0.36143 0.39521 0.40112 0.41937 0.42562 Eigenvalues --- 0.43070 0.43149 0.44782 0.45768 0.46605 Eigenvalues --- 0.46741 0.46858 0.46889 0.47057 0.47476 Eigenvalues --- 0.47858 0.48070 0.48351 0.49689 0.52305 Eigenvalues --- 0.52555 0.53932 0.54188 0.57100 0.60204 Eigenvalues --- 0.64252 0.65010 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.71771439D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47333 0.27743 0.27293 -0.02370 Iteration 1 RMS(Cart)= 0.04547635 RMS(Int)= 0.00019517 Iteration 2 RMS(Cart)= 0.00060235 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27666 0.00005 0.00212 -0.00086 0.00126 3.27792 R2 3.24284 0.00046 0.00046 0.00073 0.00119 3.24403 R3 2.55504 0.00117 0.00100 0.00070 0.00169 2.55673 R4 2.54494 -0.00215 -0.00256 -0.00097 -0.00353 2.54142 R5 2.66088 -0.00130 -0.00227 -0.00069 -0.00296 2.65792 R6 1.84327 -0.00027 -0.00164 0.00028 -0.00136 1.84191 R7 2.54880 -0.00103 0.00054 -0.00143 -0.00089 2.54791 R8 2.53861 0.00138 0.00117 0.00123 0.00240 2.54100 R9 2.74608 -0.00227 -0.00264 -0.00172 -0.00436 2.74172 R10 2.49372 -0.00004 -0.00019 -0.00001 -0.00020 2.49351 R11 2.56999 -0.00038 -0.00008 -0.00038 -0.00046 2.56953 R12 2.50056 -0.00274 -0.00139 -0.00222 -0.00361 2.49694 R13 2.46128 -0.00076 -0.00117 -0.00007 -0.00124 2.46004 R14 2.61158 -0.00078 -0.00023 -0.00064 -0.00087 2.61071 R15 2.18923 -0.00132 -0.00031 -0.00040 -0.00070 2.18853 R16 2.04288 -0.00027 0.00001 -0.00052 -0.00051 2.04237 R17 2.04342 0.00011 0.00023 -0.00000 0.00023 2.04365 R18 2.93187 -0.00127 -0.00039 -0.00139 -0.00177 2.93010 R19 2.06070 0.00046 0.00010 0.00090 0.00101 2.06171 R20 2.06070 0.00084 0.00067 0.00047 0.00114 2.06184 R21 2.94986 -0.00101 -0.00153 0.00012 -0.00141 2.94845 R22 2.87919 0.00011 0.00136 -0.00105 0.00031 2.87950 R23 2.89997 0.00016 -0.00005 0.00019 0.00014 2.90011 R24 2.85032 -0.00104 -0.00121 -0.00064 -0.00186 2.84847 R25 2.06422 0.00057 0.00048 0.00033 0.00081 2.06503 R26 2.06375 0.00005 -0.00011 -0.00004 -0.00015 2.06361 R27 2.06294 0.00032 0.00008 0.00046 0.00053 2.06347 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 2.04125 -0.00023 -0.00007 -0.00034 -0.00041 2.04084 R31 2.78608 -0.00009 -0.00021 0.00012 -0.00009 2.78599 R32 2.71629 0.00070 0.00018 0.00086 0.00104 2.71733 R33 2.64959 -0.00106 -0.00039 -0.00105 -0.00144 2.64816 R34 2.64888 -0.00133 -0.00034 -0.00135 -0.00170 2.64718 R35 2.61912 0.00018 -0.00030 0.00034 0.00004 2.61916 R36 2.04914 0.00019 0.00023 0.00018 0.00041 2.04954 R37 2.64728 -0.00102 -0.00007 -0.00119 -0.00125 2.64602 R38 2.04834 -0.00001 0.00014 -0.00007 0.00007 2.04841 R39 2.64526 -0.00074 -0.00020 -0.00079 -0.00098 2.64428 R40 2.62072 0.00034 -0.00024 0.00050 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 2.63570 -0.00041 0.00007 -0.00057 -0.00050 2.63520 R44 2.63583 -0.00003 -0.00014 0.00015 0.00001 2.63584 R45 2.61913 0.00015 0.00050 -0.00013 0.00037 2.61950 R46 2.04534 -0.00006 -0.00011 0.00008 -0.00003 2.04531 R47 2.61824 -0.00023 0.00033 -0.00033 -0.00001 2.61823 R48 2.62889 0.00024 -0.00018 0.00033 0.00015 2.62904 R49 2.04732 -0.00010 0.00003 -0.00016 -0.00013 2.04719 R50 2.61766 -0.00033 -0.00022 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2.07397 A74 2.14293 -0.00016 -0.00100 0.00002 -0.00098 2.14194 A75 2.06124 0.00009 0.00075 0.00001 0.00076 2.06200 A76 2.10031 -0.00027 -0.00157 -0.00030 -0.00187 2.09844 A77 2.12164 0.00018 0.00082 0.00029 0.00111 2.12275 A78 2.07885 0.00003 -0.00020 0.00020 0.00000 2.07885 A79 2.12206 0.00019 0.00082 0.00029 0.00111 2.12317 A80 2.08227 -0.00023 -0.00062 -0.00049 -0.00111 2.08116 A81 2.07721 0.00018 0.00016 0.00081 0.00097 2.07819 A82 2.05586 0.00004 -0.00020 -0.00013 -0.00033 2.05553 A83 2.15001 -0.00022 0.00006 -0.00070 -0.00064 2.14937 A84 3.14294 -0.00009 -0.00222 0.00314 0.00092 3.14386 A85 3.14572 -0.00027 -0.00200 -0.00461 -0.00661 3.13911 D1 0.00596 -0.00029 -0.00335 -0.00340 -0.00675 -0.00079 D2 3.11287 -0.00001 0.00682 -0.00469 0.00215 3.11502 D3 0.00337 0.00023 0.00183 0.00321 0.00504 0.00841 D4 -3.11740 0.00013 0.00226 0.00177 0.00403 -3.11337 D5 1.24808 -0.00026 -0.02920 0.00667 -0.02253 1.22555 D6 -0.87331 0.00049 -0.02615 0.00487 -0.02128 -0.89459 D7 -2.97042 -0.00016 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-0.00031 D98 -3.13262 -0.00003 -0.00046 -0.00052 -0.00099 -3.13360 D99 3.13668 0.00002 0.00018 0.00050 0.00068 3.13737 D100 0.00429 -0.00001 -0.00027 0.00005 -0.00022 0.00408 D101 -3.11179 0.00000 0.00077 0.00127 0.00204 -3.10975 D102 0.02935 -0.00007 -0.00133 0.00082 -0.00050 0.02885 D103 0.00384 -0.00010 -0.00028 -0.00338 -0.00366 0.00018 D104 -3.13821 -0.00017 -0.00238 -0.00383 -0.00621 3.13877 D105 -0.01541 -0.00011 -0.00347 0.00078 -0.00269 -0.01810 D106 3.11025 0.00001 -0.00122 -0.00097 -0.00220 3.10805 D107 -3.13069 -0.00000 -0.00242 0.00553 0.00311 -3.12758 D108 -0.00503 0.00011 -0.00017 0.00378 0.00361 -0.00142 D109 3.13845 0.00006 0.00028 0.00155 0.00184 3.14029 D110 -0.00054 0.00002 0.00071 0.00077 0.00147 0.00094 D111 -0.00269 0.00012 0.00238 0.00201 0.00439 0.00170 D112 3.14151 0.00009 0.00280 0.00122 0.00402 -3.13765 D113 -3.14083 0.00001 -0.00022 0.00089 0.00067 -3.14016 D114 0.00147 -0.00003 -0.00014 -0.00089 -0.00103 0.00043 D115 -0.00186 0.00004 -0.00065 0.00168 0.00104 -0.00082 D116 3.14044 -0.00000 -0.00056 -0.00010 -0.00066 3.13978 D117 0.00079 -0.00003 0.00018 -0.00136 -0.00119 -0.00040 D118 3.14033 -0.00001 0.00092 -0.00202 -0.00110 3.13923 D119 -3.14152 0.00001 0.00010 0.00044 0.00054 -3.14098 D120 -0.00198 0.00004 0.00084 -0.00022 0.00062 -0.00136 D121 3.12857 0.00007 0.00245 -0.00312 -0.00067 3.12789 D122 0.00273 -0.00005 0.00022 -0.00140 -0.00118 0.00155 D123 -0.01102 0.00005 0.00172 -0.00248 -0.00076 -0.01178 D124 -3.13686 -0.00007 -0.00050 -0.00076 -0.00126 -3.13812 Item Value Threshold Converged? Maximum Force 0.002743 0.000002 NO RMS Force 0.000478 0.000001 NO Maximum Displacement 0.173326 0.000006 NO RMS Displacement 0.045572 0.000004 NO Predicted change in Energy=-1.378777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977329 7.891071 6.642074 2 9 0 -1.995999 10.834840 2.914403 3 9 0 2.326912 9.528068 -0.075414 4 8 0 1.104682 8.391607 4.423124 5 7 0 1.150202 11.149314 5.060866 6 7 0 2.202738 10.863846 5.853693 7 7 0 2.724596 12.526146 4.414829 8 7 0 -0.482055 7.359934 6.491369 9 7 0 3.725990 4.293910 12.065672 10 6 0 3.119052 11.714489 5.431933 11 6 0 1.479628 12.134967 4.207620 12 6 0 -0.075173 10.376745 5.141932 13 6 0 -0.045220 9.163287 4.177150 14 6 0 -1.334498 8.304135 4.361573 15 6 0 -1.321767 7.082588 3.432656 16 6 0 -1.465967 7.847187 5.791958 17 6 0 -2.208709 7.206072 8.015737 18 6 0 -0.881521 6.997969 7.763386 19 6 0 2.945510 4.751284 11.342557 20 6 0 0.105034 6.426329 8.697970 21 6 0 -0.156787 6.366447 10.073335 22 6 0 0.769188 5.814550 10.944526 23 6 0 1.979634 5.321158 10.442541 24 6 0 2.258016 5.382975 9.072616 25 6 0 1.322165 5.933790 8.209799 26 6 0 0.057218 9.666619 2.742569 27 6 0 1.162002 9.348055 1.953543 28 6 0 1.250490 9.849097 0.664117 29 6 0 0.278821 10.666616 0.109897 30 6 0 -0.827799 10.991069 0.888130 31 6 0 -0.916423 10.489051 2.175855 32 1 0 4.103409 11.755244 5.876299 33 1 0 0.788170 12.532860 3.477481 34 1 0 0.976381 7.959386 5.287277 35 1 0 -2.197700 8.930562 4.123636 36 1 0 -2.770435 6.981512 8.910368 37 1 0 -1.082479 6.767748 10.471265 38 1 0 0.564790 5.771378 12.008176 39 1 0 3.197658 4.998864 8.692027 40 1 0 1.526626 5.978808 7.146407 41 1 0 1.946237 8.715279 2.348529 42 1 0 0.389935 11.037087 -0.902032 43 1 0 -1.620137 11.627587 0.512466 44 1 0 -0.920980 11.028368 4.917665 45 1 0 -0.156226 10.029924 6.173241 46 1 0 -0.439565 6.471199 3.633697 47 1 0 -2.215518 6.476502 3.594546 48 1 0 -1.302155 7.397487 2.386898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850187 0.000000 3 F 8.714320 5.416108 0.000000 4 O 4.673017 4.226092 4.798150 0.000000 5 N 5.491164 3.821620 5.513117 2.830854 0.000000 6 N 6.024287 5.125394 6.078983 3.060101 1.348295 7 N 7.678313 5.234101 5.413770 4.440563 2.189005 8 N 2.555623 5.211687 7.464164 2.803519 4.366922 9 N 9.342883 12.620248 13.295105 9.059300 10.134031 10 C 7.297179 5.768491 5.978193 4.014589 2.081702 11 C 6.618284 3.929723 5.085095 3.768258 1.344642 12 C 4.105060 2.976795 5.806114 2.418576 1.450855 13 C 4.036291 2.862544 4.883070 1.406509 2.480785 14 C 2.840810 2.989374 5.881394 2.441524 3.841588 15 C 3.700661 3.847411 5.621369 2.929542 5.029907 16 C 1.734600 4.181785 7.185913 2.962826 4.275849 17 C 1.716668 6.263930 9.561917 5.029008 5.963448 18 C 2.539169 6.283015 8.839810 4.128509 5.353988 19 C 8.187357 11.509211 12.392353 8.032381 9.144264 20 C 3.984110 7.569608 9.567121 4.809982 6.052066 21 C 4.696114 8.637102 10.916122 6.133307 7.050453 22 C 6.071195 9.865721 11.732681 7.020147 7.951248 23 C 6.754219 10.142939 11.333406 6.813705 7.976076 24 C 6.293402 9.259755 10.043556 5.656838 7.111404 25 C 4.977384 7.941771 9.086975 4.519631 6.094838 26 C 5.250446 2.368537 3.621013 2.355229 2.960996 27 C 6.421774 3.620325 2.346505 2.648945 3.591675 28 C 7.579202 4.071262 1.344860 4.034312 4.586069 29 C 7.808681 3.615019 2.350597 4.945871 5.050188 30 C 6.880287 2.344117 3.608460 4.794567 4.620525 31 C 5.562729 1.352963 4.063363 3.678907 3.609733 32 H 8.102783 6.842715 6.598420 4.734779 3.123061 33 H 6.763124 3.309369 4.900976 4.259624 2.133629 34 H 4.179948 4.767999 5.748318 0.974698 3.202673 35 H 2.833884 2.264774 6.201705 3.359448 4.124283 36 H 2.452603 7.169344 10.640122 6.094281 6.896423 37 H 4.417580 8.630291 11.422599 6.633295 7.311321 38 H 6.770136 10.718815 12.776187 8.043015 8.805113 39 H 7.120226 9.716668 9.906559 5.840786 7.430037 40 H 4.919015 7.341648 8.086557 3.662772 5.587961 41 H 6.584478 4.511539 2.584771 2.262062 3.730278 42 H 8.840216 4.505415 2.590813 5.988883 6.012217 43 H 7.305862 2.557151 4.509188 5.761029 5.347099 44 H 4.128533 2.281705 6.142520 3.361605 2.079647 45 H 3.571151 3.827882 6.742664 2.708668 2.048699 46 H 4.184090 4.688415 5.545751 2.587637 5.142853 47 H 3.445111 4.416548 6.588955 3.921466 5.942503 48 H 4.599603 3.546136 4.875704 3.305655 5.219230 6 7 8 9 10 6 N 0.000000 7 N 2.259625 0.000000 8 N 4.460061 6.425292 0.000000 9 N 9.169135 11.283081 7.627648 0.000000 10 C 1.319510 1.359736 5.749133 9.971954 0.000000 11 C 2.201862 1.321326 5.644879 11.325958 2.088889 12 C 2.435724 3.603791 3.329817 9.969348 3.475159 13 C 3.279636 4.363163 2.966229 10.008079 4.253908 14 C 4.614172 5.857001 2.480767 10.052045 5.710543 15 C 5.708018 6.853469 3.183985 10.381982 6.721048 16 C 4.750099 6.430394 1.301797 8.884914 6.008997 17 C 6.124917 8.099829 2.308399 7.752633 7.442238 18 C 5.301376 7.401193 1.381528 6.859356 6.609525 19 C 8.248803 10.415887 6.487471 1.158118 9.135197 20 C 5.672903 7.900327 2.466856 5.385161 6.907673 21 C 6.602979 8.846634 3.731393 4.831230 7.802261 22 C 7.312115 9.565881 4.876928 3.508846 8.409508 23 C 7.199214 9.423382 5.082153 2.596065 8.202387 24 C 6.356451 8.540349 4.251963 3.507050 7.354184 25 C 5.534627 7.734841 2.870905 4.830667 6.660467 26 C 3.964304 4.253028 4.434537 11.368648 4.560842 27 C 4.311836 4.312759 5.219906 11.591962 4.639963 28 C 5.372913 4.838121 6.569210 12.922217 5.450072 29 C 6.060656 5.288866 7.227466 13.979804 6.122828 30 C 5.818690 5.235797 6.685879 13.803130 6.061940 31 C 4.836955 4.734952 5.348244 12.559469 5.328114 32 H 2.099440 2.152048 6.381500 9.701665 1.080778 33 H 3.230015 2.151375 6.120144 12.258390 3.150020 34 H 3.203227 4.967163 1.983990 8.181853 4.325825 35 H 5.108281 6.102623 3.319107 10.939132 6.142454 36 H 7.010580 9.008230 3.351335 7.706017 8.317851 37 H 6.992327 9.183321 4.068263 5.637676 8.216932 38 H 8.154370 10.389926 5.835628 3.489901 9.224521 39 H 6.591207 8.670535 4.894674 3.486772 7.465522 40 H 5.098218 7.194739 2.524160 5.645818 6.194616 41 H 4.119260 4.404332 4.989658 10.823073 4.458490 42 H 6.996863 5.994743 8.303265 14.992034 6.930084 43 H 6.612593 5.908684 7.433396 14.691511 6.831443 44 H 3.265093 3.973211 4.015794 10.864680 4.130024 45 H 2.522349 4.197888 2.708546 9.093636 3.756959 46 H 5.586188 6.876370 2.992982 9.653530 6.587070 47 H 6.623709 7.853392 3.489546 10.574744 7.698710 48 H 6.026490 6.828643 4.185768 11.339890 6.888818 11 12 13 14 15 11 C 0.000000 12 C 2.526201 0.000000 13 C 3.340206 1.550542 0.000000 14 C 4.755869 2.547661 1.560254 0.000000 15 C 5.828801 3.914983 2.552088 1.534674 0.000000 16 C 5.437989 2.958971 2.521556 1.507344 2.484292 17 C 7.238757 4.781621 4.821424 3.914448 4.669748 18 C 6.678866 4.351821 4.271896 3.672001 4.353872 19 C 10.371833 8.900454 8.930470 8.926106 9.284996 20 C 7.391976 5.318239 5.286902 4.939914 5.494540 21 C 8.388104 6.356719 6.526849 6.145394 6.780018 22 C 9.264896 7.429446 7.594385 7.345665 7.899886 23 C 9.249446 7.607736 7.623458 7.540544 7.946092 24 C 8.358438 6.769918 6.600094 6.605548 6.892944 25 C 7.382197 5.577115 5.344310 5.242637 5.579534 26 C 3.203493 2.505743 1.523765 2.532669 3.009159 27 C 3.598420 3.571362 2.536918 3.622277 3.672768 28 C 4.223046 4.699641 3.806653 4.768675 4.683470 29 C 4.515454 5.052792 4.348281 5.124535 5.142749 30 C 4.201396 4.363333 3.843289 4.420539 4.689866 31 C 3.546571 3.085114 2.553787 3.118655 3.653470 32 H 3.132556 4.460952 5.178462 6.616297 7.565556 33 H 1.081451 2.857375 3.540918 4.813466 5.844597 34 H 4.342165 2.640173 1.930137 2.513154 3.080565 35 H 4.878320 2.762878 2.165686 1.092768 2.158638 36 H 8.169271 5.743967 5.881352 4.950029 5.666938 37 H 8.637400 6.514700 6.813986 6.304946 7.049709 38 H 10.108455 8.292422 8.555824 8.276031 8.877945 39 H 8.601483 7.227461 6.945703 7.086472 7.240724 40 H 6.821801 5.091711 4.629049 4.620441 4.808702 41 H 3.920231 3.827488 2.740523 3.870996 3.810625 42 H 5.338662 6.097694 5.431259 6.176426 6.112079 43 H 4.849756 5.038202 4.688608 5.093383 5.410504 44 H 2.737087 1.091008 2.189485 2.810993 4.234981 45 H 3.312233 1.091079 2.178936 2.765650 4.189998 46 H 6.007575 4.202480 2.774561 2.165724 1.092014 47 H 6.785881 4.710347 3.502632 2.169047 1.091942 48 H 5.787664 4.239301 2.811216 2.173107 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.430615 0.000000 18 C 2.224698 1.366900 0.000000 19 C 7.736595 6.607548 5.701248 0.000000 20 C 3.596080 2.535122 1.474283 4.227046 0.000000 21 C 4.715584 3.024742 2.501983 3.720742 1.401343 22 C 5.972980 4.402500 3.774251 2.454657 2.421236 23 C 6.315134 5.194660 4.263305 1.437950 2.789096 24 C 5.541039 4.938857 3.765499 2.454447 2.421627 25 C 4.157009 3.758116 2.487568 3.721255 1.400827 26 C 3.863832 6.244599 5.762945 10.318069 6.780013 27 C 4.887971 7.259476 6.591902 10.604942 7.425696 28 C 6.138529 8.543885 7.941917 11.953655 8.807396 29 C 6.578699 8.981396 8.566287 12.972087 9.579417 30 C 5.859930 8.187546 7.950905 12.746287 9.093989 31 C 4.511945 6.822916 6.588580 11.483245 7.751585 32 H 6.804262 8.069386 7.144389 8.959696 7.235065 33 H 5.691527 7.612603 7.196657 11.272376 8.062872 34 H 2.496469 4.261077 3.241488 7.129923 3.839575 35 H 2.119536 4.257046 4.326087 9.799582 5.700728 36 H 3.489343 1.079967 2.209940 6.600112 2.936267 37 H 4.817486 2.736812 2.725067 4.588025 2.161325 38 H 6.861073 5.068551 4.649148 2.674223 3.405554 39 H 6.186497 5.878599 4.636647 2.673983 3.406173 40 H 3.779019 4.026741 2.686732 4.596490 2.151407 41 H 4.924827 7.187387 6.345554 9.879491 6.996051 42 H 7.643909 10.047698 9.644716 13.999009 10.653652 43 H 6.495247 8.728992 8.634510 13.616885 9.850471 44 H 3.343847 5.085886 4.933944 9.779098 6.043357 45 H 2.573936 3.947356 3.499624 8.012904 4.407767 46 H 2.757704 4.782487 4.186543 8.593216 5.093669 47 H 2.696149 4.480988 4.408028 9.468065 5.606462 48 H 3.438530 5.704586 5.407696 10.259087 6.538575 21 22 23 24 25 21 C 0.000000 22 C 1.385999 0.000000 23 C 2.406914 1.400215 0.000000 24 C 2.792835 2.430414 1.399290 0.000000 25 C 2.418110 2.792621 2.406807 1.386964 0.000000 26 C 8.042205 9.089413 9.048110 7.953780 6.739786 27 C 8.749869 9.668389 9.431199 8.222184 7.129067 28 C 10.131272 11.054232 10.800531 9.574143 8.501299 29 C 10.860538 11.881590 11.757135 10.590770 9.439100 30 C 10.305599 11.422689 11.459334 10.390322 9.154521 31 C 8.941090 10.078781 10.170170 9.149557 7.884806 32 H 8.050062 8.490924 8.170584 7.363948 6.860748 33 H 9.078705 10.044541 10.096549 9.197111 8.138041 34 H 5.169901 6.053736 5.877373 4.754921 3.572638 35 H 6.792564 8.064521 8.390857 7.545276 6.169832 36 H 2.926082 4.246001 5.259989 5.278917 4.282277 37 H 1.084572 2.135704 3.386736 3.877205 3.404707 38 H 2.149044 1.083971 2.157706 3.411068 3.876553 39 H 3.876931 3.411240 2.156793 1.084120 2.150373 40 H 3.398684 3.876390 3.391493 2.144815 1.083805 41 H 8.343401 9.148269 8.776913 7.510979 6.517717 42 H 11.940371 12.952207 12.802278 11.616898 10.485140 43 H 11.010504 12.179004 12.301861 11.283236 10.016257 44 H 6.992741 8.146386 8.456362 7.696758 6.467192 45 H 5.350869 6.433578 6.705319 5.985739 4.807445 46 H 6.446694 7.439119 7.316794 6.167902 4.932870 47 H 6.798911 7.960456 8.113517 7.156645 5.840402 48 H 7.839401 8.945901 8.942855 7.837851 6.552529 26 27 28 29 30 26 C 0.000000 27 C 1.394487 0.000000 28 C 2.403573 1.386179 0.000000 29 C 2.824901 2.432620 1.385510 0.000000 30 C 2.444661 2.791757 2.381925 1.391231 0.000000 31 C 1.394824 2.381416 2.718531 2.393391 1.384959 32 H 5.527593 5.462092 6.240143 7.004569 7.055679 33 H 3.047905 3.550370 3.915526 3.883675 3.419534 34 H 3.199226 3.616164 5.001975 5.883957 5.639030 35 H 2.744773 4.021343 4.970110 5.025648 4.073183 36 H 7.297066 8.334387 9.612053 10.016299 9.176421 37 H 8.332773 9.178631 10.541234 11.154024 10.475581 38 H 10.063896 10.688542 12.074173 12.869117 12.362843 39 H 8.188184 8.274450 9.579330 10.690930 10.630693 40 H 5.928988 6.200856 7.554831 8.546638 8.356561 41 H 2.151444 1.082333 2.146358 3.405799 3.873921 42 H 3.907941 3.406351 2.145856 1.083326 2.165565 43 H 3.410612 3.874695 3.380315 2.166003 1.083549 44 H 2.746320 3.993531 4.919212 4.968403 4.030786 45 H 3.456452 4.473089 5.688761 6.112183 5.413613 46 H 3.354343 3.696517 4.804674 5.525827 5.302650 47 H 4.008496 4.727192 5.654646 5.993459 5.443507 48 H 2.668962 3.172472 3.936289 4.286189 3.922391 31 32 33 34 35 31 C 0.000000 32 H 6.363587 0.000000 33 H 2.962604 4.165312 0.000000 34 H 4.434282 4.953159 4.922139 0.000000 35 H 2.804355 7.124228 4.723292 3.517390 0.000000 36 H 7.816257 8.901900 8.543852 5.302986 5.199965 37 H 9.093377 8.537110 9.254667 5.703739 6.798079 38 H 11.005679 9.269756 10.887621 7.080061 8.931840 39 H 9.461940 7.375458 9.474082 5.029024 8.089396 40 H 7.142630 6.451371 7.547313 2.771610 5.632105 41 H 3.372077 5.132245 4.146032 3.185629 4.513265 42 H 3.388259 7.762178 4.645004 6.937125 6.032465 43 H 2.135027 7.845124 3.925656 6.557166 4.544015 44 H 2.794353 5.166412 2.694220 3.627015 2.580946 45 H 4.094849 4.605365 3.797854 2.520884 3.094688 46 H 4.300678 7.320451 6.186718 2.637031 3.062604 47 H 4.449818 8.544024 6.761310 3.905445 2.510511 48 H 3.122675 7.770848 5.650742 3.730905 2.483662 36 37 38 39 40 36 H 0.000000 37 H 2.308959 0.000000 38 H 4.710049 2.463400 0.000000 39 H 6.292590 4.961271 4.304139 0.000000 40 H 4.752022 4.299365 4.960338 2.478221 0.000000 41 H 8.265027 8.885091 10.192336 7.457732 5.539312 42 H 11.077853 12.237122 13.943878 11.678588 9.573694 43 H 9.666125 11.094359 13.085123 11.578270 9.263908 44 H 5.978227 7.001531 8.950910 8.219726 6.037890 45 H 4.859915 5.474738 7.259583 6.550144 4.493393 46 H 5.791082 6.874126 8.463473 6.401864 4.055550 47 H 5.368514 6.975520 8.889121 7.580910 5.183344 48 H 6.699593 8.111832 9.934722 8.109029 5.715555 41 42 43 44 45 41 H 0.000000 42 H 4.287076 0.000000 43 H 4.956984 2.527822 0.000000 44 H 4.491300 5.965522 4.500407 0.000000 45 H 4.558186 7.167437 6.061348 1.777135 0.000000 46 H 3.518466 6.489087 6.142001 4.759004 4.381106 47 H 4.887216 6.914227 6.032195 4.913853 4.849450 48 H 3.505724 5.189116 4.637710 4.442226 4.751765 46 47 48 46 H 0.000000 47 H 1.776392 0.000000 48 H 1.776676 1.772246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359689 0.0724373 0.0649750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6928103587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.004000 0.002417 0.000989 Rot= 1.000000 0.000089 -0.000067 -0.000046 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= 39661488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1316 25. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2777 2657. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88272954 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 -0.000061512 0.000022173 -0.000119094 2 9 -0.000516643 -0.000168798 0.000100133 3 9 -0.000629731 0.000206160 0.000344130 4 8 -0.000794451 0.000103824 0.000528926 5 7 -0.000601346 -0.000978988 0.000171290 6 7 -0.000074228 0.000245647 -0.000174856 7 7 -0.000562430 -0.000398962 0.000166233 8 7 -0.000130911 0.000019331 -0.000316249 9 7 -0.000403777 0.000101787 -0.000225488 10 6 0.000273270 0.000151884 -0.000104658 11 6 0.000481196 0.000573099 0.000124487 12 6 0.000561163 0.000268576 0.000061439 13 6 0.000282054 -0.000111349 0.000207306 14 6 0.000449824 0.000104808 0.000101104 15 6 -0.000022147 0.000004105 0.000049650 16 6 -0.000015753 -0.000088319 0.000071349 17 6 0.000022663 0.000133528 0.000110105 18 6 0.000169684 -0.000129981 -0.000155222 19 6 0.000631761 -0.000122791 0.000309419 20 6 0.000124451 -0.000027020 0.000053956 21 6 0.000219720 -0.000143315 -0.000236539 22 6 0.000018393 0.000038705 -0.000425803 23 6 -0.000017730 -0.000096649 0.000135554 24 6 -0.000423485 0.000143870 0.000176355 25 6 -0.000159068 0.000063909 0.000102131 26 6 0.000046323 -0.000064719 -0.000240624 27 6 -0.000125897 -0.000151929 0.000022427 28 6 0.000618809 -0.000153600 -0.000504191 29 6 0.000040408 -0.000016423 -0.000000093 30 6 0.000023783 -0.000064738 0.000100280 31 6 0.000260532 0.000062009 -0.000187499 32 1 -0.000009677 0.000011843 -0.000007636 33 1 0.000060674 -0.000056909 -0.000140900 34 1 0.000141383 0.000126983 -0.000156591 35 1 -0.000125444 0.000354686 -0.000198995 36 1 0.000054812 -0.000005841 -0.000038042 37 1 -0.000059681 0.000083787 -0.000037495 38 1 0.000123021 -0.000056761 0.000034511 39 1 0.000032560 -0.000010831 0.000108044 40 1 -0.000069862 0.000057468 -0.000021562 41 1 -0.000027528 0.000103190 0.000061888 42 1 0.000064451 -0.000039155 0.000028480 43 1 -0.000060590 -0.000005273 0.000043484 44 1 0.000032417 0.000010452 -0.000077178 45 1 0.000074980 -0.000079585 0.000140531 46 1 0.000028206 0.000067099 -0.000015435 47 1 -0.000026844 -0.000094920 0.000017706 48 1 0.000082195 0.000007931 0.000013233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978988 RMS 0.000236917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741798 RMS 0.000168370 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= -1.31D-04 DEPred=-1.38D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 7.1352D-01 3.7509D-01 Trust test= 9.49D-01 RLast= 1.25D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00257 0.00306 0.00619 0.00739 0.00811 Eigenvalues --- 0.01091 0.01106 0.01228 0.01484 0.01500 Eigenvalues --- 0.01640 0.01686 0.01765 0.01793 0.01831 Eigenvalues --- 0.02073 0.02099 0.02109 0.02151 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 0.02810 0.04254 0.04575 Eigenvalues --- 0.04919 0.05349 0.05376 0.05594 0.05652 Eigenvalues --- 0.05867 0.06668 0.07501 0.09415 0.12645 Eigenvalues --- 0.15472 0.15820 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16102 0.16889 Eigenvalues --- 0.17294 0.18674 0.20260 0.21981 0.22087 Eigenvalues --- 0.22401 0.22837 0.23319 0.23505 0.23646 Eigenvalues --- 0.23785 0.24189 0.24571 0.24791 0.24970 Eigenvalues --- 0.24990 0.24996 0.24999 0.25000 0.25162 Eigenvalues --- 0.26469 0.26926 0.28342 0.29026 0.29538 Eigenvalues --- 0.30750 0.31253 0.32957 0.34282 0.34523 Eigenvalues --- 0.34533 0.34612 0.34662 0.34927 0.35156 Eigenvalues --- 0.35375 0.35456 0.35493 0.35530 0.35548 Eigenvalues --- 0.35568 0.35606 0.35754 0.35828 0.36040 Eigenvalues --- 0.36672 0.38265 0.39734 0.41891 0.42547 Eigenvalues --- 0.43102 0.43208 0.44521 0.45735 0.45770 Eigenvalues --- 0.46721 0.46799 0.46876 0.47050 0.47211 Eigenvalues --- 0.47777 0.48006 0.48129 0.49607 0.52373 Eigenvalues --- 0.52575 0.53705 0.54126 0.56331 0.59546 Eigenvalues --- 0.62861 0.64833 1.29389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.94782840D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34957 0.45550 0.11040 -0.12146 0.20598 Iteration 1 RMS(Cart)= 0.02199130 RMS(Int)= 0.00009853 Iteration 2 RMS(Cart)= 0.00017640 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27792 -0.00008 0.00034 -0.00076 -0.00041 3.27750 R2 3.24403 0.00014 -0.00007 0.00075 0.00068 3.24471 R3 2.55673 0.00042 -0.00009 0.00102 0.00093 2.55766 R4 2.54142 -0.00074 -0.00000 -0.00150 -0.00151 2.53991 R5 2.65792 -0.00060 -0.00010 -0.00122 -0.00132 2.65660 R6 1.84191 -0.00021 -0.00016 -0.00009 -0.00026 1.84165 R7 2.54791 -0.00004 0.00019 -0.00078 -0.00059 2.54732 R8 2.54100 0.00029 0.00005 0.00088 0.00093 2.54194 R9 2.74172 -0.00060 0.00046 -0.00267 -0.00221 2.73951 R10 2.49351 0.00005 -0.00006 0.00011 0.00006 2.49357 R11 2.56953 -0.00023 0.00012 -0.00064 -0.00052 2.56901 R12 2.49694 -0.00048 0.00015 -0.00176 -0.00161 2.49534 R13 2.46004 -0.00032 0.00007 -0.00060 -0.00053 2.45951 R14 2.61071 -0.00022 0.00026 -0.00098 -0.00071 2.61000 R15 2.18853 -0.00045 0.00008 -0.00054 -0.00046 2.18807 R16 2.04237 -0.00001 0.00005 -0.00028 -0.00024 2.04214 R17 2.04365 0.00003 -0.00003 0.00014 0.00011 2.04375 R18 2.93010 -0.00012 0.00102 -0.00242 -0.00140 2.92870 R19 2.06171 -0.00000 -0.00021 0.00066 0.00046 2.06216 R20 2.06184 0.00015 -0.00032 0.00105 0.00073 2.06257 R21 2.94845 -0.00065 0.00098 -0.00316 -0.00218 2.94627 R22 2.87950 0.00010 -0.00026 0.00038 0.00012 2.87962 R23 2.90011 -0.00003 -0.00011 0.00018 0.00007 2.90018 R24 2.84847 -0.00044 0.00087 -0.00260 -0.00173 2.84674 R25 2.06503 0.00035 -0.00003 0.00087 0.00085 2.06588 R26 2.06361 -0.00002 -0.00007 0.00005 -0.00002 2.06359 R27 2.06347 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 0.00030 0.00017 2.58324 R30 2.04084 -0.00006 0.00006 -0.00033 -0.00027 2.04057 R31 2.78599 -0.00003 0.00005 -0.00011 -0.00006 2.78593 R32 2.71733 0.00021 -0.00021 0.00100 0.00080 2.71813 R33 2.64816 -0.00031 0.00024 -0.00125 -0.00100 2.64715 R34 2.64718 -0.00036 0.00035 -0.00159 -0.00124 2.64594 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 2.64602 -0.00026 0.00028 -0.00125 -0.00097 2.64506 R38 2.04841 0.00001 0.00002 -0.00002 0.00000 2.04841 R39 2.64428 -0.00022 0.00016 -0.00087 -0.00071 2.64357 R40 2.62098 0.00005 -0.00014 0.00043 0.00030 2.62128 R41 2.04869 -0.00001 0.00005 -0.00016 -0.00010 2.04859 R42 2.04810 0.00001 -0.00002 0.00007 0.00005 2.04815 R43 2.63520 -0.00008 0.00004 -0.00038 -0.00035 2.63485 R44 2.63584 0.00003 -0.00011 0.00023 0.00012 2.63596 R45 2.61950 0.00009 0.00003 0.00010 0.00013 2.61963 R46 2.04531 -0.00006 0.00004 -0.00015 -0.00011 2.04521 R47 2.61823 -0.00008 0.00017 -0.00044 -0.00027 2.61797 R48 2.62904 0.00008 -0.00008 0.00034 0.00026 2.62930 R49 2.04719 -0.00003 0.00005 -0.00019 -0.00014 2.04705 R50 2.61719 -0.00013 0.00005 -0.00037 -0.00032 2.61687 R51 2.04761 0.00003 -0.00001 0.00010 0.00008 2.04769 A1 1.56275 -0.00022 0.00043 -0.00143 -0.00100 1.56175 A2 1.86578 0.00015 -0.00156 0.00498 0.00342 1.86920 A3 1.91461 -0.00024 -0.00033 0.00061 0.00028 1.91489 A4 2.11032 0.00020 -0.00054 0.00075 0.00021 2.11053 A5 2.25583 0.00004 0.00080 -0.00113 -0.00033 2.25550 A6 1.79021 0.00014 0.00050 -0.00175 -0.00125 1.78897 A7 1.78638 0.00025 0.00025 -0.00087 -0.00062 1.78576 A8 1.95433 0.00000 0.00024 -0.00015 0.00010 1.95443 A9 2.00695 -0.00018 -0.00045 0.00179 0.00134 2.00829 A10 2.12395 0.00010 0.00025 -0.00091 -0.00066 2.12329 A11 2.15227 0.00008 0.00019 -0.00087 -0.00068 2.15159 A12 1.92659 0.00002 0.00002 0.00022 0.00025 1.92684 A13 2.14298 0.00005 -0.00020 0.00079 0.00059 2.14358 A14 2.21353 -0.00006 0.00015 -0.00095 -0.00080 2.21273 A15 1.94513 -0.00001 0.00038 -0.00052 -0.00014 1.94499 A16 1.90207 0.00001 0.00068 -0.00096 -0.00028 1.90178 A17 1.85961 -0.00004 -0.00083 0.00051 -0.00033 1.85929 A18 1.93317 -0.00002 0.00046 -0.00121 -0.00075 1.93242 A19 1.91857 0.00000 -0.00029 0.00037 0.00008 1.91865 A20 1.90346 0.00005 -0.00046 0.00194 0.00148 1.90494 A21 1.91384 -0.00038 0.00043 -0.00184 -0.00141 1.91242 A22 1.93134 0.00009 0.00112 -0.00166 -0.00054 1.93080 A23 1.86598 0.00028 -0.00102 0.00280 0.00179 1.86777 A24 1.91923 0.00021 0.00114 -0.00147 -0.00033 1.91890 A25 1.90561 0.00035 0.00026 0.00115 0.00141 1.90702 A26 1.92701 -0.00056 -0.00200 0.00115 -0.00085 1.92616 A27 1.93895 0.00012 -0.00055 0.00057 0.00001 1.93897 A28 1.92961 -0.00016 0.00271 -0.00566 -0.00295 1.92666 A29 1.88740 -0.00010 -0.00099 0.00093 -0.00006 1.88734 A30 1.91114 -0.00011 0.00061 -0.00236 -0.00175 1.90939 A31 1.90821 0.00003 -0.00126 0.00352 0.00226 1.91047 A32 1.88757 0.00024 -0.00059 0.00323 0.00264 1.89021 A33 1.91868 -0.00009 0.00008 -0.00109 -0.00100 1.91767 A34 1.92333 0.00009 -0.00006 0.00110 0.00104 1.92437 A35 1.92855 -0.00002 -0.00028 0.00038 0.00011 1.92865 A36 1.89989 0.00000 0.00017 -0.00016 0.00000 1.89989 A37 1.89986 -0.00001 0.00011 -0.00089 -0.00077 1.89908 A38 1.89299 0.00002 -0.00003 0.00065 0.00062 1.89361 A39 1.98745 0.00024 -0.00056 0.00145 0.00089 1.98834 A40 2.13341 0.00049 -0.00088 0.00264 0.00176 2.13516 A41 2.16202 -0.00073 0.00134 -0.00392 -0.00258 2.15944 A42 1.92597 0.00004 -0.00027 0.00093 0.00067 1.92664 A43 2.10942 0.00001 0.00025 -0.00035 -0.00009 2.10933 A44 2.24759 -0.00005 -0.00003 -0.00056 -0.00058 2.24701 A45 1.99417 -0.00007 0.00016 -0.00080 -0.00064 1.99353 A46 2.08492 0.00004 0.00004 0.00015 0.00018 2.08510 A47 2.20400 0.00003 -0.00019 0.00066 0.00047 2.20447 A48 2.11031 0.00003 -0.00010 0.00050 0.00039 2.11070 A49 2.09075 0.00007 -0.00004 0.00035 0.00031 2.09106 A50 2.08213 -0.00010 0.00015 -0.00085 -0.00070 2.08143 A51 2.10494 0.00008 -0.00012 0.00061 0.00049 2.10543 A52 2.09873 -0.00011 0.00019 -0.00112 -0.00094 2.09780 A53 2.07938 0.00004 -0.00006 0.00050 0.00043 2.07981 A54 2.08577 0.00014 -0.00013 0.00092 0.00079 2.08656 A55 2.10211 0.00007 -0.00014 0.00098 0.00084 2.10295 A56 2.09527 -0.00021 0.00027 -0.00190 -0.00164 2.09363 A57 2.08970 0.00016 -0.00012 0.00088 0.00076 2.09046 A58 2.09052 0.00015 -0.00022 0.00123 0.00101 2.09154 A59 2.10296 -0.00031 0.00034 -0.00212 -0.00177 2.10118 A60 2.08558 0.00021 -0.00025 0.00159 0.00133 2.08691 A61 2.09494 -0.00022 0.00028 -0.00194 -0.00166 2.09328 A62 2.10266 0.00001 -0.00003 0.00036 0.00033 2.10299 A63 2.10495 -0.00002 0.00002 -0.00015 -0.00013 2.10481 A64 2.08430 -0.00008 0.00017 -0.00103 -0.00086 2.08344 A65 2.09391 0.00010 -0.00019 0.00119 0.00100 2.09491 A66 2.10656 0.00011 0.00016 -0.00042 -0.00026 2.10631 A67 2.12982 -0.00018 -0.00015 -0.00001 -0.00015 2.12967 A68 2.04635 0.00007 0.00005 0.00039 0.00044 2.04679 A69 2.08786 -0.00002 -0.00000 -0.00011 -0.00011 2.08775 A70 2.09569 -0.00005 -0.00005 -0.00037 -0.00042 2.09527 A71 2.09964 0.00007 0.00004 0.00048 0.00052 2.10016 A72 2.06727 0.00012 0.00004 0.00050 0.00053 2.06780 A73 2.07397 -0.00007 0.00010 -0.00047 -0.00038 2.07360 A74 2.14194 -0.00005 -0.00014 -0.00002 -0.00016 2.14179 A75 2.06200 0.00003 0.00014 -0.00002 0.00012 2.06212 A76 2.09844 -0.00009 -0.00012 -0.00048 -0.00060 2.09784 A77 2.12275 0.00006 -0.00002 0.00050 0.00048 2.12322 A78 2.07885 0.00002 -0.00011 0.00023 0.00013 2.07898 A79 2.12317 0.00006 0.00002 0.00044 0.00046 2.12363 A80 2.08116 -0.00008 0.00008 -0.00067 -0.00059 2.08057 A81 2.07819 0.00005 -0.00012 0.00064 0.00052 2.07871 A82 2.05553 0.00001 0.00008 -0.00011 -0.00004 2.05548 A83 2.14937 -0.00005 0.00005 -0.00048 -0.00043 2.14894 A84 3.14386 -0.00020 -0.00308 -0.00246 -0.00554 3.13832 A85 3.13911 0.00019 0.00531 -0.00295 0.00236 3.14147 D1 -0.00079 0.00006 0.00361 -0.00550 -0.00190 -0.00269 D2 3.11502 0.00003 -0.00074 0.00182 0.00108 3.11610 D3 0.00841 -0.00007 -0.00285 0.00365 0.00080 0.00921 D4 -3.11337 -0.00001 -0.00112 0.00234 0.00122 -3.11215 D5 1.22555 -0.00015 -0.00682 0.00595 -0.00087 1.22468 D6 -0.89459 -0.00023 -0.00926 0.01009 0.00083 -0.89376 D7 -2.99381 0.00022 -0.00686 0.00793 0.00107 -2.99274 D8 0.00729 -0.00003 -0.00036 0.00016 -0.00020 0.00709 D9 3.08069 0.00002 -0.00108 0.00324 0.00214 3.08284 D10 -0.00865 0.00003 -0.00028 0.00091 0.00063 -0.00802 D11 -3.13705 -0.00006 0.00088 -0.00422 -0.00334 -3.14039 D12 -3.07468 -0.00003 0.00063 -0.00261 -0.00199 -3.07667 D13 0.08010 -0.00012 0.00179 -0.00774 -0.00596 0.07414 D14 -1.56737 -0.00003 -0.00041 -0.00137 -0.00178 -1.56915 D15 2.57709 -0.00001 -0.00171 0.00116 -0.00054 2.57655 D16 0.52554 -0.00006 -0.00106 -0.00090 -0.00196 0.52358 D17 1.49129 0.00002 -0.00138 0.00248 0.00110 1.49239 D18 -0.64744 0.00004 -0.00267 0.00501 0.00234 -0.64510 D19 -2.69899 -0.00001 -0.00202 0.00295 0.00092 -2.69807 D20 -0.00383 0.00002 0.00089 -0.00120 -0.00030 -0.00414 D21 3.13129 0.00001 -0.00022 0.00060 0.00038 3.13168 D22 -0.00111 -0.00001 -0.00106 0.00173 0.00067 -0.00044 D23 -3.13612 0.00001 0.00007 -0.00010 -0.00003 -3.13615 D24 0.00578 -0.00001 0.00076 -0.00152 -0.00076 0.00503 D25 3.13352 0.00008 -0.00047 0.00389 0.00342 3.13694 D26 -0.00707 -0.00003 -0.00328 0.00572 0.00244 -0.00463 D27 -3.12239 -0.00002 0.00118 -0.00185 -0.00067 -3.12306 D28 0.01396 -0.00003 0.00102 -0.00285 -0.00183 0.01213 D29 -3.14098 -0.00001 0.00103 -0.00234 -0.00131 3.14089 D30 0.94761 0.00008 -0.00789 0.00455 -0.00334 0.94427 D31 3.07501 0.00009 -0.00547 0.00033 -0.00514 3.06986 D32 -1.09145 -0.00025 -0.00706 0.00156 -0.00550 -1.09695 D33 3.06836 0.00008 -0.00644 0.00212 -0.00432 3.06404 D34 -1.08743 0.00008 -0.00402 -0.00210 -0.00612 -1.09355 D35 1.02930 -0.00025 -0.00561 -0.00086 -0.00647 1.02283 D36 -1.11011 0.00013 -0.00691 0.00401 -0.00290 -1.11301 D37 1.01729 0.00014 -0.00449 -0.00021 -0.00471 1.01258 D38 3.13402 -0.00020 -0.00608 0.00102 -0.00506 3.12896 D39 -1.00962 -0.00013 -0.00816 0.00005 -0.00811 -1.01773 D40 1.11600 -0.00031 -0.00590 -0.00644 -0.01234 1.10367 D41 -3.10373 -0.00017 -0.00566 -0.00521 -0.01086 -3.11459 D42 -3.12657 0.00015 -0.01019 0.00442 -0.00577 -3.13233 D43 -1.00094 -0.00003 -0.00793 -0.00207 -0.00999 -1.01094 D44 1.06251 0.00010 -0.00768 -0.00084 -0.00852 1.05399 D45 1.05275 -0.00007 -0.00997 0.00320 -0.00677 1.04599 D46 -3.10481 -0.00025 -0.00771 -0.00329 -0.01100 -3.11581 D47 -1.04136 -0.00011 -0.00746 -0.00206 -0.00952 -1.05088 D48 -0.01369 -0.00014 -0.01270 -0.00376 -0.01647 -0.03016 D49 -3.12208 -0.00025 -0.01536 -0.00237 -0.01773 -3.13980 D50 2.05549 -0.00024 -0.01262 -0.00376 -0.01638 2.03911 D51 -1.05289 -0.00035 -0.01528 -0.00237 -0.01764 -1.07053 D52 -2.11569 -0.00010 -0.01230 -0.00412 -0.01642 -2.13211 D53 1.05911 -0.00021 -0.01495 -0.00272 -0.01767 1.04144 D54 1.01846 -0.00009 0.00416 -0.01167 -0.00752 1.01094 D55 3.11252 -0.00008 0.00438 -0.01187 -0.00750 3.10502 D56 -1.07888 -0.00001 0.00413 -0.01011 -0.00598 -1.08486 D57 -1.11790 0.00012 0.00069 -0.00331 -0.00262 -1.12053 D58 0.97616 0.00012 0.00091 -0.00351 -0.00260 0.97356 D59 3.06795 0.00019 0.00066 -0.00175 -0.00109 3.06686 D60 3.10016 -0.00013 0.00178 -0.00792 -0.00614 3.09402 D61 -1.08896 -0.00012 0.00200 -0.00812 -0.00611 -1.09508 D62 1.00282 -0.00005 0.00176 -0.00636 -0.00460 0.99822 D63 2.38637 -0.00008 -0.00036 -0.00727 -0.00762 2.37875 D64 -0.78362 -0.00009 -0.00517 0.00089 -0.00428 -0.78790 D65 -1.75489 -0.00012 0.00116 -0.01188 -0.01072 -1.76561 D66 1.35831 -0.00013 -0.00366 -0.00372 -0.00738 1.35092 D67 0.32303 -0.00001 -0.00035 -0.00709 -0.00744 0.31558 D68 -2.84696 -0.00002 -0.00517 0.00107 -0.00410 -2.85106 D69 -0.01429 0.00007 0.00169 -0.00131 0.00037 -0.01392 D70 -3.14147 0.00005 0.00168 -0.00187 -0.00018 3.14153 D71 3.10549 0.00000 -0.00021 0.00013 -0.00008 3.10541 D72 -0.02169 -0.00002 -0.00022 -0.00042 -0.00064 -0.02233 D73 2.85346 0.00000 -0.00096 0.00200 0.00104 2.85451 D74 -0.28903 -0.00001 -0.00110 0.00193 0.00083 -0.28820 D75 -0.30322 0.00002 -0.00095 0.00257 0.00162 -0.30160 D76 2.83747 0.00002 -0.00109 0.00250 0.00141 2.83888 D77 3.12937 -0.00001 -0.00022 -0.00010 -0.00033 3.12904 D78 -0.02999 -0.00003 -0.00001 -0.00153 -0.00154 -0.03153 D79 -0.01134 -0.00000 -0.00008 -0.00003 -0.00011 -0.01145 D80 3.11250 -0.00002 0.00013 -0.00146 -0.00133 3.11117 D81 -3.13279 0.00001 0.00015 0.00033 0.00048 -3.13231 D82 0.00054 0.00002 -0.00003 0.00099 0.00097 0.00151 D83 0.00792 0.00001 0.00001 0.00026 0.00027 0.00819 D84 3.14126 0.00001 -0.00017 0.00093 0.00076 -3.14117 D85 0.00706 0.00000 0.00013 -0.00034 -0.00021 0.00685 D86 3.13944 -0.00001 0.00012 -0.00065 -0.00053 3.13891 D87 -3.11697 0.00002 -0.00008 0.00109 0.00101 -3.11596 D88 0.01541 0.00001 -0.00009 0.00077 0.00069 0.01610 D89 3.13828 -0.00000 -0.00014 0.00037 0.00022 3.13851 D90 0.00069 0.00000 -0.00012 0.00049 0.00038 0.00107 D91 0.00586 0.00000 -0.00013 0.00067 0.00053 0.00640 D92 -3.13173 0.00001 -0.00011 0.00079 0.00069 -3.13104 D93 3.14154 0.00000 0.00007 -0.00014 -0.00007 3.14148 D94 0.00384 -0.00001 0.00017 -0.00081 -0.00064 0.00320 D95 -0.00405 -0.00000 0.00005 -0.00027 -0.00022 -0.00427 D96 3.14143 -0.00001 0.00014 -0.00094 -0.00080 3.14064 D97 -0.00031 -0.00000 0.00001 -0.00011 -0.00011 -0.00042 D98 -3.13360 -0.00001 0.00018 -0.00077 -0.00058 -3.13419 D99 3.13737 0.00001 -0.00008 0.00055 0.00047 3.13784 D100 0.00408 0.00000 0.00009 -0.00010 -0.00001 0.00407 D101 -3.10975 -0.00002 -0.00031 -0.00046 -0.00077 -3.11052 D102 0.02885 -0.00009 -0.00109 -0.00179 -0.00289 0.02596 D103 0.00018 0.00008 0.00222 -0.00180 0.00042 0.00060 D104 3.13877 0.00001 0.00143 -0.00313 -0.00170 3.13707 D105 -0.01810 -0.00016 -0.00061 -0.00299 -0.00360 -0.02170 D106 3.10805 0.00005 0.00026 0.00120 0.00146 3.10951 D107 -3.12758 -0.00027 -0.00317 -0.00163 -0.00480 -3.13238 D108 -0.00142 -0.00006 -0.00230 0.00256 0.00025 -0.00117 D109 3.14029 -0.00003 -0.00082 0.00089 0.00007 3.14036 D110 0.00094 -0.00004 -0.00070 0.00011 -0.00059 0.00034 D111 0.00170 0.00004 -0.00002 0.00222 0.00220 0.00390 D112 -3.13765 0.00003 0.00010 0.00144 0.00154 -3.13611 D113 -3.14016 -0.00004 -0.00077 0.00018 -0.00060 -3.14076 D114 0.00043 0.00001 0.00020 -0.00041 -0.00021 0.00022 D115 -0.00082 -0.00003 -0.00089 0.00096 0.00007 -0.00075 D116 3.13978 0.00002 0.00008 0.00038 0.00045 3.14023 D117 -0.00040 0.00005 0.00086 -0.00026 0.00060 0.00020 D118 3.13923 0.00009 0.00122 0.00041 0.00163 3.14086 D119 -3.14098 -0.00000 -0.00012 0.00033 0.00021 -3.14077 D120 -0.00136 0.00004 0.00024 0.00100 0.00125 -0.00011 D121 3.12789 0.00020 0.00161 0.00260 0.00422 3.13211 D122 0.00155 -0.00000 0.00076 -0.00154 -0.00078 0.00077 D123 -0.01178 0.00016 0.00126 0.00195 0.00321 -0.00857 D124 -3.13812 -0.00005 0.00041 -0.00219 -0.00179 -3.13991 Item Value Threshold Converged? Maximum Force 0.000742 0.000002 NO RMS Force 0.000168 0.000001 NO Maximum Displacement 0.100870 0.000006 NO RMS Displacement 0.021997 0.000004 NO Predicted change in Energy=-3.856107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977507 7.915913 6.656007 2 9 0 -2.017972 10.797716 2.882101 3 9 0 2.358968 9.532067 -0.046227 4 8 0 1.093629 8.401438 4.444541 5 7 0 1.141199 11.157741 5.065639 6 7 0 2.183894 10.874751 5.871717 7 7 0 2.725450 12.526375 4.426661 8 7 0 -0.486657 7.367517 6.489542 9 7 0 3.732164 4.266870 12.039889 10 6 0 3.106113 11.720747 5.453402 11 6 0 1.482426 12.137380 4.209333 12 6 0 -0.087198 10.391496 5.139766 13 6 0 -0.052813 9.172143 4.183797 14 6 0 -1.343178 8.316399 4.366690 15 6 0 -1.330431 7.092851 3.440355 16 6 0 -1.472076 7.860138 5.796564 17 6 0 -2.204067 7.224733 8.024305 18 6 0 -0.879906 7.007286 7.763578 19 6 0 2.955325 4.731011 11.317550 20 6 0 0.108888 6.428535 8.691346 21 6 0 -0.144351 6.368036 10.067749 22 6 0 0.783421 5.809113 10.932637 23 6 0 1.987503 5.308588 10.423884 24 6 0 2.256845 5.371407 9.052579 25 6 0 1.319555 5.929419 8.195717 26 6 0 0.057949 9.663733 2.745698 27 6 0 1.175807 9.354036 1.972029 28 6 0 1.270823 9.843628 0.678601 29 6 0 0.292786 10.640248 0.105816 30 6 0 -0.827355 10.955143 0.868724 31 6 0 -0.922201 10.465358 2.160528 32 1 0 4.085783 11.762020 5.907659 33 1 0 0.801314 12.530493 3.466902 34 1 0 0.961268 7.974994 5.310794 35 1 0 -2.205097 8.945054 4.127926 36 1 0 -2.761271 7.003257 8.922352 37 1 0 -1.064859 6.775713 10.471525 38 1 0 0.586160 5.765728 11.997626 39 1 0 3.192165 4.982328 8.666583 40 1 0 1.517597 5.975640 7.131135 41 1 0 1.965665 8.738694 2.382883 42 1 0 0.409582 11.001774 -0.908626 43 1 0 -1.626246 11.574209 0.477949 44 1 0 -0.927868 11.045227 4.901578 45 1 0 -0.179429 10.051803 6.172914 46 1 0 -0.445584 6.484981 3.640379 47 1 0 -2.221796 6.483890 3.605920 48 1 0 -1.313775 7.405391 2.393944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844364 0.000000 3 F 8.718363 5.416141 0.000000 4 O 4.658376 4.226752 4.800666 0.000000 5 N 5.477450 3.857178 5.500631 2.825815 0.000000 6 N 6.000824 5.157463 6.070874 3.056597 1.347983 7 N 7.664859 5.279582 5.395083 4.436019 2.188905 8 N 2.555931 5.208150 7.449774 2.783582 4.363853 9 N 9.344592 12.632541 13.254515 9.041340 10.140876 10 C 7.275538 5.806878 5.966109 4.010699 2.080438 11 C 6.610446 3.976058 5.066139 3.763475 1.345135 12 C 4.096509 2.998326 5.798005 2.416199 1.449684 13 C 4.030356 2.863346 4.882554 1.405810 2.479095 14 C 2.841196 2.969223 5.887068 2.439533 3.838473 15 C 3.705497 3.809250 5.631847 2.932040 5.027309 16 C 1.734381 4.173903 7.184041 2.950223 4.270555 17 C 1.717027 6.264431 9.553982 5.007409 5.950887 18 C 2.540128 6.284216 8.823711 4.105425 5.346963 19 C 8.189755 11.519349 12.350757 8.011005 9.147694 20 C 3.985064 7.573678 9.541486 4.785125 6.047876 21 C 4.697093 8.646737 10.888995 6.106373 7.043793 22 C 6.072294 9.876492 11.699496 6.993696 7.947169 23 C 6.756210 10.151495 11.295972 6.790971 7.977444 24 C 6.294165 9.262488 10.005488 5.636327 7.114915 25 C 4.978113 7.941909 9.054783 4.498138 6.096273 26 C 5.249703 2.369382 3.620341 2.356287 2.964391 27 C 6.423229 3.621142 2.346257 2.650945 3.581196 28 C 7.582465 4.072084 1.344063 4.036534 4.581462 29 C 7.811646 3.615544 2.349530 4.947540 5.058403 30 C 6.881331 2.344364 3.607621 4.795629 4.640080 31 C 5.561769 1.353457 4.062865 3.679680 3.629969 32 H 8.077291 6.880387 6.588121 4.731512 3.121655 33 H 6.763448 3.360488 4.874312 4.253271 2.134463 34 H 4.162576 4.768877 5.751149 0.974561 3.197242 35 H 2.836713 2.240414 6.212796 3.358178 4.119828 36 H 2.452758 7.171823 10.632363 6.071735 6.882096 37 H 4.417743 8.642007 11.399262 6.605043 7.300169 38 H 6.771700 10.732903 12.742941 8.015834 8.799677 39 H 7.121320 9.717227 9.864452 5.824072 7.437001 40 H 4.918981 7.335323 8.054229 3.644453 5.591254 41 H 6.585705 4.512001 2.585480 2.263762 3.705227 42 H 8.844127 4.506026 2.589184 5.990497 6.020916 43 H 7.305986 2.556626 4.508551 5.761774 5.373927 44 H 4.131786 2.308219 6.129740 3.359309 2.078608 45 H 3.553118 3.842666 6.737306 2.707703 2.047734 46 H 4.189536 4.652642 5.544485 2.586245 5.136529 47 H 3.453233 4.378876 6.604011 3.920755 5.940151 48 H 4.603675 3.498865 4.895531 3.315517 5.219672 6 7 8 9 10 6 N 0.000000 7 N 2.260384 0.000000 8 N 4.451319 6.417704 0.000000 9 N 9.171018 11.278038 7.630125 0.000000 10 C 1.319540 1.359462 5.738658 9.966646 0.000000 11 C 2.202228 1.320476 5.641652 11.328011 2.087498 12 C 2.434573 3.602390 3.335552 9.985502 3.473112 13 C 3.278843 4.362179 2.959959 10.005295 4.252775 14 C 4.609827 5.855017 2.478004 10.051654 5.706725 15 C 5.706555 6.851727 3.175679 10.371500 6.719577 16 C 4.739161 6.424144 1.301516 8.886776 5.998489 17 C 6.100038 8.083971 2.307678 7.753238 7.417661 18 C 5.284249 7.388772 1.381151 6.860605 6.591053 19 C 8.246074 10.406964 6.489073 1.157877 9.125096 20 C 5.659045 7.887813 2.466638 5.386433 6.890221 21 C 6.583152 8.830786 3.730911 4.830279 7.778768 22 C 7.296227 9.550959 4.876763 3.507079 8.388346 23 C 7.193258 9.413167 5.083277 2.596245 8.189797 24 C 6.356886 8.533011 4.252107 3.510069 7.347752 25 C 5.532121 7.726717 2.870812 4.833468 6.652185 26 C 3.969660 4.258629 4.425559 11.358168 4.566648 27 C 4.305390 4.300040 5.207492 11.566158 4.631129 28 C 5.372650 4.833325 6.556439 12.893304 5.448907 29 C 6.072635 5.305189 7.215972 13.959633 6.138319 30 C 5.839865 5.267837 6.676881 13.795547 6.089137 31 C 4.856784 4.763245 5.341037 12.557313 5.352226 32 H 2.098981 2.151303 6.368474 9.690539 1.080651 33 H 3.230503 2.150222 6.119767 12.262685 3.148646 34 H 3.196567 4.960757 1.963406 8.167543 4.318723 35 H 5.101743 6.101262 3.319471 10.942377 6.137615 36 H 6.982084 8.990004 3.350390 7.705293 8.289422 37 H 6.965252 9.163893 4.067030 5.636088 8.187303 38 H 8.135209 10.373159 5.835722 3.485069 9.199961 39 H 6.599132 8.666454 4.895137 3.490368 7.465805 40 H 5.102095 7.189243 2.523093 5.649785 6.192288 41 H 4.096623 4.370449 4.975807 10.787747 4.429599 42 H 7.009805 6.012731 8.291198 14.968718 6.947200 43 H 6.640718 5.952831 7.425239 14.689731 6.868175 44 H 3.263938 3.970652 4.030118 10.891166 4.127207 45 H 2.520567 4.196574 2.720300 9.120712 3.754712 46 H 5.582392 6.868198 2.983000 9.639779 6.581402 47 H 6.619940 7.852419 3.479480 10.559197 7.695744 48 H 6.030345 6.831673 4.178455 11.329434 6.893330 11 12 13 14 15 11 C 0.000000 12 C 2.525378 0.000000 13 C 3.339198 1.549800 0.000000 14 C 4.754860 2.545812 1.559098 0.000000 15 C 5.826729 3.913398 2.551170 1.534709 0.000000 16 C 5.435364 2.959230 2.517276 1.506429 2.482039 17 C 7.230376 4.778084 4.813502 3.912929 4.668322 18 C 6.673165 4.354957 4.264449 3.669775 4.347477 19 C 10.370655 8.914205 8.925412 8.924494 9.273414 20 C 7.386877 5.325150 5.279350 4.937122 5.485058 21 C 8.381692 6.362115 6.518611 6.142913 6.771595 22 C 9.259503 7.437309 7.586574 7.343063 7.889908 23 C 9.247061 7.619858 7.617653 7.538565 7.934857 24 C 8.356742 6.782767 6.594327 6.602325 6.879606 25 C 7.379469 5.588194 5.337992 5.239204 5.566819 26 C 3.207848 2.506445 1.523830 2.531024 3.003263 27 C 3.584208 3.564556 2.536633 3.627172 3.681056 28 C 4.215702 4.695356 3.806481 4.771523 4.686212 29 C 4.527196 5.054396 4.347953 5.121689 5.132057 30 C 4.229946 4.371193 3.843008 4.411894 4.667299 31 C 3.574281 3.094922 2.553792 3.108439 3.630208 32 H 3.130923 4.458897 5.177562 6.612148 7.564662 33 H 1.081507 2.857138 3.538642 4.813216 5.840633 34 H 4.337082 2.639699 1.931748 2.513635 3.086844 35 H 4.878053 2.757084 2.164952 1.093216 2.160660 36 H 8.159702 5.739232 5.873135 4.948675 5.666359 37 H 8.628510 6.515931 6.804604 6.302395 7.043327 38 H 10.102413 8.299481 8.547975 8.274023 8.869130 39 H 8.601457 7.242359 6.941168 7.083392 7.226455 40 H 6.819472 5.103008 4.622837 4.615771 4.793880 41 H 3.888509 3.813974 2.739602 3.881013 3.832923 42 H 5.351084 6.099367 5.430850 6.173521 6.100899 43 H 4.889195 5.049754 4.688168 5.080921 5.380142 44 H 2.735236 1.091249 2.188465 2.811600 4.233027 45 H 3.311653 1.091464 2.178628 2.761952 4.188924 46 H 5.999212 4.199697 2.769550 2.165016 1.092003 47 H 6.785817 4.709414 3.502161 2.169984 1.092143 48 H 5.788445 4.238025 2.813363 2.173138 1.092216 16 17 18 19 20 16 C 0.000000 17 C 2.429481 0.000000 18 C 2.224222 1.366991 0.000000 19 C 7.737868 6.609345 5.702731 0.000000 20 C 3.595649 2.535476 1.474252 4.228562 0.000000 21 C 4.715108 3.025231 2.501776 3.721538 1.400812 22 C 5.972706 4.403119 3.774283 2.455123 2.421170 23 C 6.315946 5.196042 4.264368 1.438372 2.790190 24 C 5.540782 4.938815 3.765213 2.455214 2.421100 25 C 4.156538 3.758075 2.487200 3.722602 1.400171 26 C 3.860274 6.239321 5.754599 10.305493 6.769035 27 C 4.885702 7.251726 6.578391 10.577231 7.405815 28 C 6.136063 8.537730 7.928894 11.923239 8.787322 29 C 6.574828 8.977888 8.556573 12.950335 9.564710 30 C 5.854770 8.186186 7.945273 12.736815 9.086262 31 C 4.506694 6.821195 6.584392 11.479067 7.746655 32 H 6.791673 8.039239 7.121095 8.943150 7.211842 33 H 5.692788 7.612708 7.196787 11.274057 8.062764 34 H 2.484014 4.236198 3.215980 7.112018 3.813950 35 H 2.121018 4.259257 4.327706 9.801980 5.701947 36 H 3.488097 1.079822 2.209594 6.601480 2.936236 37 H 4.816332 2.736475 2.724116 4.588948 2.160382 38 H 6.861199 5.069649 4.649514 2.673216 3.405670 39 H 6.186594 5.878794 4.636554 2.673364 3.405690 40 H 3.777639 4.026012 2.685572 4.598069 2.150310 41 H 4.923732 7.176655 6.328264 9.842216 6.970018 42 H 7.640032 10.044623 9.634617 13.974357 10.637875 43 H 6.488895 8.729221 8.631002 13.613122 9.846245 44 H 3.352903 5.096694 4.949578 9.803735 6.062265 45 H 2.572152 3.939432 3.505705 8.037710 4.421956 46 H 2.755699 4.781036 4.178780 8.577968 5.081623 47 H 2.693523 4.480099 4.400083 9.452217 5.594346 48 H 3.436522 5.703177 5.401824 10.247355 6.529586 21 22 23 24 25 21 C 0.000000 22 C 1.386069 0.000000 23 C 2.407086 1.399703 0.000000 24 C 2.790981 2.428411 1.398917 0.000000 25 C 2.416590 2.791531 2.407553 1.387120 0.000000 26 C 8.032122 9.078017 9.035763 7.939519 6.726029 27 C 8.729244 9.644322 9.405230 8.195375 7.105136 28 C 10.111308 11.029965 10.772685 9.544449 8.475284 29 C 10.848179 11.865945 11.737171 10.567061 9.417678 30 C 10.301947 11.417468 11.450244 10.376217 9.140676 31 C 8.939644 10.076689 10.165712 9.140844 7.875513 32 H 8.018444 8.461271 8.151432 7.353602 6.848829 33 H 9.079722 10.045620 10.097651 9.196242 8.136611 34 H 5.141335 6.027254 5.857181 4.739002 3.554648 35 H 6.794791 8.066564 8.392905 7.545335 6.169615 36 H 2.926382 4.246418 5.260927 5.278387 4.281852 37 H 1.084699 2.136137 3.386981 3.875461 3.403078 38 H 2.149616 1.083972 2.156248 3.408809 3.875458 39 H 3.875021 3.408903 2.155403 1.084066 2.150667 40 H 3.397020 3.875328 3.392339 2.145585 1.083832 41 H 8.314406 9.114738 8.742070 7.477182 6.488337 42 H 11.927245 12.935185 12.779984 11.590471 10.461639 43 H 11.012017 12.179628 12.297919 11.272862 10.005265 44 H 7.012799 8.168175 8.479639 7.717865 6.486429 45 H 5.361073 6.448447 6.727884 6.011157 4.830397 46 H 6.435487 7.425919 7.302037 6.151022 4.916855 47 H 6.788552 7.947795 8.098405 7.138763 5.823645 48 H 7.831408 8.936198 8.931683 7.824567 6.540145 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403397 1.386248 0.000000 29 C 2.824483 2.432451 1.385368 0.000000 30 C 2.444286 2.791681 2.382008 1.391367 0.000000 31 C 1.394890 2.381639 2.718825 2.393454 1.384791 32 H 5.533919 5.454863 6.240775 7.021865 7.083844 33 H 3.048120 3.530548 3.900552 3.889540 3.447436 34 H 3.201179 3.618721 5.004481 5.885766 5.640253 35 H 2.747441 4.030592 4.978685 5.028963 4.069525 36 H 7.292269 8.326688 9.606504 10.014303 9.177057 37 H 8.324047 9.160227 10.524679 11.145660 10.475583 38 H 10.053438 10.664719 12.050658 12.855433 12.360442 39 H 8.172867 8.245884 9.546290 10.663264 10.613090 40 H 5.913092 6.176306 7.527112 8.521375 8.337388 41 H 2.150979 1.082277 2.146686 3.405799 3.873794 42 H 3.907439 3.405923 2.145304 1.083252 2.165908 43 H 3.410149 3.874654 3.380560 2.166437 1.083594 44 H 2.743753 3.983445 4.910358 4.965212 4.035112 45 H 3.457276 4.468890 5.686303 6.113831 5.419434 46 H 3.340429 3.693749 4.795695 5.504959 5.273535 47 H 4.006074 4.738254 5.661751 5.987417 5.424834 48 H 2.665608 3.189553 3.945573 4.275613 3.894052 31 32 33 34 35 31 C 0.000000 32 H 6.387662 0.000000 33 H 2.990300 4.163603 0.000000 34 H 4.435487 4.945747 4.917123 0.000000 35 H 2.797821 7.118843 4.725551 3.516541 0.000000 36 H 7.816046 8.866586 8.544255 5.276828 5.202540 37 H 9.094311 8.498308 9.255530 5.672443 6.800546 38 H 11.005915 9.235289 10.889517 7.052324 8.934842 39 H 9.450946 7.373903 9.472468 5.019390 8.089069 40 H 7.128612 6.447842 7.543591 2.760536 5.629843 41 H 3.372029 5.104845 4.112000 3.188215 4.525817 42 H 3.388377 7.781656 4.651416 6.938800 6.036017 43 H 2.134550 7.883166 3.967538 6.557894 4.535401 44 H 2.801720 5.163593 2.693395 3.628034 2.576933 45 H 4.101460 4.602960 3.798455 2.521424 3.083861 46 H 4.273233 7.315804 6.175197 2.643796 3.063584 47 H 4.430597 8.540622 6.761651 3.906646 2.515968 48 H 3.093737 7.776994 5.647256 3.742765 2.484293 36 37 38 39 40 36 H 0.000000 37 H 2.308576 0.000000 38 H 4.711059 2.464735 0.000000 39 H 6.292294 4.959465 4.301258 0.000000 40 H 4.751122 4.297371 4.959272 2.479607 0.000000 41 H 8.253503 8.857962 10.157994 7.422902 5.511907 42 H 11.076578 12.228712 13.929059 11.647366 9.546071 43 H 9.669014 11.100102 13.089543 11.563897 9.246221 44 H 5.988783 7.019390 8.973254 8.240673 6.054085 45 H 4.849634 5.476751 7.272127 6.579180 4.518095 46 H 5.790531 6.865317 8.451355 6.383879 4.037187 47 H 5.368913 6.968514 8.878125 7.561480 5.164157 48 H 6.699035 8.105910 9.926176 8.094489 5.701038 41 42 43 44 45 41 H 0.000000 42 H 4.286835 0.000000 43 H 4.956889 2.528808 0.000000 44 H 4.476209 5.962309 4.509550 0.000000 45 H 4.548628 7.169211 6.069895 1.778581 0.000000 46 H 3.531946 6.467316 6.106977 4.755951 4.382555 47 H 4.910682 6.907717 6.004185 4.915158 4.846723 48 H 3.540134 5.177924 4.598664 4.436841 4.750879 46 47 48 46 H 0.000000 47 H 1.776547 0.000000 48 H 1.776095 1.772725 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2353005 0.0726046 0.0651255 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.9023479118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000182 0.004186 -0.005951 Rot= 1.000000 -0.000214 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= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1278 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3169 2666. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88273666 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 0.000220155 -0.000282153 0.000020131 2 9 0.000154572 0.000174600 0.000083484 3 9 -0.000050564 0.000029163 0.000045991 4 8 0.000245681 0.000366409 -0.000715143 5 7 -0.000548698 -0.000260468 -0.000253185 6 7 0.000064100 0.000681662 -0.000442198 7 7 -0.000087564 -0.000301813 0.000397234 8 7 -0.000192660 -0.000415433 0.000253232 9 7 0.000136959 -0.000077484 -0.000040093 10 6 0.001088667 -0.000043925 0.000391274 11 6 -0.000390389 0.000004164 -0.000165096 12 6 -0.000116222 0.000324738 -0.000043681 13 6 0.000400375 -0.000409829 0.000190058 14 6 -0.000087688 -0.000061586 0.000041826 15 6 -0.000095554 0.000001675 -0.000061580 16 6 -0.000292194 0.000314794 -0.000030831 17 6 0.000040372 0.000082133 0.000229878 18 6 -0.000185734 0.000031851 0.000104902 19 6 -0.000311680 0.000171338 0.000064369 20 6 -0.000110452 0.000035305 -0.000027947 21 6 -0.000038606 -0.000002491 0.000268637 22 6 -0.000256398 0.000106551 0.000105576 23 6 0.000231246 -0.000108648 -0.000130822 24 6 0.000010742 0.000043332 -0.000205594 25 6 0.000267369 -0.000096917 -0.000061862 26 6 0.000062428 0.000039931 0.000053233 27 6 -0.000004089 0.000056810 0.000076095 28 6 0.000168131 -0.000076980 -0.000202451 29 6 -0.000093659 0.000064051 0.000083503 30 6 -0.000001143 0.000017524 -0.000003925 31 6 -0.000011147 -0.000057334 -0.000098567 32 1 0.000092696 0.000021063 0.000056154 33 1 -0.000086571 -0.000083574 0.000017937 34 1 -0.000205209 -0.000018134 0.000002160 35 1 0.000082195 -0.000232972 0.000025484 36 1 -0.000019583 -0.000010576 0.000050053 37 1 0.000013669 -0.000025337 0.000034384 38 1 -0.000057675 0.000015395 0.000024143 39 1 0.000038336 -0.000011389 -0.000068013 40 1 0.000056832 -0.000044384 -0.000004389 41 1 -0.000022289 -0.000019467 0.000042555 42 1 0.000011531 0.000003190 -0.000021312 43 1 -0.000004897 0.000000084 0.000002774 44 1 -0.000105979 -0.000036518 0.000016744 45 1 -0.000088879 0.000032695 -0.000061713 46 1 0.000036111 0.000036856 0.000034156 47 1 0.000061263 0.000036711 -0.000013106 48 1 -0.000017909 -0.000014612 -0.000064460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088667 RMS 0.000199276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804075 RMS 0.000176512 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= -7.12D-06 DEPred=-3.86D-05 R= 1.85D-01 Trust test= 1.85D-01 RLast= 6.10D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00256 0.00300 0.00572 0.00746 0.00891 Eigenvalues --- 0.01094 0.01104 0.01218 0.01474 0.01500 Eigenvalues --- 0.01634 0.01704 0.01792 0.01801 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 0.03208 0.04361 0.04554 Eigenvalues --- 0.04949 0.05343 0.05456 0.05569 0.05656 Eigenvalues --- 0.05868 0.06999 0.07718 0.09400 0.12636 Eigenvalues --- 0.15155 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 0.16110 0.17039 Eigenvalues --- 0.18517 0.18830 0.20506 0.21886 0.22050 Eigenvalues --- 0.22394 0.22754 0.23400 0.23537 0.23597 Eigenvalues --- 0.23769 0.24173 0.24559 0.24916 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25168 0.25556 Eigenvalues --- 0.26806 0.27887 0.29021 0.29323 0.30073 Eigenvalues --- 0.30724 0.32750 0.33363 0.34335 0.34525 Eigenvalues --- 0.34567 0.34621 0.34680 0.34927 0.35282 Eigenvalues --- 0.35366 0.35492 0.35520 0.35530 0.35547 Eigenvalues --- 0.35599 0.35704 0.35773 0.36031 0.36238 Eigenvalues --- 0.36732 0.39002 0.39762 0.41885 0.42536 Eigenvalues --- 0.43089 0.43282 0.43991 0.45769 0.46448 Eigenvalues --- 0.46718 0.46831 0.46897 0.47047 0.47328 Eigenvalues --- 0.47755 0.48111 0.48328 0.50131 0.52457 Eigenvalues --- 0.52752 0.53538 0.54171 0.56026 0.59743 Eigenvalues --- 0.63905 0.64718 1.29248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.62690225D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81924 0.46427 -0.16565 -0.05406 -0.03242 RFO-DIIS coefs: -0.03139 Iteration 1 RMS(Cart)= 0.01092386 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27750 0.00003 -0.00014 0.00005 -0.00008 3.27742 R2 3.24471 -0.00002 0.00001 -0.00002 -0.00002 3.24469 R3 2.55766 -0.00004 -0.00004 0.00007 0.00002 2.55769 R4 2.53991 -0.00007 0.00013 -0.00023 -0.00010 2.53981 R5 2.65660 -0.00029 0.00015 -0.00051 -0.00036 2.65624 R6 1.84165 0.00004 0.00013 -0.00010 0.00003 1.84169 R7 2.54732 0.00043 -0.00016 0.00053 0.00036 2.54768 R8 2.54194 -0.00020 0.00002 -0.00023 -0.00021 2.54173 R9 2.73951 0.00013 0.00005 0.00002 0.00007 2.73958 R10 2.49357 0.00005 -0.00000 0.00007 0.00007 2.49364 R11 2.56901 -0.00001 0.00001 -0.00008 -0.00007 2.56895 R12 2.49534 0.00056 -0.00009 0.00053 0.00044 2.49577 R13 2.45951 0.00025 0.00008 0.00005 0.00013 2.45964 R14 2.61000 0.00021 -0.00002 0.00015 0.00013 2.61013 R15 2.18807 0.00010 0.00000 -0.00000 0.00000 2.18807 R16 2.04214 0.00011 -0.00005 0.00021 0.00016 2.04229 R17 2.04375 0.00001 -0.00002 0.00004 0.00002 2.04377 R18 2.92870 0.00020 -0.00015 0.00042 0.00027 2.92897 R19 2.06216 0.00006 0.00010 -0.00006 0.00003 2.06219 R20 2.06257 -0.00006 0.00000 -0.00005 -0.00004 2.06252 R21 2.94627 0.00074 0.00025 0.00053 0.00078 2.94705 R22 2.87962 0.00003 -0.00016 0.00028 0.00012 2.87974 R23 2.90018 0.00001 0.00004 -0.00005 -0.00001 2.90017 R24 2.84674 0.00068 0.00007 0.00065 0.00072 2.84746 R25 2.06588 -0.00020 -0.00009 -0.00004 -0.00013 2.06575 R26 2.06359 0.00001 0.00001 0.00001 0.00002 2.06360 R27 2.06385 -0.00007 0.00002 -0.00010 -0.00007 2.06378 R28 2.06399 0.00006 -0.00003 0.00011 0.00007 2.06406 R29 2.58324 -0.00017 -0.00002 -0.00009 -0.00011 2.58313 R30 2.04057 0.00005 -0.00002 0.00007 0.00006 2.04062 R31 2.78593 -0.00005 0.00002 -0.00009 -0.00007 2.78586 R32 2.71813 -0.00014 0.00003 -0.00013 -0.00010 2.71803 R33 2.64715 0.00021 -0.00003 0.00017 0.00014 2.64729 R34 2.64594 0.00029 -0.00006 0.00026 0.00020 2.64614 R35 2.61929 -0.00018 0.00005 -0.00021 -0.00016 2.61913 R36 2.04978 -0.00001 -0.00001 0.00002 0.00001 2.04979 R37 2.64506 0.00028 -0.00007 0.00028 0.00022 2.64527 R38 2.04841 0.00003 -0.00002 0.00006 0.00004 2.04845 R39 2.64357 0.00016 -0.00003 0.00014 0.00011 2.64368 R40 2.62128 -0.00018 0.00005 -0.00020 -0.00015 2.62113 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 2.63485 0.00000 -0.00004 0.00004 -0.00000 2.63485 R44 2.63596 -0.00002 0.00002 -0.00002 0.00000 2.63596 R45 2.61963 0.00012 -0.00005 0.00018 0.00013 2.61976 R46 2.04521 0.00001 0.00003 -0.00004 -0.00002 2.04519 R47 2.61797 0.00008 -0.00004 0.00007 0.00004 2.61800 R48 2.62930 -0.00002 0.00002 -0.00001 0.00001 2.62931 R49 2.04705 0.00002 -0.00001 0.00002 0.00001 2.04706 R50 2.61687 -0.00002 0.00001 -0.00006 -0.00005 2.61683 R51 2.04769 0.00000 -0.00000 0.00001 0.00001 2.04770 A1 1.56175 0.00039 0.00002 0.00057 0.00058 1.56233 A2 1.86920 -0.00032 0.00028 -0.00131 -0.00104 1.86817 A3 1.91489 -0.00039 0.00034 -0.00117 -0.00083 1.91406 A4 2.11053 0.00037 -0.00010 0.00109 0.00099 2.11152 A5 2.25550 0.00002 -0.00023 0.00017 -0.00006 2.25544 A6 1.78897 0.00076 -0.00061 0.00224 0.00163 1.79060 A7 1.78576 0.00054 -0.00048 0.00173 0.00125 1.78701 A8 1.95443 0.00021 0.00011 0.00023 0.00034 1.95477 A9 2.00829 -0.00080 0.00067 -0.00249 -0.00182 2.00647 A10 2.12329 0.00041 -0.00036 0.00128 0.00092 2.12421 A11 2.15159 0.00040 -0.00031 0.00120 0.00089 2.15248 A12 1.92684 -0.00011 0.00008 -0.00030 -0.00023 1.92661 A13 2.14358 -0.00007 0.00009 -0.00026 -0.00017 2.14340 A14 2.21273 0.00018 -0.00017 0.00057 0.00040 2.21313 A15 1.94499 -0.00000 0.00018 -0.00015 0.00003 1.94502 A16 1.90178 0.00003 -0.00020 0.00009 -0.00011 1.90167 A17 1.85929 0.00005 0.00000 0.00050 0.00050 1.85979 A18 1.93242 -0.00007 -0.00005 -0.00033 -0.00038 1.93203 A19 1.91865 0.00003 -0.00003 0.00024 0.00021 1.91886 A20 1.90494 -0.00004 0.00010 -0.00032 -0.00022 1.90472 A21 1.91242 0.00029 0.00018 0.00055 0.00073 1.91315 A22 1.93080 0.00010 0.00025 0.00068 0.00092 1.93172 A23 1.86777 -0.00028 -0.00044 -0.00032 -0.00076 1.86701 A24 1.91890 -0.00012 -0.00007 0.00027 0.00019 1.91909 A25 1.90702 -0.00024 -0.00039 -0.00040 -0.00079 1.90623 A26 1.92616 0.00025 0.00047 -0.00079 -0.00032 1.92584 A27 1.93897 -0.00033 0.00021 -0.00046 -0.00025 1.93871 A28 1.92666 0.00066 0.00031 0.00189 0.00219 1.92885 A29 1.88734 -0.00008 0.00005 -0.00085 -0.00081 1.88653 A30 1.90939 -0.00009 -0.00007 0.00026 0.00019 1.90958 A31 1.91047 0.00012 -0.00004 -0.00058 -0.00062 1.90985 A32 1.89021 -0.00028 -0.00047 -0.00027 -0.00075 1.88947 A33 1.91767 -0.00009 0.00008 -0.00038 -0.00030 1.91737 A34 1.92437 0.00001 -0.00003 0.00011 0.00009 1.92446 A35 1.92865 0.00006 0.00003 0.00013 0.00016 1.92881 A36 1.89989 0.00003 -0.00005 0.00008 0.00003 1.89992 A37 1.89908 0.00002 0.00001 -0.00004 -0.00002 1.89906 A38 1.89361 -0.00002 -0.00005 0.00010 0.00005 1.89366 A39 1.98834 -0.00048 -0.00006 -0.00057 -0.00064 1.98770 A40 2.13516 -0.00019 -0.00006 0.00017 0.00010 2.13527 A41 2.15944 0.00067 0.00014 0.00033 0.00047 2.15991 A42 1.92664 -0.00022 0.00006 -0.00048 -0.00042 1.92622 A43 2.10933 0.00012 -0.00008 0.00024 0.00017 2.10949 A44 2.24701 0.00010 0.00003 0.00018 0.00020 2.24721 A45 1.99353 0.00009 -0.00014 0.00029 0.00015 1.99368 A46 2.08510 -0.00004 0.00005 -0.00010 -0.00005 2.08506 A47 2.20447 -0.00005 0.00008 -0.00018 -0.00010 2.20438 A48 2.11070 -0.00007 0.00002 -0.00016 -0.00014 2.11056 A49 2.09106 -0.00004 0.00002 -0.00004 -0.00002 2.09104 A50 2.08143 0.00011 -0.00004 0.00020 0.00016 2.08159 A51 2.10543 -0.00006 0.00003 -0.00012 -0.00009 2.10534 A52 2.09780 0.00008 -0.00002 0.00016 0.00014 2.09794 A53 2.07981 -0.00001 -0.00001 -0.00003 -0.00005 2.07976 A54 2.08656 -0.00006 0.00000 -0.00007 -0.00007 2.08649 A55 2.10295 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0.00003 2.07363 A74 2.14179 -0.00008 0.00006 -0.00016 -0.00010 2.14169 A75 2.06212 0.00003 -0.00005 0.00009 0.00004 2.06216 A76 2.09784 -0.00003 0.00009 -0.00014 -0.00006 2.09779 A77 2.12322 -0.00000 -0.00004 0.00005 0.00001 2.12324 A78 2.07898 -0.00001 0.00003 -0.00004 -0.00001 2.07897 A79 2.12363 0.00001 -0.00004 0.00008 0.00004 2.12367 A80 2.08057 -0.00000 0.00002 -0.00004 -0.00003 2.08055 A81 2.07871 -0.00006 0.00005 -0.00015 -0.00010 2.07861 A82 2.05548 0.00001 -0.00002 0.00005 0.00003 2.05552 A83 2.14894 0.00005 -0.00004 0.00010 0.00005 2.14900 A84 3.13832 0.00028 0.00189 0.00401 0.00590 3.14422 A85 3.14147 0.00003 -0.00205 0.00501 0.00296 3.14443 D1 -0.00269 0.00014 -0.00084 0.00522 0.00438 0.00168 D2 3.11610 0.00008 -0.00085 0.00231 0.00146 3.11756 D3 0.00921 -0.00011 0.00088 -0.00462 -0.00374 0.00547 D4 -3.11215 -0.00004 0.00026 -0.00179 -0.00153 -3.11368 D5 1.22468 0.00019 0.00271 0.00076 0.00346 1.22815 D6 -0.89376 0.00008 0.00253 -0.00038 0.00215 -0.89161 D7 -2.99274 -0.00010 0.00209 0.00039 0.00248 -2.99026 D8 0.00709 -0.00004 0.00032 -0.00146 -0.00114 0.00595 D9 3.08284 -0.00001 0.00040 -0.00010 0.00030 3.08314 D10 -0.00802 0.00002 -0.00027 0.00092 0.00065 -0.00737 D11 -3.14039 0.00002 0.00001 0.00020 0.00020 -3.14019 D12 -3.07667 -0.00003 -0.00038 -0.00062 -0.00100 -3.07767 D13 0.07414 -0.00003 -0.00011 -0.00134 -0.00145 0.07270 D14 -1.56915 -0.00008 0.00057 -0.00222 -0.00165 -1.57080 D15 2.57655 -0.00001 0.00065 -0.00176 -0.00111 2.57544 D16 0.52358 -0.00001 0.00064 -0.00170 -0.00107 0.52251 D17 1.49239 -0.00005 0.00070 -0.00061 0.00009 1.49248 D18 -0.64510 0.00002 0.00078 -0.00015 0.00063 -0.64447 D19 -2.69807 0.00001 0.00077 -0.00010 0.00067 -2.69740 D20 -0.00414 0.00006 -0.00027 0.00159 0.00132 -0.00282 D21 3.13168 -0.00001 0.00002 -0.00012 -0.00010 3.13158 D22 -0.00044 -0.00005 0.00012 -0.00108 -0.00096 -0.00140 D23 -3.13615 0.00002 -0.00018 0.00066 0.00048 -3.13567 D24 0.00503 0.00002 0.00009 0.00006 0.00016 0.00518 D25 3.13694 0.00002 -0.00019 0.00081 0.00062 3.13756 D26 -0.00463 -0.00013 0.00055 -0.00426 -0.00372 -0.00834 D27 -3.12306 -0.00006 0.00056 -0.00131 -0.00074 -3.12381 D28 0.01213 0.00004 0.00016 0.00057 0.00073 0.01286 D29 3.14089 0.00005 -0.00007 0.00140 0.00133 -3.14097 D30 0.94427 -0.00014 -0.00046 0.00356 0.00310 0.94737 D31 3.06986 0.00010 -0.00009 0.00493 0.00484 3.07470 D32 -1.09695 0.00017 0.00020 0.00386 0.00406 -1.09289 D33 3.06404 -0.00014 -0.00062 0.00334 0.00271 3.06676 D34 -1.09355 0.00009 -0.00025 0.00471 0.00445 -1.08910 D35 1.02283 0.00017 0.00003 0.00364 0.00367 1.02650 D36 -1.11301 -0.00022 -0.00055 0.00288 0.00233 -1.11068 D37 1.01258 0.00002 -0.00018 0.00425 0.00407 1.01665 D38 3.12896 0.00009 0.00010 0.00319 0.00329 3.13224 D39 -1.01773 0.00017 0.00502 0.00022 0.00524 -1.01249 D40 1.10367 0.00029 0.00528 0.00152 0.00680 1.11047 D41 -3.11459 0.00028 0.00492 0.00175 0.00667 -3.10792 D42 -3.13233 -0.00018 0.00469 -0.00108 0.00360 -3.12873 D43 -1.01094 -0.00006 0.00495 0.00021 0.00517 -1.00577 D44 1.05399 -0.00007 0.00459 0.00045 0.00503 1.05902 D45 1.04599 0.00004 0.00492 -0.00025 0.00467 1.05066 D46 -3.11581 0.00016 0.00518 0.00105 0.00623 -3.10957 D47 -1.05088 0.00014 0.00482 0.00129 0.00610 -1.04478 D48 -0.03016 0.00013 0.00695 0.00013 0.00708 -0.02308 D49 -3.13980 0.00019 0.00835 -0.00077 0.00758 -3.13222 D50 2.03911 0.00019 0.00670 0.00039 0.00709 2.04620 D51 -1.07053 0.00025 0.00810 -0.00051 0.00759 -1.06294 D52 -2.13211 0.00004 0.00665 -0.00004 0.00661 -2.12549 D53 1.04144 0.00011 0.00805 -0.00094 0.00711 1.04855 D54 1.01094 0.00026 -0.00010 0.00054 0.00044 1.01138 D55 3.10502 0.00025 -0.00012 0.00046 0.00034 3.10536 D56 -1.08486 0.00026 -0.00018 0.00074 0.00056 -1.08430 D57 -1.12053 -0.00030 -0.00058 -0.00170 -0.00228 -1.12281 D58 0.97356 -0.00031 -0.00060 -0.00178 -0.00238 0.97118 D59 3.06686 -0.00030 -0.00066 -0.00150 -0.00216 3.06470 D60 3.09402 0.00003 0.00006 -0.00118 -0.00112 3.09290 D61 -1.09508 0.00002 0.00004 -0.00125 -0.00122 -1.09629 D62 0.99822 0.00003 -0.00002 -0.00097 -0.00100 0.99723 D63 2.37875 0.00004 0.00057 -0.00457 -0.00400 2.37475 D64 -0.78790 -0.00004 0.00056 -0.00778 -0.00722 -0.79512 D65 -1.76561 0.00000 0.00099 -0.00375 -0.00275 -1.76836 D66 1.35092 -0.00008 0.00098 -0.00695 -0.00597 1.34495 D67 0.31558 -0.00007 0.00063 -0.00446 -0.00383 0.31175 D68 -2.85106 -0.00015 0.00061 -0.00767 -0.00706 -2.85812 D69 -0.01392 0.00007 -0.00078 0.00333 0.00255 -0.01137 D70 3.14153 0.00006 -0.00053 0.00244 0.00191 -3.13974 D71 3.10541 -0.00001 -0.00010 0.00021 0.00011 3.10552 D72 -0.02233 -0.00001 0.00015 -0.00068 -0.00053 -0.02286 D73 2.85451 0.00000 0.00028 -0.00012 0.00016 2.85467 D74 -0.28820 0.00000 0.00034 -0.00020 0.00014 -0.28805 D75 -0.30160 0.00001 0.00002 0.00081 0.00083 -0.30077 D76 2.83888 0.00001 0.00008 0.00074 0.00081 2.83970 D77 3.12904 -0.00000 0.00013 -0.00021 -0.00009 3.12895 D78 -0.03153 0.00001 0.00012 -0.00008 0.00004 -0.03149 D79 -0.01145 -0.00000 0.00007 -0.00014 -0.00006 -0.01151 D80 3.11117 0.00001 0.00006 -0.00000 0.00006 3.11122 D81 -3.13231 -0.00000 -0.00011 0.00011 0.00001 -3.13230 D82 0.00151 -0.00001 -0.00009 -0.00005 -0.00014 0.00137 D83 0.00819 -0.00000 -0.00005 0.00003 -0.00002 0.00818 D84 -3.14117 -0.00001 -0.00004 -0.00012 -0.00016 -3.14133 D85 0.00685 0.00000 -0.00005 0.00014 0.00009 0.00695 D86 3.13891 0.00001 -0.00004 0.00016 0.00013 3.13904 D87 -3.11596 -0.00001 -0.00004 0.00001 -0.00003 -3.11599 D88 0.01610 -0.00000 -0.00002 0.00003 0.00001 0.01611 D89 3.13851 0.00000 0.00002 -0.00002 0.00000 3.13851 D90 0.00107 -0.00000 0.00000 -0.00005 -0.00004 0.00103 D91 0.00640 -0.00000 0.00000 -0.00004 -0.00003 0.00636 D92 -3.13104 -0.00000 -0.00001 -0.00007 -0.00008 -3.13112 D93 3.14148 -0.00001 0.00001 -0.00009 -0.00008 3.14140 D94 0.00320 0.00000 0.00000 0.00005 0.00005 0.00325 D95 -0.00427 -0.00000 0.00002 -0.00006 -0.00004 -0.00431 D96 3.14064 0.00001 0.00001 0.00008 0.00009 3.14073 D97 -0.00042 0.00000 0.00001 0.00006 0.00007 -0.00035 D98 -3.13419 0.00001 -0.00001 0.00022 0.00021 -3.13398 D99 3.13784 -0.00000 0.00001 -0.00007 -0.00006 3.13777 D100 0.00407 0.00000 -0.00000 0.00008 0.00008 0.00415 D101 -3.11052 0.00000 0.00037 -0.00046 -0.00009 -3.11061 D102 0.02596 0.00004 0.00081 -0.00057 0.00024 0.02619 D103 0.00060 -0.00006 -0.00096 0.00039 -0.00057 0.00003 D104 3.13707 -0.00002 -0.00052 0.00028 -0.00024 3.13683 D105 -0.02170 0.00012 0.00085 0.00033 0.00118 -0.02052 D106 3.10951 -0.00003 -0.00043 0.00024 -0.00019 3.10932 D107 -3.13238 0.00018 0.00221 -0.00055 0.00166 -3.13072 D108 -0.00117 0.00003 0.00093 -0.00064 0.00029 -0.00088 D109 3.14036 0.00002 0.00036 -0.00027 0.00009 3.14045 D110 0.00034 0.00004 0.00033 0.00018 0.00051 0.00085 D111 0.00390 -0.00002 -0.00008 -0.00016 -0.00023 0.00366 D112 -3.13611 0.00001 -0.00012 0.00030 0.00018 -3.13593 D113 -3.14076 0.00003 0.00037 -0.00008 0.00029 -3.14047 D114 0.00022 0.00000 -0.00014 0.00027 0.00013 0.00035 D115 -0.00075 0.00000 0.00040 -0.00053 -0.00013 -0.00088 D116 3.14023 -0.00002 -0.00010 -0.00018 -0.00028 3.13995 D117 0.00020 -0.00003 -0.00046 0.00030 -0.00016 0.00004 D118 3.14086 -0.00005 -0.00080 0.00043 -0.00037 3.14049 D119 -3.14077 0.00000 0.00005 -0.00006 -0.00001 -3.14078 D120 -0.00011 -0.00003 -0.00029 0.00007 -0.00022 -0.00033 D121 3.13211 -0.00014 -0.00148 0.00020 -0.00128 3.13083 D122 0.00077 0.00001 -0.00021 0.00029 0.00008 0.00085 D123 -0.00857 -0.00011 -0.00114 0.00007 -0.00107 -0.00964 D124 -3.13991 0.00003 0.00012 0.00016 0.00029 -3.13963 Item Value Threshold Converged? Maximum Force 0.000804 0.000002 NO RMS Force 0.000177 0.000001 NO Maximum Displacement 0.039986 0.000006 NO RMS Displacement 0.010928 0.000004 NO Predicted change in Energy=-1.797739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973025 7.916031 6.653937 2 9 0 -2.010031 10.808897 2.894715 3 9 0 2.346348 9.531422 -0.059009 4 8 0 1.103186 8.402733 4.437308 5 7 0 1.142382 11.161517 5.059256 6 7 0 2.191307 10.885334 5.859917 7 7 0 2.715434 12.539882 4.413818 8 7 0 -0.483881 7.361008 6.491655 9 7 0 3.721928 4.253974 12.046751 10 6 0 3.107387 11.736122 5.437726 11 6 0 1.473412 12.143830 4.202184 12 6 0 -0.081549 10.388707 5.139557 13 6 0 -0.046245 9.170454 4.181992 14 6 0 -1.334560 8.311160 4.366192 15 6 0 -1.317867 7.086184 3.441815 16 6 0 -1.466390 7.857120 5.796906 17 6 0 -2.202836 7.228275 8.025778 18 6 0 -0.879477 7.004975 7.766221 19 6 0 2.944469 4.723054 11.328279 20 6 0 0.106519 6.424812 8.696023 21 6 0 -0.148283 6.368145 10.072377 22 6 0 0.776694 5.807826 10.939216 23 6 0 1.979583 5.302099 10.432477 24 6 0 2.250511 5.361096 9.061253 25 6 0 1.315967 5.920469 8.202410 26 6 0 0.059522 9.665179 2.744524 27 6 0 1.172400 9.353094 1.964662 28 6 0 1.263050 9.845443 0.671893 29 6 0 0.285520 10.647663 0.106054 30 6 0 -0.829464 10.965354 0.875340 31 6 0 -0.920032 10.472528 2.166267 32 1 0 4.089074 11.783179 5.887239 33 1 0 0.786213 12.533147 3.463354 34 1 0 0.972959 7.972506 5.302034 35 1 0 -2.197535 8.937178 4.124639 36 1 0 -2.761585 7.011019 8.923931 37 1 0 -1.067755 6.779780 10.474505 38 1 0 0.578216 5.767293 12.004115 39 1 0 3.184823 4.967929 8.676855 40 1 0 1.515199 5.963554 7.137910 41 1 0 1.961653 8.733492 2.370221 42 1 0 0.398876 11.011388 -0.908000 43 1 0 -1.627516 11.589072 0.490275 44 1 0 -0.926888 11.038224 4.906335 45 1 0 -0.166860 10.047688 6.172838 46 1 0 -0.431389 6.481265 3.643608 47 1 0 -2.207559 6.474957 3.607777 48 1 0 -1.301265 7.396951 2.394834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840226 0.000000 3 F 8.716012 5.416131 0.000000 4 O 4.665385 4.226268 4.799610 0.000000 5 N 5.478391 3.840220 5.504850 2.828293 0.000000 6 N 6.009789 5.142908 6.073780 3.061231 1.348176 7 N 7.665292 5.256805 5.403077 4.440259 2.188829 8 N 2.555431 5.211051 7.458692 2.797197 4.374971 9 N 9.344276 12.632582 13.277541 9.053929 10.158410 10 C 7.283110 5.789181 5.971096 4.016110 2.081984 11 C 6.607283 3.952961 5.073900 3.766717 1.345024 12 C 4.094888 2.989133 5.801268 2.416784 1.449721 13 C 4.031145 2.863221 4.882713 1.405622 2.479266 14 C 2.841561 2.976608 5.883922 2.440502 3.839286 15 C 3.707549 3.825834 5.626849 2.930155 5.027652 16 C 1.734336 4.175074 7.185541 2.957858 4.274209 17 C 1.717017 6.259859 9.558417 5.018590 5.954925 18 C 2.539713 6.283275 8.833069 4.119022 5.356530 19 C 8.189097 11.519963 12.375317 8.025948 9.165259 20 C 3.984650 7.573319 9.556068 4.800226 6.060979 21 C 4.696898 8.643218 10.902958 6.120435 7.055042 22 C 6.071947 9.873730 11.717079 7.008206 7.960507 23 C 6.755615 10.151832 11.317816 6.806177 7.994072 24 C 6.293503 9.265902 10.028957 5.652325 7.133640 25 C 4.977498 7.945478 9.074784 4.514743 6.113766 26 C 5.247797 2.369324 3.620395 2.355530 2.961351 27 C 6.421760 3.621081 2.346316 2.649897 3.584383 28 C 7.579698 4.072130 1.344009 4.035507 4.582091 29 C 7.807349 3.615547 2.349522 4.946518 5.052966 30 C 6.876440 2.344375 3.607624 4.794766 4.629450 31 C 5.557845 1.353470 4.062852 3.679006 3.619067 32 H 8.088010 6.863200 6.592827 4.737641 3.123302 33 H 6.754957 3.333971 4.883791 4.255511 2.134274 34 H 4.171525 4.768493 5.749539 0.974580 3.202724 35 H 2.835750 2.247488 6.205071 3.358296 4.120223 36 H 2.452881 7.165205 10.636571 6.083018 6.885007 37 H 4.417902 8.635675 11.409757 6.617757 7.308163 38 H 6.771469 10.728372 12.759856 8.029801 8.811754 39 H 7.120575 9.722991 9.891604 5.839936 7.457823 40 H 4.918389 7.342295 8.075650 3.662321 5.610580 41 H 6.585553 4.511837 2.585700 2.262568 3.714487 42 H 8.839335 4.506049 2.589157 5.989445 6.015270 43 H 7.300162 2.556624 4.508573 5.760951 5.360105 44 H 4.121757 2.296171 6.135077 3.359613 2.078574 45 H 3.556681 3.837031 6.739337 2.707574 2.048120 46 H 4.192916 4.667050 5.543343 2.583973 5.136689 47 H 3.455680 4.396648 6.597376 3.919882 5.940769 48 H 4.604800 3.520456 4.886962 3.311296 5.219436 6 7 8 9 10 6 N 0.000000 7 N 2.259079 0.000000 8 N 4.469519 6.432244 0.000000 9 N 9.197536 11.310657 7.628996 0.000000 10 C 1.319579 1.359428 5.757569 10.001970 0.000000 11 C 2.201650 1.320706 5.652261 11.350898 2.088699 12 C 2.435453 3.602411 3.340210 9.990532 3.474730 13 C 3.280684 4.362759 2.966507 10.011261 4.254988 14 C 4.614036 5.855494 2.478717 10.050862 5.710468 15 C 5.709209 6.852382 3.173734 10.366574 6.722237 16 C 4.748979 6.428752 1.301587 8.886049 6.007921 17 C 6.113389 8.090043 2.307804 7.753549 7.430825 18 C 5.302914 7.402512 1.381222 6.860312 6.610653 19 C 8.273085 10.438631 6.488861 1.157878 9.160146 20 C 5.682086 7.908085 2.466632 5.386196 6.916049 21 C 6.604809 8.849322 3.730948 4.831812 7.803496 22 C 7.319939 9.573929 4.876702 3.509344 8.416842 23 C 7.219810 9.441993 5.083093 2.596192 8.222903 24 C 6.385082 8.564448 4.251985 3.507704 7.382760 25 C 5.559081 7.754261 2.870764 4.831647 6.683898 26 C 3.967236 4.254919 4.432322 11.367752 4.564168 27 C 4.308009 4.305223 5.215873 11.582298 4.635210 28 C 5.372022 4.834400 6.564588 12.911158 5.448799 29 C 6.065925 5.295452 7.222878 13.973847 6.129796 30 C 5.829020 5.250359 6.682345 13.804283 6.075216 31 C 4.847050 4.747847 5.346098 12.563525 5.340339 32 H 2.099617 2.151849 6.390057 9.734645 1.080734 33 H 3.230029 2.150657 6.126562 12.281605 3.149801 34 H 3.206271 4.968508 1.977753 8.177745 4.328858 35 H 5.105726 6.099210 3.320194 10.942226 6.140072 36 H 6.994973 8.994842 3.350582 7.706442 8.302112 37 H 6.983658 9.177321 4.067164 5.638504 8.207696 38 H 8.157670 10.394627 5.835683 3.489252 9.227193 39 H 6.628567 8.702200 4.895029 3.486318 7.503759 40 H 5.129747 7.218679 2.523260 5.647038 6.224808 41 H 4.106232 4.385554 4.985034 10.807399 4.442756 42 H 7.002384 6.002040 8.298158 14.984354 6.937543 43 H 6.626591 5.929540 7.429737 14.695998 6.849686 44 H 3.264328 3.970398 4.028823 10.891423 4.128537 45 H 2.522008 4.196761 2.724040 9.121001 3.756580 46 H 5.584477 6.870412 2.981287 9.634504 6.584476 47 H 6.623714 7.852954 3.474609 10.550254 7.699170 48 H 6.031060 6.830806 4.177721 11.325647 6.893752 11 12 13 14 15 11 C 0.000000 12 C 2.525278 0.000000 13 C 3.339272 1.549942 0.000000 14 C 4.754047 2.546435 1.559510 0.000000 15 C 5.826593 3.913754 2.551287 1.534705 0.000000 16 C 5.437045 2.959532 2.519842 1.506809 2.482509 17 C 7.231691 4.776867 4.816392 3.913964 4.670768 18 C 6.681787 4.357258 4.269692 3.670615 4.347329 19 C 10.392938 8.919456 8.932702 8.924979 9.270825 20 C 7.400686 5.328817 5.285675 4.937859 5.483884 21 C 8.393307 6.364125 6.523801 6.143542 6.771104 22 C 9.274587 7.440236 7.592403 7.343618 7.888752 23 C 9.267256 7.624753 7.624744 7.539085 7.932559 24 C 8.379732 6.789336 6.602536 6.602970 6.876578 25 C 7.399785 5.594576 5.346194 5.239968 5.564102 26 C 3.204305 2.505909 1.523894 2.531134 3.005766 27 C 3.589613 3.567189 2.536731 3.624613 3.677267 28 C 4.217795 4.697138 3.806660 4.769638 4.684775 29 C 4.519722 5.053508 4.348043 5.121785 5.136369 30 C 4.214254 4.367545 3.843052 4.414286 4.676890 31 C 3.559043 3.090393 2.553830 3.111754 3.640415 32 H 3.132278 4.460682 5.180258 6.616971 7.568149 33 H 1.081518 2.856796 3.537956 4.810194 5.839265 34 H 4.342818 2.641291 1.930894 2.512992 3.081211 35 H 4.874882 2.759418 2.164660 1.093147 2.160149 36 H 8.159403 5.736973 5.875561 4.949723 5.669530 37 H 8.635541 6.516028 6.808416 6.302999 7.043803 38 H 10.115915 8.301501 8.553191 8.274530 8.868347 39 H 8.628161 7.250276 6.950167 7.084055 7.222663 40 H 6.842225 5.111262 4.632468 4.616795 4.790373 41 H 3.901906 3.818852 2.739544 3.876504 3.823243 42 H 5.343317 6.098482 5.430947 6.173584 6.105352 43 H 4.868448 5.044473 4.688166 5.084611 5.392910 44 H 2.734892 1.091267 2.188326 2.809774 4.232766 45 H 3.311764 1.091440 2.178889 2.764601 4.189726 46 H 6.000410 4.198613 2.769463 2.164801 1.092012 47 H 6.785204 4.709958 3.502385 2.170014 1.092105 48 H 5.787764 4.239318 2.813240 2.173279 1.092255 16 17 18 19 20 16 C 0.000000 17 C 2.430158 0.000000 18 C 2.224594 1.366935 0.000000 19 C 7.737838 6.608887 5.702454 0.000000 20 C 3.595890 2.535330 1.474215 4.228323 0.000000 21 C 4.715306 3.024827 2.501710 3.721388 1.400887 22 C 5.972804 4.402658 3.774118 2.455066 2.421100 23 C 6.315963 5.195670 4.264145 1.438318 2.790005 24 C 5.540889 4.938711 3.765139 2.455216 2.421071 25 C 4.156751 3.758129 2.487245 3.722483 1.400279 26 C 3.861932 6.240866 5.759848 10.316413 6.776616 27 C 4.887458 7.255632 6.586497 10.595037 7.417692 28 C 6.137510 8.540583 7.936509 11.942554 8.799144 29 C 6.575873 8.978093 8.561807 12.965698 9.573509 30 C 5.855648 8.184173 7.948041 12.746483 9.091517 31 C 4.507816 6.819431 6.586733 11.486221 7.750840 32 H 6.803329 8.056589 7.144810 8.986679 7.243074 33 H 5.690774 7.608665 7.200685 11.292150 8.071837 34 H 2.491713 4.249510 3.231076 7.124705 3.829521 35 H 2.120749 4.259022 4.328026 9.802626 5.702473 36 H 3.488797 1.079852 2.209674 6.601116 2.936256 37 H 4.816586 2.736022 2.724144 4.588790 2.160537 38 H 6.861286 5.069111 4.649352 2.673265 3.405629 39 H 6.186705 5.878770 4.636523 2.673533 3.405706 40 H 3.778062 4.026365 2.685853 4.597918 2.150547 41 H 4.925614 7.182894 6.338501 9.863890 6.984790 42 H 7.640968 10.044563 9.639898 13.991058 10.647037 43 H 6.489512 8.725328 8.632085 13.620117 9.849404 44 H 3.347179 5.086716 4.944521 9.803578 6.059145 45 H 2.574625 3.940517 3.507819 8.038076 4.423396 46 H 2.756972 4.785338 4.179831 8.575656 5.081281 47 H 2.692952 4.481768 4.397428 9.445565 5.589965 48 H 3.437021 5.705157 5.402161 10.246093 6.529310 21 22 23 24 25 21 C 0.000000 22 C 1.385983 0.000000 23 C 2.407060 1.399817 0.000000 24 C 2.791188 2.428673 1.398977 0.000000 25 C 2.416861 2.791704 2.407481 1.387040 0.000000 26 C 8.038100 9.085510 9.045868 7.951517 6.737212 27 C 8.740089 9.657543 9.421570 8.213402 7.121308 28 C 10.121885 11.043406 10.790013 9.563775 8.492167 29 C 10.854955 11.875297 11.750740 10.583220 9.431816 30 C 10.304554 11.421973 11.458712 10.387643 9.150940 31 C 8.941372 10.079830 10.172086 9.149858 7.883905 32 H 8.049420 8.497011 8.192285 7.395798 6.886328 33 H 9.086237 10.055772 10.113400 9.215148 8.152717 34 H 5.156290 6.041704 5.870759 4.752192 3.569410 35 H 6.795216 8.067053 8.393506 7.546100 6.170368 36 H 2.926015 4.245994 5.260684 5.278466 4.282093 37 H 1.084703 2.136035 3.386972 3.875672 3.403375 38 H 2.149520 1.083996 2.156452 3.409106 3.875655 39 H 3.875265 3.409221 2.155569 1.084104 2.150594 40 H 3.397346 3.875509 3.392248 2.145434 1.083841 41 H 8.328859 9.131885 8.762120 7.498426 6.507260 42 H 11.934310 12.945128 12.794570 11.607771 10.476549 43 H 11.011943 12.181273 12.303844 11.282218 10.013700 44 H 7.007414 8.164246 8.478736 7.719391 6.487367 45 H 5.361510 6.448650 6.728474 6.012551 4.832378 46 H 6.435993 7.425556 7.300134 6.148027 4.914307 47 H 6.785505 7.943603 8.092236 7.131302 5.816643 48 H 7.831505 8.935866 8.930625 7.823104 6.538948 26 27 28 29 30 26 C 0.000000 27 C 1.394302 0.000000 28 C 2.403492 1.386318 0.000000 29 C 2.824512 2.432465 1.385387 0.000000 30 C 2.444300 2.791678 2.382059 1.391372 0.000000 31 C 1.394890 2.381606 2.718867 2.393429 1.384765 32 H 5.531716 5.458838 6.240278 7.012740 7.069653 33 H 3.044673 3.536659 3.904277 3.882937 3.430190 34 H 3.200057 3.617161 5.003024 5.884491 5.639281 35 H 2.743903 4.024294 4.972127 5.023976 4.067316 36 H 7.293030 8.330245 9.608735 10.013240 9.173314 37 H 8.327598 9.168296 10.531958 11.148840 10.474721 38 H 10.059950 10.677155 12.063149 12.863418 12.363295 39 H 8.186832 8.266381 9.568844 10.682882 10.627664 40 H 5.926454 6.194270 7.545993 8.538148 8.350762 41 H 2.150870 1.082268 2.146811 3.405866 3.873785 42 H 3.907476 3.405946 2.145294 1.083260 2.165926 43 H 3.410147 3.874654 3.380621 2.166468 1.083599 44 H 2.744392 3.987495 4.914169 4.966403 4.032831 45 H 3.457007 4.470438 5.687349 6.113140 5.417070 46 H 3.344646 3.693020 4.797907 5.512451 5.284774 47 H 4.007789 4.733669 5.659038 5.990741 5.434062 48 H 2.668123 3.182854 3.941999 4.280599 3.907040 31 32 33 34 35 31 C 0.000000 32 H 6.376095 0.000000 33 H 2.973189 4.164921 0.000000 34 H 4.434699 4.957204 4.920880 0.000000 35 H 2.797236 7.122354 4.719219 3.516942 0.000000 36 H 7.812771 8.884062 8.538072 5.290502 5.202062 37 H 9.093131 8.524664 9.257141 5.686964 6.800850 38 H 11.007599 9.270016 10.897919 7.066589 8.935274 39 H 9.462463 7.419385 9.495601 5.030829 8.089956 40 H 7.139917 6.485141 7.562627 2.774950 5.630864 41 H 3.371935 5.118196 4.124800 3.186242 4.518662 42 H 3.388363 7.771003 4.644837 6.937499 6.030849 43 H 2.134515 7.864115 3.944181 6.557061 4.534982 44 H 2.797862 5.164979 2.692898 3.628309 2.576817 45 H 4.098825 4.605048 3.798309 2.522670 3.090629 46 H 4.283864 7.319751 6.175784 2.635596 3.063033 47 H 4.440298 8.545218 6.759082 3.902416 2.515906 48 H 3.107532 7.777638 5.646220 3.735662 2.483510 36 37 38 39 40 36 H 0.000000 37 H 2.307988 0.000000 38 H 4.710484 2.464560 0.000000 39 H 6.292458 4.959715 4.301633 0.000000 40 H 4.751625 4.297760 4.959477 2.479369 0.000000 41 H 8.259964 8.869820 10.174682 7.446425 5.531973 42 H 11.075123 12.231881 13.937554 11.668519 9.563653 43 H 9.662880 11.096282 13.089190 11.576625 9.258194 44 H 5.977088 7.011327 8.968085 8.244482 6.057722 45 H 4.849997 5.476785 7.271913 6.580869 4.521154 46 H 5.795883 6.866966 8.451457 6.379714 4.033282 47 H 5.371760 6.967354 8.874673 7.552779 5.155802 48 H 6.701536 8.106572 9.926053 8.092523 5.699461 41 42 43 44 45 41 H 0.000000 42 H 4.286935 0.000000 43 H 4.956881 2.528864 0.000000 44 H 4.481889 5.963628 4.505097 0.000000 45 H 4.551655 7.168475 6.066375 1.778436 0.000000 46 H 3.524300 6.475221 6.120778 4.754564 4.380222 47 H 4.900495 6.911219 6.017428 4.914242 4.848546 48 H 3.526128 5.182987 4.616023 4.439219 4.752536 46 47 48 46 H 0.000000 47 H 1.776542 0.000000 48 H 1.776120 1.772758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356945 0.0723925 0.0650288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9546161701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.009957 0.002054 -0.001851 Rot= 1.000000 -0.000042 -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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1108 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2396 2226. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275290 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 0.000072144 0.000145086 0.000135641 2 9 0.000020908 0.000033971 0.000000607 3 9 -0.000043172 0.000016870 0.000039687 4 8 -0.000015706 0.000024295 0.000069122 5 7 0.000040297 -0.000061875 0.000038385 6 7 0.000001938 0.000013947 -0.000100134 7 7 -0.000050304 -0.000027768 -0.000012408 8 7 0.000172480 0.000001128 -0.000064797 9 7 0.000046548 0.000062513 0.000162456 10 6 0.000089484 0.000025121 0.000128102 11 6 0.000033795 0.000099399 -0.000086754 12 6 -0.000064563 0.000188580 0.000051869 13 6 0.000135665 -0.000140062 0.000085654 14 6 -0.000123070 -0.000060947 0.000002339 15 6 0.000011595 0.000005861 -0.000047631 16 6 -0.000116120 -0.000087986 -0.000028141 17 6 -0.000072355 -0.000116043 0.000008779 18 6 -0.000038899 0.000129952 -0.000031082 19 6 -0.000074134 -0.000123738 -0.000340261 20 6 -0.000065140 0.000035498 -0.000013743 21 6 -0.000050886 0.000001637 0.000170744 22 6 -0.000148156 0.000073948 0.000054671 23 6 0.000049313 0.000055336 0.000121039 24 6 0.000066189 -0.000003237 -0.000112289 25 6 0.000154924 -0.000070994 -0.000044287 26 6 -0.000001070 0.000011562 -0.000011269 27 6 -0.000033881 0.000015864 0.000014549 28 6 0.000140485 -0.000049677 -0.000120965 29 6 -0.000088785 0.000049875 0.000077177 30 6 -0.000008864 0.000023036 -0.000021387 31 6 -0.000003385 -0.000078908 -0.000070340 32 1 0.000003740 -0.000006306 0.000012771 33 1 -0.000019901 -0.000021178 0.000010955 34 1 -0.000051824 0.000024321 -0.000088702 35 1 0.000032270 -0.000102381 0.000002043 36 1 -0.000023892 -0.000028583 0.000011985 37 1 0.000012039 -0.000022618 0.000014980 38 1 -0.000036995 0.000013071 0.000010433 39 1 0.000023162 -0.000001065 -0.000038079 40 1 0.000023892 -0.000014520 0.000010362 41 1 -0.000006339 -0.000011544 0.000009920 42 1 0.000008324 0.000002093 -0.000016630 43 1 0.000001698 0.000000751 -0.000000004 44 1 -0.000014442 -0.000052225 0.000073055 45 1 -0.000039343 -0.000009737 -0.000039899 46 1 0.000004932 -0.000003699 0.000010726 47 1 0.000043579 0.000036063 -0.000004772 48 1 0.000001825 0.000005310 -0.000034476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340261 RMS 0.000071823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240841 RMS 0.000047340 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= -1.62D-05 DEPred=-1.80D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 7.1352D-01 9.9070D-02 Trust test= 9.03D-01 RLast= 3.30D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00260 0.00297 0.00455 0.00733 0.00884 Eigenvalues --- 0.01099 0.01105 0.01249 0.01487 0.01546 Eigenvalues --- 0.01635 0.01711 0.01793 0.01845 0.01926 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 0.02444 0.02462 Eigenvalues --- 0.02530 0.02765 0.03246 0.04441 0.04672 Eigenvalues --- 0.04965 0.05399 0.05462 0.05594 0.05658 Eigenvalues --- 0.05861 0.07008 0.07893 0.09390 0.12678 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 0.17568 Eigenvalues --- 0.18497 0.19194 0.20527 0.22005 0.22046 Eigenvalues --- 0.22391 0.22875 0.23391 0.23544 0.23724 Eigenvalues --- 0.24134 0.24170 0.24561 0.24891 0.24993 Eigenvalues --- 0.24997 0.24999 0.25050 0.25167 0.25709 Eigenvalues --- 0.26823 0.28345 0.29022 0.29347 0.30224 Eigenvalues --- 0.30723 0.32298 0.33246 0.34498 0.34536 Eigenvalues --- 0.34568 0.34645 0.34756 0.34970 0.35260 Eigenvalues --- 0.35379 0.35493 0.35497 0.35530 0.35549 Eigenvalues --- 0.35604 0.35713 0.35781 0.36043 0.36182 Eigenvalues --- 0.38156 0.38984 0.39877 0.41900 0.42548 Eigenvalues --- 0.43135 0.43222 0.44237 0.45769 0.46690 Eigenvalues --- 0.46728 0.46772 0.46882 0.47047 0.47341 Eigenvalues --- 0.47778 0.48091 0.48386 0.50024 0.52492 Eigenvalues --- 0.52844 0.53721 0.54173 0.56296 0.59914 Eigenvalues --- 0.64280 0.64938 1.29621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.08029596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13061 -0.02135 0.16933 -0.12125 -0.07182 RFO-DIIS coefs: -0.08602 0.00051 Iteration 1 RMS(Cart)= 0.00460153 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27742 0.00005 -0.00039 0.00029 -0.00010 3.27732 R2 3.24469 -0.00004 0.00023 -0.00020 0.00003 3.24472 R3 2.55769 -0.00001 0.00023 -0.00008 0.00016 2.55784 R4 2.53981 -0.00006 -0.00029 -0.00005 -0.00034 2.53947 R5 2.65624 -0.00009 -0.00025 -0.00024 -0.00048 2.65576 R6 1.84169 -0.00008 0.00014 -0.00022 -0.00008 1.84161 R7 2.54768 0.00001 -0.00041 0.00041 0.00001 2.54769 R8 2.54173 0.00007 0.00032 -0.00015 0.00017 2.54190 R9 2.73958 0.00010 -0.00054 0.00042 -0.00013 2.73945 R10 2.49364 -0.00000 0.00003 0.00002 0.00004 2.49368 R11 2.56895 0.00006 -0.00016 0.00011 -0.00005 2.56890 R12 2.49577 0.00002 -0.00061 0.00052 -0.00008 2.49569 R13 2.45964 0.00003 -0.00000 0.00004 0.00004 2.45968 R14 2.61013 0.00004 -0.00022 0.00020 -0.00001 2.61012 R15 2.18807 0.00011 -0.00014 0.00012 -0.00002 2.18805 R16 2.04229 0.00001 -0.00014 0.00017 0.00003 2.04232 R17 2.04377 -0.00000 0.00000 0.00001 0.00001 2.04378 R18 2.92897 0.00015 -0.00048 0.00073 0.00025 2.92921 R19 2.06219 -0.00004 0.00028 -0.00024 0.00004 2.06223 R20 2.06252 -0.00003 0.00017 -0.00014 0.00004 2.06256 R21 2.94705 0.00007 -0.00007 0.00029 0.00023 2.94728 R22 2.87974 0.00010 -0.00029 0.00053 0.00024 2.87998 R23 2.90017 0.00001 0.00006 -0.00003 0.00004 2.90021 R24 2.84746 0.00002 -0.00021 0.00031 0.00010 2.84755 R25 2.06575 -0.00008 0.00015 -0.00023 -0.00009 2.06566 R26 2.06360 0.00001 0.00000 0.00002 0.00002 2.06363 R27 2.06378 -0.00006 0.00015 -0.00022 -0.00007 2.06370 R28 2.06406 0.00003 -0.00008 0.00015 0.00006 2.06413 R29 2.58313 0.00003 -0.00001 0.00002 0.00002 2.58315 R30 2.04062 0.00003 -0.00011 0.00013 0.00003 2.04065 R31 2.78586 -0.00001 0.00002 -0.00008 -0.00006 2.78581 R32 2.71803 -0.00011 0.00028 -0.00037 -0.00008 2.71794 R33 2.64729 0.00014 -0.00034 0.00044 0.00009 2.64739 R34 2.64614 0.00018 -0.00044 0.00057 0.00013 2.64627 R35 2.61913 -0.00008 0.00009 -0.00025 -0.00016 2.61897 R36 2.04979 -0.00001 0.00006 -0.00004 0.00002 2.04981 R37 2.64527 0.00019 -0.00038 0.00058 0.00020 2.64547 R38 2.04845 0.00002 -0.00002 0.00007 0.00005 2.04850 R39 2.64368 0.00009 -0.00025 0.00031 0.00006 2.64374 R40 2.62113 -0.00009 0.00015 -0.00029 -0.00014 2.62099 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 2.63485 0.00001 -0.00019 0.00013 -0.00006 2.63479 R44 2.63596 0.00002 0.00006 -0.00000 0.00005 2.63601 R45 2.61976 0.00006 -0.00002 0.00019 0.00016 2.61992 R46 2.04519 0.00001 0.00001 -0.00002 -0.00001 2.04518 R47 2.61800 0.00006 -0.00013 0.00017 0.00005 2.61805 R48 2.62931 -0.00004 0.00013 -0.00012 0.00001 2.62932 R49 2.04706 0.00002 -0.00006 0.00007 0.00001 2.04708 R50 2.61683 -0.00001 -0.00009 0.00000 -0.00009 2.61673 R51 2.04770 -0.00000 0.00002 -0.00001 0.00002 2.04772 A1 1.56233 0.00004 -0.00015 0.00034 0.00018 1.56252 A2 1.86817 -0.00009 0.00108 -0.00134 -0.00026 1.86791 A3 1.91406 -0.00003 0.00050 -0.00081 -0.00031 1.91375 A4 2.11152 -0.00001 -0.00001 0.00047 0.00046 2.11198 A5 2.25544 0.00005 -0.00040 0.00036 -0.00004 2.25540 A6 1.79060 0.00008 -0.00116 0.00169 0.00054 1.79114 A7 1.78701 0.00005 -0.00083 0.00129 0.00046 1.78747 A8 1.95477 -0.00008 0.00033 -0.00033 -0.00000 1.95477 A9 2.00647 -0.00007 0.00129 -0.00188 -0.00059 2.00588 A10 2.12421 0.00002 -0.00069 0.00092 0.00024 2.12445 A11 2.15248 0.00005 -0.00060 0.00096 0.00036 2.15284 A12 1.92661 -0.00002 0.00020 -0.00029 -0.00009 1.92652 A13 2.14340 -0.00002 0.00033 -0.00035 -0.00003 2.14338 A14 2.21313 0.00004 -0.00052 0.00064 0.00012 2.21326 A15 1.94502 -0.00001 0.00040 -0.00021 0.00018 1.94520 A16 1.90167 0.00004 -0.00038 0.00072 0.00034 1.90202 A17 1.85979 0.00001 -0.00025 0.00033 0.00008 1.85987 A18 1.93203 0.00002 -0.00025 0.00021 -0.00003 1.93200 A19 1.91886 -0.00003 -0.00008 -0.00029 -0.00037 1.91849 A20 1.90472 -0.00003 0.00058 -0.00077 -0.00020 1.90452 A21 1.91315 -0.00001 -0.00012 0.00012 -0.00000 1.91315 A22 1.93172 -0.00003 0.00066 -0.00045 0.00021 1.93192 A23 1.86701 0.00001 -0.00039 0.00028 -0.00011 1.86689 A24 1.91909 0.00002 0.00011 0.00005 0.00016 1.91926 A25 1.90623 0.00002 -0.00008 0.00022 0.00014 1.90637 A26 1.92584 -0.00001 -0.00020 -0.00020 -0.00040 1.92544 A27 1.93871 -0.00005 0.00019 -0.00055 -0.00036 1.93835 A28 1.92885 -0.00010 0.00043 -0.00029 0.00014 1.92900 A29 1.88653 0.00007 -0.00035 0.00022 -0.00013 1.88640 A30 1.90958 0.00013 -0.00065 0.00086 0.00021 1.90979 A31 1.90985 -0.00004 0.00033 -0.00035 -0.00002 1.90983 A32 1.88947 -0.00001 0.00005 0.00011 0.00017 1.88964 A33 1.91737 -0.00001 -0.00021 -0.00011 -0.00033 1.91705 A34 1.92446 -0.00001 0.00032 -0.00018 0.00014 1.92460 A35 1.92881 0.00001 0.00003 0.00013 0.00016 1.92897 A36 1.89992 0.00001 -0.00005 0.00004 -0.00001 1.89991 A37 1.89906 0.00000 -0.00023 0.00013 -0.00010 1.89896 A38 1.89366 0.00000 0.00015 -0.00001 0.00014 1.89380 A39 1.98770 0.00001 0.00001 -0.00012 -0.00011 1.98759 A40 2.13527 0.00012 0.00044 0.00033 0.00077 2.13604 A41 2.15991 -0.00013 -0.00046 -0.00014 -0.00060 2.15931 A42 1.92622 -0.00006 0.00024 -0.00048 -0.00024 1.92598 A43 2.10949 0.00002 -0.00012 0.00023 0.00011 2.10960 A44 2.24721 0.00003 -0.00012 0.00027 0.00015 2.24736 A45 1.99368 0.00009 -0.00043 0.00058 0.00015 1.99383 A46 2.08506 -0.00005 0.00018 -0.00030 -0.00012 2.08494 A47 2.20438 -0.00004 0.00025 -0.00030 -0.00005 2.20433 A48 2.11056 -0.00001 0.00011 -0.00015 -0.00004 2.11052 A49 2.09104 -0.00005 0.00016 -0.00024 -0.00008 2.09096 A50 2.08159 0.00006 -0.00027 0.00039 0.00011 2.08170 A51 2.10534 -0.00005 0.00019 -0.00028 -0.00009 2.10525 A52 2.09794 0.00005 -0.00030 0.00038 0.00007 2.09801 A53 2.07976 0.00000 0.00011 -0.00009 0.00002 2.07978 A54 2.08649 -0.00003 0.00024 -0.00023 0.00001 2.08650 A55 2.10289 -0.00002 0.00025 -0.00026 -0.00001 2.10288 A56 2.09377 0.00006 -0.00049 0.00049 -0.00000 2.09377 A57 2.09031 0.00001 0.00022 -0.00011 0.00011 2.09042 A58 2.09153 -0.00010 0.00034 -0.00047 -0.00013 2.09140 A59 2.10134 0.00009 -0.00056 0.00058 0.00002 2.10136 A60 2.08683 -0.00006 0.00041 -0.00041 0.00001 2.08683 A61 2.09341 0.00006 -0.00050 0.00050 -0.00000 2.09341 A62 2.10294 0.00000 0.00009 -0.00009 -0.00000 2.10293 A63 2.10474 -0.00001 -0.00001 -0.00005 -0.00007 2.10467 A64 2.08366 0.00003 -0.00023 0.00032 0.00009 2.08375 A65 2.09477 -0.00003 0.00024 -0.00027 -0.00003 2.09474 A66 2.10637 0.00001 -0.00041 0.00036 -0.00005 2.10632 A67 2.12964 0.00003 0.00016 -0.00008 0.00007 2.12971 A68 2.04675 -0.00003 0.00022 -0.00024 -0.00002 2.04673 A69 2.08780 0.00003 -0.00009 0.00017 0.00008 2.08788 A70 2.09510 -0.00003 -0.00008 -0.00015 -0.00023 2.09487 A71 2.10027 0.00000 0.00017 -0.00001 0.00016 2.10043 A72 2.06787 0.00002 0.00008 0.00006 0.00014 2.06800 A73 2.07363 0.00003 -0.00011 0.00014 0.00004 2.07366 A74 2.14169 -0.00005 0.00003 -0.00020 -0.00017 2.14152 A75 2.06216 0.00003 -0.00002 0.00013 0.00011 2.06227 A76 2.09779 -0.00002 -0.00007 -0.00011 -0.00018 2.09761 A77 2.12324 -0.00001 0.00009 -0.00002 0.00007 2.12330 A78 2.07897 -0.00001 0.00007 -0.00010 -0.00003 2.07894 A79 2.12367 0.00000 0.00009 0.00002 0.00010 2.12377 A80 2.08055 0.00001 -0.00016 0.00008 -0.00008 2.08047 A81 2.07861 -0.00001 0.00023 -0.00019 0.00004 2.07865 A82 2.05552 -0.00003 -0.00002 -0.00006 -0.00008 2.05544 A83 2.14900 0.00004 -0.00022 0.00025 0.00003 2.14903 A84 3.14422 -0.00024 0.00096 -0.01070 -0.00974 3.13448 A85 3.14443 -0.00016 -0.00053 -0.00560 -0.00613 3.13830 D1 0.00168 -0.00008 -0.00046 -0.00168 -0.00214 -0.00045 D2 3.11756 -0.00003 -0.00114 0.00122 0.00007 3.11763 D3 0.00547 0.00008 0.00042 0.00179 0.00221 0.00768 D4 -3.11368 0.00003 0.00031 0.00083 0.00114 -3.11254 D5 1.22815 0.00002 0.00383 -0.00014 0.00369 1.23184 D6 -0.89161 0.00002 0.00335 0.00001 0.00336 -0.88825 D7 -2.99026 0.00004 0.00345 0.00034 0.00379 -2.98647 D8 0.00595 0.00003 0.00017 0.00013 0.00030 0.00625 D9 3.08314 0.00004 0.00139 0.00051 0.00190 3.08504 D10 -0.00737 -0.00001 -0.00017 0.00005 -0.00012 -0.00749 D11 -3.14019 -0.00001 -0.00091 0.00027 -0.00064 -3.14083 D12 -3.07767 -0.00002 -0.00155 -0.00037 -0.00191 -3.07958 D13 0.07270 -0.00001 -0.00230 -0.00014 -0.00243 0.07026 D14 -1.57080 0.00002 0.00011 -0.00068 -0.00057 -1.57136 D15 2.57544 -0.00002 0.00042 -0.00130 -0.00088 2.57456 D16 0.52251 -0.00001 0.00008 -0.00095 -0.00087 0.52164 D17 1.49248 0.00003 0.00165 -0.00027 0.00138 1.49385 D18 -0.64447 -0.00001 0.00195 -0.00089 0.00106 -0.64341 D19 -2.69740 -0.00001 0.00161 -0.00053 0.00108 -2.69632 D20 -0.00282 -0.00003 -0.00012 -0.00027 -0.00039 -0.00321 D21 3.13158 -0.00000 0.00012 -0.00018 -0.00005 3.13153 D22 -0.00140 0.00002 0.00003 0.00029 0.00032 -0.00108 D23 -3.13567 -0.00001 -0.00022 0.00020 -0.00002 -3.13569 D24 0.00518 -0.00000 0.00008 -0.00019 -0.00011 0.00507 D25 3.13756 -0.00001 0.00087 -0.00043 0.00044 3.13800 D26 -0.00834 0.00005 0.00036 0.00106 0.00142 -0.00692 D27 -3.12381 -0.00000 0.00105 -0.00188 -0.00084 -3.12465 D28 0.01286 0.00001 -0.00003 0.00038 0.00035 0.01321 D29 -3.14097 -0.00001 -0.00010 -0.00041 -0.00051 -3.14147 D30 0.94737 -0.00001 -0.00356 0.00158 -0.00199 0.94539 D31 3.07470 -0.00004 -0.00275 0.00113 -0.00163 3.07308 D32 -1.09289 -0.00003 -0.00298 0.00105 -0.00193 -1.09481 D33 3.06676 0.00004 -0.00395 0.00250 -0.00145 3.06531 D34 -1.08910 0.00002 -0.00313 0.00205 -0.00108 -1.09018 D35 1.02650 0.00002 -0.00336 0.00197 -0.00139 1.02511 D36 -1.11068 -0.00000 -0.00344 0.00148 -0.00196 -1.11264 D37 1.01665 -0.00003 -0.00263 0.00103 -0.00160 1.01505 D38 3.13224 -0.00002 -0.00285 0.00096 -0.00190 3.13035 D39 -1.01249 -0.00003 0.00181 -0.00095 0.00086 -1.01162 D40 1.11047 0.00002 0.00141 -0.00043 0.00098 1.11145 D41 -3.10792 -0.00000 0.00152 -0.00033 0.00119 -3.10673 D42 -3.12873 -0.00002 0.00146 -0.00084 0.00062 -3.12811 D43 -1.00577 0.00004 0.00106 -0.00032 0.00074 -1.00503 D44 1.05902 0.00001 0.00117 -0.00022 0.00095 1.05997 D45 1.05066 -0.00004 0.00162 -0.00101 0.00060 1.05126 D46 -3.10957 0.00001 0.00122 -0.00050 0.00072 -3.10885 D47 -1.04478 -0.00001 0.00132 -0.00039 0.00093 -1.04385 D48 -0.02308 0.00000 0.00264 -0.00021 0.00243 -0.02065 D49 -3.13222 -0.00000 0.00372 -0.00148 0.00223 -3.12999 D50 2.04620 0.00001 0.00224 0.00020 0.00244 2.04864 D51 -1.06294 0.00000 0.00331 -0.00107 0.00224 -1.06070 D52 -2.12549 0.00003 0.00220 0.00028 0.00248 -2.12302 D53 1.04855 0.00003 0.00327 -0.00099 0.00228 1.05083 D54 1.01138 -0.00003 -0.00172 0.00094 -0.00079 1.01059 D55 3.10536 -0.00003 -0.00172 0.00081 -0.00091 3.10445 D56 -1.08430 -0.00003 -0.00132 0.00077 -0.00055 -1.08485 D57 -1.12281 0.00005 -0.00196 0.00109 -0.00087 -1.12368 D58 0.97118 0.00004 -0.00196 0.00096 -0.00100 0.97018 D59 3.06470 0.00004 -0.00155 0.00091 -0.00063 3.06407 D60 3.09290 -0.00000 -0.00183 0.00065 -0.00119 3.09172 D61 -1.09629 -0.00001 -0.00183 0.00052 -0.00132 -1.09761 D62 0.99723 -0.00001 -0.00143 0.00047 -0.00095 0.99627 D63 2.37475 -0.00003 -0.00268 -0.00498 -0.00766 2.36709 D64 -0.79512 0.00003 -0.00342 -0.00180 -0.00522 -0.80035 D65 -1.76836 -0.00008 -0.00259 -0.00529 -0.00788 -1.77625 D66 1.34495 -0.00002 -0.00333 -0.00211 -0.00544 1.33951 D67 0.31175 -0.00005 -0.00253 -0.00516 -0.00769 0.30407 D68 -2.85812 0.00001 -0.00327 -0.00197 -0.00525 -2.86337 D69 -0.01137 -0.00007 -0.00031 -0.00162 -0.00194 -0.01331 D70 -3.13974 -0.00005 -0.00024 -0.00077 -0.00101 -3.14075 D71 3.10552 -0.00002 -0.00019 -0.00057 -0.00076 3.10476 D72 -0.02286 0.00001 -0.00011 0.00029 0.00017 -0.02268 D73 2.85467 0.00002 0.00071 0.00102 0.00173 2.85640 D74 -0.28805 0.00002 0.00069 0.00093 0.00163 -0.28643 D75 -0.30077 -0.00000 0.00062 0.00013 0.00076 -0.30001 D76 2.83970 -0.00000 0.00061 0.00005 0.00065 2.84035 D77 3.12895 -0.00000 0.00005 -0.00019 -0.00013 3.12882 D78 -0.03149 0.00000 -0.00033 0.00026 -0.00007 -0.03157 D79 -0.01151 -0.00000 0.00007 -0.00010 -0.00003 -0.01154 D80 3.11122 0.00001 -0.00032 0.00034 0.00003 3.11125 D81 -3.13230 0.00000 0.00002 0.00005 0.00007 -3.13223 D82 0.00137 -0.00000 0.00015 -0.00007 0.00007 0.00145 D83 0.00818 -0.00000 -0.00000 -0.00003 -0.00003 0.00815 D84 -3.14133 -0.00000 0.00013 -0.00016 -0.00003 -3.14136 D85 0.00695 -0.00000 -0.00012 0.00009 -0.00002 0.00692 D86 3.13904 0.00001 -0.00021 0.00035 0.00014 3.13919 D87 -3.11599 -0.00001 0.00027 -0.00035 -0.00008 -3.11607 D88 0.01611 -0.00000 0.00018 -0.00009 0.00008 0.01619 D89 3.13851 0.00001 0.00004 0.00037 0.00041 3.13892 D90 0.00103 0.00000 0.00010 0.00004 0.00014 0.00117 D91 0.00636 0.00001 0.00013 0.00011 0.00025 0.00661 D92 -3.13112 -0.00000 0.00018 -0.00021 -0.00003 -3.13115 D93 3.14140 -0.00001 0.00003 -0.00050 -0.00047 3.14092 D94 0.00325 -0.00001 -0.00016 -0.00018 -0.00034 0.00291 D95 -0.00431 -0.00000 -0.00003 -0.00017 -0.00020 -0.00451 D96 3.14073 0.00000 -0.00021 0.00015 -0.00006 3.14067 D97 -0.00035 0.00000 -0.00002 0.00016 0.00014 -0.00021 D98 -3.13398 0.00000 -0.00015 0.00029 0.00014 -3.13384 D99 3.13777 -0.00000 0.00016 -0.00015 0.00001 3.13778 D100 0.00415 -0.00000 0.00003 -0.00003 0.00000 0.00415 D101 -3.11061 0.00000 0.00016 -0.00028 -0.00012 -3.11072 D102 0.02619 0.00001 -0.00003 -0.00020 -0.00023 0.02596 D103 0.00003 0.00001 -0.00086 0.00094 0.00008 0.00011 D104 3.13683 0.00001 -0.00106 0.00102 -0.00004 3.13679 D105 -0.02052 0.00002 0.00009 0.00079 0.00088 -0.01964 D106 3.10932 -0.00001 -0.00001 -0.00009 -0.00010 3.10921 D107 -3.13072 0.00002 0.00113 -0.00045 0.00068 -3.13003 D108 -0.00088 -0.00002 0.00103 -0.00133 -0.00030 -0.00118 D109 3.14045 -0.00000 0.00040 -0.00044 -0.00005 3.14040 D110 0.00085 0.00000 0.00015 0.00007 0.00022 0.00107 D111 0.00366 -0.00001 0.00059 -0.00052 0.00007 0.00374 D112 -3.13593 0.00000 0.00035 -0.00000 0.00034 -3.13559 D113 -3.14047 -0.00000 0.00020 -0.00024 -0.00004 -3.14051 D114 0.00035 0.00000 -0.00022 0.00027 0.00005 0.00041 D115 -0.00088 -0.00001 0.00045 -0.00076 -0.00031 -0.00119 D116 3.13995 -0.00001 0.00003 -0.00025 -0.00022 3.13973 D117 0.00004 0.00000 -0.00030 0.00039 0.00009 0.00013 D118 3.14049 -0.00000 -0.00041 0.00039 -0.00001 3.14048 D119 -3.14078 -0.00000 0.00013 -0.00013 0.00000 -3.14078 D120 -0.00033 -0.00001 0.00002 -0.00013 -0.00010 -0.00043 D121 3.13083 -0.00002 -0.00055 -0.00020 -0.00075 3.13008 D122 0.00085 0.00001 -0.00045 0.00066 0.00022 0.00107 D123 -0.00964 -0.00002 -0.00045 -0.00021 -0.00065 -0.01030 D124 -3.13963 0.00001 -0.00035 0.00066 0.00031 -3.13931 Item Value Threshold Converged? Maximum Force 0.000241 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.018661 0.000006 NO RMS Displacement 0.004602 0.000004 NO Predicted change in Energy=-3.943415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969477 7.925905 6.657749 2 9 0 -2.009167 10.810720 2.894133 3 9 0 2.343973 9.526884 -0.061586 4 8 0 1.104936 8.406422 4.437741 5 7 0 1.140503 11.164521 5.059057 6 7 0 2.188366 10.890626 5.861898 7 7 0 2.712531 12.545532 4.416896 8 7 0 -0.483207 7.359817 6.491577 9 7 0 3.715291 4.249572 12.051956 10 6 0 3.103983 11.743070 5.441980 11 6 0 1.471744 12.147282 4.202436 12 6 0 -0.083014 10.391045 5.138047 13 6 0 -0.045612 9.171749 4.181678 14 6 0 -1.332702 8.310485 4.366259 15 6 0 -1.312790 7.084317 3.443495 16 6 0 -1.465051 7.858356 5.797584 17 6 0 -2.200305 7.235050 8.028620 18 6 0 -0.878072 7.007140 7.767294 19 6 0 2.942881 4.713990 11.325077 20 6 0 0.107259 6.424331 8.696099 21 6 0 -0.146227 6.368696 10.072789 22 6 0 0.778011 5.805762 10.938590 23 6 0 1.978866 5.296270 10.430506 24 6 0 2.248477 5.354343 9.058952 25 6 0 1.314672 5.916291 8.201104 26 6 0 0.059382 9.664992 2.743511 27 6 0 1.171475 9.351398 1.963194 28 6 0 1.261547 9.842219 0.669711 29 6 0 0.284090 10.644580 0.103886 30 6 0 -0.830200 10.963703 0.873590 31 6 0 -0.920190 10.472188 2.165005 32 1 0 4.084562 11.792035 5.893742 33 1 0 0.785667 12.534834 3.461629 34 1 0 0.973789 7.974304 5.301336 35 1 0 -2.196418 8.934669 4.122831 36 1 0 -2.758579 7.020480 8.927732 37 1 0 -1.064026 6.783117 10.475904 38 1 0 0.580581 5.765874 12.003734 39 1 0 3.181212 4.958313 8.673555 40 1 0 1.512845 5.958558 7.136372 41 1 0 1.960596 8.731876 2.369120 42 1 0 0.397072 11.007217 -0.910607 43 1 0 -1.628139 11.587605 0.488564 44 1 0 -0.928656 11.039608 4.903182 45 1 0 -0.169732 10.050623 6.171428 46 1 0 -0.424795 6.482040 3.646579 47 1 0 -2.200898 6.471008 3.610002 48 1 0 -1.296414 7.393588 2.396033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838301 0.000000 3 F 8.714662 5.416118 0.000000 4 O 4.664780 4.226229 4.799436 0.000000 5 N 5.471415 3.838293 5.509191 2.827438 0.000000 6 N 6.002190 5.141332 6.080433 3.061587 1.348179 7 N 7.658171 5.255741 5.413398 4.440386 2.188797 8 N 2.555310 5.213338 7.458758 2.799254 4.377708 9 N 9.343394 12.636606 13.284142 9.059229 10.165957 10 C 7.275696 5.788360 5.981500 4.017201 2.082451 11 C 6.600987 3.951557 5.080272 3.766159 1.345117 12 C 4.088775 2.986862 5.802863 2.416688 1.449654 13 C 4.028900 2.863486 4.882779 1.405366 2.479476 14 C 2.842157 2.979251 5.882464 2.440572 3.839562 15 C 3.712722 3.830511 5.623490 2.929486 5.027599 16 C 1.734284 4.176428 7.184882 2.958781 4.273765 17 C 1.717031 6.259785 9.557950 5.019079 5.951475 18 C 2.539526 6.284449 8.833009 4.120224 5.356586 19 C 8.188792 11.522748 12.376540 8.027920 9.171746 20 C 3.984458 7.575123 9.556452 4.801840 6.063421 21 C 4.696610 8.644954 10.903248 6.121398 7.056424 22 C 6.071596 9.875791 11.717630 7.009376 7.963454 23 C 6.755352 10.154333 11.318807 6.808086 7.999480 24 C 6.293310 9.268473 10.030126 5.654951 7.140373 25 C 4.977392 7.947785 9.075676 4.517483 6.119372 26 C 5.245918 2.369446 3.620359 2.355333 2.962965 27 C 6.420153 3.621154 2.346333 2.649677 3.587861 28 C 7.578286 4.072299 1.343829 4.035355 4.585793 29 C 7.805768 3.615538 2.349413 4.946255 5.055443 30 C 6.874679 2.344347 3.607544 4.794539 4.630565 31 C 5.555886 1.353552 4.062766 3.678837 3.619574 32 H 8.080230 6.862519 6.605035 4.739249 3.123773 33 H 6.749704 3.332525 4.887650 4.254234 2.134348 34 H 4.170317 4.768429 5.748812 0.974537 3.203744 35 H 2.835671 2.250406 6.202839 3.358146 4.121140 36 H 2.452978 7.164626 10.636068 6.083388 6.880593 37 H 4.417581 8.637021 11.409707 6.618076 7.307454 38 H 6.771131 10.730429 12.760357 8.030673 8.814048 39 H 7.120467 9.725864 9.893205 5.843159 7.466331 40 H 4.918409 7.344702 8.076777 3.666203 5.617466 41 H 6.583885 4.511791 2.585990 2.262138 3.718344 42 H 8.837880 4.506067 2.588947 5.989159 6.017834 43 H 7.298360 2.556461 4.508537 5.760695 5.360390 44 H 4.115653 2.292634 6.135744 3.359434 2.078779 45 H 3.548169 3.834311 6.741178 2.708107 2.048134 46 H 4.198487 4.670533 5.539642 2.582491 5.135259 47 H 3.463553 4.402536 6.593541 3.919122 5.940857 48 H 4.609200 3.526033 4.882956 3.310723 5.220173 6 7 8 9 10 6 N 0.000000 7 N 2.258648 0.000000 8 N 4.472182 6.434958 0.000000 9 N 9.206081 11.319126 7.630126 0.000000 10 C 1.319601 1.359403 5.760425 10.010894 0.000000 11 C 2.201486 1.320662 5.655248 11.358798 2.089033 12 C 2.435715 3.602352 3.343732 9.997347 3.475240 13 C 3.281514 4.364068 2.968201 10.015662 4.256760 14 C 4.614324 5.856800 2.478384 10.052024 5.711742 15 C 5.709182 6.853874 3.170948 10.364506 6.723526 16 C 4.748290 6.428694 1.301608 8.886868 6.007789 17 C 6.108875 8.085897 2.307920 7.752070 7.426199 18 C 5.302362 7.402120 1.381215 6.860138 6.610060 19 C 8.280486 10.445529 6.488544 1.157867 9.167592 20 C 5.684321 7.910002 2.466517 5.386023 6.917994 21 C 6.605285 8.849572 3.731080 4.828986 7.803343 22 C 7.322414 9.575977 4.876646 3.505556 8.418698 23 C 7.225849 9.447410 5.082833 2.596122 8.228761 24 C 6.393371 8.571885 4.251522 3.511429 7.391225 25 C 5.565900 7.760224 2.870300 4.834251 6.690722 26 C 3.969771 4.258747 4.433535 11.372756 4.568341 27 C 4.313141 4.312540 5.216380 11.588043 4.642912 28 C 5.377449 4.843001 6.565105 12.917200 5.457322 29 C 6.069720 5.302170 7.223643 13.979472 6.136264 30 C 5.830977 5.254346 6.683575 13.809305 6.079095 31 C 4.848218 4.750414 5.347619 12.568230 5.343002 32 H 2.099788 2.152045 6.392689 9.744162 1.080751 33 H 3.229903 2.150687 6.129554 12.289100 3.150122 34 H 3.208483 4.970068 1.979168 8.182929 4.331409 35 H 5.106510 6.101031 3.320573 10.943923 6.141784 36 H 6.989251 8.989265 3.350719 7.703875 8.295960 37 H 6.981314 9.174932 4.067530 5.634240 8.204500 38 H 8.159057 10.395628 5.835767 3.482514 9.227733 39 H 6.639541 8.712330 4.894509 3.493014 7.515449 40 H 5.138668 7.226549 2.522600 5.651050 6.234041 41 H 4.112369 4.393491 4.984915 10.813294 4.451640 42 H 7.006365 6.009164 8.298840 14.990143 6.944365 43 H 6.627533 5.932186 7.431098 14.700714 6.852260 44 H 3.264530 3.970205 4.032653 10.898431 4.128843 45 H 2.522308 4.196474 2.727857 9.128318 3.756818 46 H 5.583178 6.870381 2.977905 9.631957 6.584389 47 H 6.623420 7.854470 3.470434 10.545267 7.700165 48 H 6.032014 6.833598 4.175635 11.324261 6.896324 11 12 13 14 15 11 C 0.000000 12 C 2.525274 0.000000 13 C 3.340150 1.550072 0.000000 14 C 4.755289 2.546784 1.559631 0.000000 15 C 5.827799 3.913861 2.551083 1.534723 0.000000 16 C 5.437293 2.959651 2.520111 1.506861 2.482752 17 C 7.228669 4.774793 4.815856 3.914357 4.672663 18 C 6.682134 4.358426 4.270265 3.670482 4.346283 19 C 10.399523 8.925488 8.934811 8.924154 9.265448 20 C 7.403175 5.332051 5.286934 4.937467 5.481056 21 C 8.394697 6.366708 6.524754 6.143514 6.769086 22 C 9.277494 7.443956 7.593686 7.343315 7.885594 23 C 9.272669 7.630085 7.626643 7.538373 7.927827 24 C 8.386482 6.795419 6.604788 6.601893 6.870866 25 C 7.405354 5.599935 5.348286 5.238969 5.559019 26 C 3.207023 2.506238 1.524020 2.530988 3.005448 27 C 3.594626 3.568515 2.536779 3.623414 3.674578 28 C 4.223465 4.698412 3.806850 4.768732 4.682639 29 C 4.524020 5.053892 4.348141 5.121508 5.135999 30 C 4.216756 4.367129 3.843192 4.414840 4.678348 31 C 3.560676 3.089728 2.554016 3.112659 3.642298 32 H 3.132656 4.461226 5.182219 6.618244 7.569526 33 H 1.081524 2.856714 3.538338 4.811546 5.840547 34 H 4.343879 2.642751 1.930463 2.511432 3.077677 35 H 4.876744 2.760103 2.164633 1.093100 2.160115 36 H 8.155253 5.734202 5.874792 4.950179 5.671970 37 H 8.634860 6.517074 6.808818 6.303396 7.043251 38 H 10.118142 8.304832 8.554336 8.274463 8.865712 39 H 8.636808 7.257380 6.952869 7.082745 7.215918 40 H 6.849086 5.117325 4.635040 4.615434 4.784234 41 H 3.907048 3.820490 2.739293 3.874526 3.818873 42 H 5.347699 6.098882 5.431048 6.173313 6.104996 43 H 4.869842 5.043496 4.688266 5.085599 5.395429 44 H 2.734942 1.091287 2.188432 2.810632 4.233506 45 H 3.311699 1.091460 2.178745 2.763914 4.188935 46 H 6.000067 4.197810 2.768509 2.164589 1.092024 47 H 6.786705 4.710312 3.502295 2.170106 1.092066 48 H 5.789940 4.239780 2.813342 2.173432 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.430356 0.000000 18 C 2.224606 1.366943 0.000000 19 C 7.737575 6.608686 5.702283 0.000000 20 C 3.595827 2.535280 1.474185 4.228184 0.000000 21 C 4.715481 3.024638 2.501703 3.721406 1.400937 22 C 5.972805 4.402403 3.773995 2.455198 2.421012 23 C 6.315759 5.195517 4.264020 1.438274 2.789910 24 C 5.540477 4.938654 3.765027 2.455111 2.421023 25 C 4.156367 3.758183 2.487221 3.722337 1.400347 26 C 3.862019 6.240447 5.760329 10.318442 6.777720 27 C 4.887023 7.255152 6.586636 10.596617 7.418376 28 C 6.137193 8.540217 7.936708 11.944138 8.799844 29 C 6.575770 8.977669 8.562092 12.967505 9.574336 30 C 5.855932 8.183795 7.948575 12.748671 9.092656 31 C 4.508284 6.819072 6.587410 11.488562 7.752160 32 H 6.803035 8.051296 7.143750 8.994529 7.244611 33 H 5.691385 7.606652 7.201541 11.298362 8.074539 34 H 2.491515 4.249642 3.231989 7.126881 3.831151 35 H 2.120883 4.259567 4.328454 9.803003 5.702938 36 H 3.488994 1.079867 2.209774 6.601045 2.936337 37 H 4.817015 2.735794 2.724212 4.588865 2.160634 38 H 6.861442 5.068860 4.649283 2.673480 3.405591 39 H 6.186212 5.878792 4.636463 2.673399 3.405716 40 H 3.777492 4.026540 2.685902 4.597738 2.150666 41 H 4.924679 7.182168 6.338221 9.864961 6.985005 42 H 7.640854 10.044172 9.640154 13.992777 10.647800 43 H 6.489961 8.724939 8.632680 13.622437 9.850616 44 H 3.347841 5.085285 4.946362 9.810351 6.063013 45 H 2.573645 3.936984 3.508750 8.045378 4.427266 46 H 2.757391 4.787667 4.178694 8.568931 5.077802 47 H 2.692902 4.484189 4.395496 9.437582 5.585531 48 H 3.437296 5.706856 5.401371 10.241079 6.526913 21 22 23 24 25 21 C 0.000000 22 C 1.385901 0.000000 23 C 2.407089 1.399923 0.000000 24 C 2.791306 2.428804 1.399007 0.000000 25 C 2.417044 2.791782 2.407449 1.386968 0.000000 26 C 8.039040 9.086770 9.047653 7.953529 6.738979 27 C 8.740618 9.658368 9.422914 8.214997 7.122640 28 C 10.122504 11.044305 10.791354 9.565272 8.493387 29 C 10.855754 11.876402 11.752266 10.584830 9.433121 30 C 10.305687 11.423437 11.460597 10.389578 9.152557 31 C 8.942634 10.081428 10.174141 9.152010 7.885765 32 H 8.048392 8.498189 8.198240 7.404973 6.893517 33 H 9.088296 10.059096 10.118586 9.221133 8.157671 34 H 5.157440 6.043140 5.872855 4.754861 3.572153 35 H 6.796286 8.067952 8.393908 7.545934 6.170143 36 H 2.925810 4.245770 5.260667 5.278622 4.282359 37 H 1.084712 2.135978 3.387029 3.875800 3.403572 38 H 2.149463 1.084022 2.156566 3.409249 3.875759 39 H 3.875421 3.409388 2.155627 1.084142 2.150559 40 H 3.397540 3.875588 3.392214 2.145354 1.083842 41 H 8.328857 9.132166 8.762971 7.499631 6.508209 42 H 11.935076 12.946185 12.796008 11.609254 10.477728 43 H 11.013194 12.182869 12.305835 11.284203 10.015348 44 H 7.011024 8.168966 8.484747 7.725726 6.492857 45 H 5.364490 6.453130 6.734989 6.020014 4.838981 46 H 6.433244 7.421423 7.294196 6.140999 4.908107 47 H 6.782312 7.938807 8.085153 7.122846 5.809059 48 H 7.829810 8.933068 8.926307 7.817881 6.534450 26 27 28 29 30 26 C 0.000000 27 C 1.394270 0.000000 28 C 2.403593 1.386404 0.000000 29 C 2.824484 2.432447 1.385411 0.000000 30 C 2.444302 2.791678 2.382162 1.391375 0.000000 31 C 1.394917 2.381588 2.718960 2.393371 1.384717 32 H 5.536275 5.467357 6.249936 7.020162 7.074104 33 H 3.046174 3.539551 3.907870 3.885753 3.431825 34 H 3.199536 3.616443 5.002385 5.883838 5.638778 35 H 2.743087 4.022487 4.970433 5.022812 4.067075 36 H 7.292389 8.329664 9.608254 10.012602 9.172615 37 H 8.328094 9.168412 10.532228 11.149308 10.475515 38 H 10.061138 10.677902 12.064012 12.864528 12.364783 39 H 8.189265 8.268445 9.570746 10.684857 10.629938 40 H 5.928527 6.195940 7.547429 8.539585 8.352471 41 H 2.150696 1.082264 2.146980 3.405935 3.873784 42 H 3.907452 3.405902 2.145213 1.083266 2.165974 43 H 3.410125 3.874660 3.380749 2.166539 1.083607 44 H 2.744078 3.987999 4.914571 4.965888 4.031509 45 H 3.457140 4.471799 5.688663 6.113412 5.416366 46 H 3.343821 3.689862 4.795445 5.511799 5.285747 47 H 4.007643 4.730912 5.656756 5.990552 5.436089 48 H 2.667996 3.179756 3.939434 4.280290 3.909080 31 32 33 34 35 31 C 0.000000 32 H 6.379107 0.000000 33 H 2.974170 4.165289 0.000000 34 H 4.434315 4.960133 4.921214 0.000000 35 H 2.797463 7.123999 4.721356 3.515876 0.000000 36 H 7.812070 8.877016 8.535108 5.290662 5.202617 37 H 9.094007 8.520177 9.257628 5.687511 6.802428 38 H 11.009191 9.269547 10.900846 7.067809 8.936533 39 H 9.464963 7.432573 9.502972 5.033963 8.089462 40 H 7.141918 6.495175 7.568351 2.778700 5.630035 41 H 3.371836 5.128232 4.127532 3.185215 4.516347 42 H 3.388337 7.778990 4.647694 6.936814 6.029688 43 H 2.134432 7.867190 3.944973 6.556580 4.535295 44 H 2.796363 5.165241 2.693080 3.629589 2.578164 45 H 4.097844 4.605284 3.798303 2.525035 3.090236 46 H 4.285061 7.319842 6.175414 2.630800 3.062818 47 H 4.442709 8.546098 6.761033 3.898608 2.516474 48 H 3.110096 7.780437 5.648271 3.732538 2.483299 36 37 38 39 40 36 H 0.000000 37 H 2.307528 0.000000 38 H 4.710182 2.464504 0.000000 39 H 6.292715 4.959881 4.301806 0.000000 40 H 4.752022 4.297980 4.959582 2.479288 0.000000 41 H 8.259231 8.869383 10.174842 7.448193 5.533396 42 H 11.074526 12.232353 13.938636 11.670340 9.564924 43 H 9.662095 11.097219 13.090842 11.578922 9.259875 44 H 5.974865 7.013649 8.972620 8.251599 6.063426 45 H 4.845731 5.477670 7.275839 6.589467 4.528485 46 H 5.798883 6.865781 8.447824 6.371461 4.025810 47 H 5.375052 6.966384 8.870659 7.542872 5.146822 48 H 6.703748 8.106232 9.923734 8.086222 5.694038 41 42 43 44 45 41 H 0.000000 42 H 4.287003 0.000000 43 H 4.956883 2.529033 0.000000 44 H 4.482731 5.963115 4.503157 0.000000 45 H 4.553564 7.168791 6.064998 1.778344 0.000000 46 H 3.519056 6.474614 6.122735 4.754403 4.378893 47 H 4.895850 6.911045 6.020879 4.915589 4.847699 48 H 3.521343 5.182670 4.619335 4.440102 4.752143 46 47 48 46 H 0.000000 47 H 1.776514 0.000000 48 H 1.776093 1.772841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357310 0.0723241 0.0650354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6990692228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.009509 0.001554 0.000103 Rot= 1.000000 -0.000013 -0.000104 0.000219 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 4.44D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2987 2520. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1282 224. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275233 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 -0.000036628 -0.000021601 0.000029222 2 9 0.000023409 -0.000059477 -0.000042966 3 9 0.000063998 -0.000020776 -0.000024649 4 8 0.000012916 -0.000088707 0.000189444 5 7 0.000232192 0.000097224 -0.000028566 6 7 -0.000049644 -0.000104116 0.000109202 7 7 0.000044299 0.000124848 -0.000110599 8 7 0.000175887 -0.000018537 -0.000101287 9 7 0.000208232 -0.000235731 -0.000145703 10 6 -0.000187980 -0.000063678 -0.000012907 11 6 0.000040378 0.000010288 -0.000038033 12 6 -0.000107827 0.000017657 0.000078198 13 6 0.000026000 0.000049923 -0.000045535 14 6 -0.000147535 -0.000052874 -0.000024184 15 6 0.000054566 0.000004765 -0.000023983 16 6 -0.000021531 0.000078773 0.000034379 17 6 -0.000020591 0.000067408 -0.000006032 18 6 -0.000024884 0.000000887 -0.000069878 19 6 -0.000396800 0.000452099 0.000362383 20 6 -0.000030301 -0.000002599 -0.000030502 21 6 -0.000030292 0.000032471 0.000085910 22 6 -0.000032213 -0.000021878 0.000158981 23 6 0.000184811 -0.000188253 -0.000287306 24 6 0.000038357 -0.000022663 -0.000057265 25 6 0.000084946 -0.000010299 -0.000059833 26 6 -0.000023767 0.000056499 0.000035790 27 6 -0.000012210 0.000020303 -0.000038713 28 6 0.000000424 -0.000002417 0.000021030 29 6 -0.000075132 0.000015145 0.000047797 30 6 -0.000008530 0.000024732 -0.000044357 31 6 -0.000001639 -0.000015229 0.000016392 32 1 -0.000018687 -0.000008210 -0.000000980 33 1 -0.000018918 0.000000259 0.000028039 34 1 0.000022671 -0.000008577 -0.000034278 35 1 -0.000003838 -0.000059695 0.000004178 36 1 -0.000012356 0.000001322 0.000007904 37 1 0.000021940 -0.000025082 0.000009605 38 1 -0.000025886 0.000004094 -0.000004484 39 1 -0.000005106 0.000001775 -0.000029344 40 1 0.000002850 -0.000001439 0.000014366 41 1 0.000004913 -0.000016296 -0.000012647 42 1 -0.000002631 0.000007744 -0.000014559 43 1 0.000013299 0.000000706 -0.000006232 44 1 0.000045802 -0.000044106 0.000090282 45 1 -0.000011696 0.000002987 -0.000026171 46 1 -0.000012283 -0.000025222 -0.000001878 47 1 0.000021901 0.000033752 -0.000000646 48 1 -0.000004886 0.000011799 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452099 RMS 0.000091161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621695 RMS 0.000061768 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.78D-07 DEPred=-3.94D-06 R=-1.46D-01 Trust test=-1.46D-01 RLast= 2.37D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00214 0.00262 0.00327 0.00744 0.00926 Eigenvalues --- 0.01093 0.01104 0.01258 0.01493 0.01535 Eigenvalues --- 0.01705 0.01732 0.01793 0.01854 0.02093 Eigenvalues --- 0.02103 0.02151 0.02152 0.02163 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 0.02280 0.02377 0.02460 0.02524 Eigenvalues --- 0.02588 0.03157 0.04404 0.04630 0.04965 Eigenvalues --- 0.05379 0.05451 0.05584 0.05661 0.05844 Eigenvalues --- 0.06915 0.07152 0.07826 0.09407 0.12688 Eigenvalues --- 0.15569 0.15955 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16029 0.16080 0.16311 0.17729 Eigenvalues --- 0.18437 0.19282 0.20536 0.22001 0.22240 Eigenvalues --- 0.22392 0.22892 0.23390 0.23513 0.23695 Eigenvalues --- 0.24132 0.24446 0.24591 0.24834 0.24995 Eigenvalues --- 0.24998 0.25028 0.25155 0.25575 0.25835 Eigenvalues --- 0.26713 0.28378 0.29035 0.29299 0.30471 Eigenvalues --- 0.30803 0.32974 0.33442 0.34512 0.34545 Eigenvalues --- 0.34561 0.34647 0.34816 0.34982 0.35309 Eigenvalues --- 0.35392 0.35486 0.35493 0.35533 0.35550 Eigenvalues --- 0.35605 0.35733 0.35792 0.36055 0.36277 Eigenvalues --- 0.38344 0.39217 0.39991 0.41917 0.42549 Eigenvalues --- 0.43033 0.43235 0.44268 0.45793 0.46690 Eigenvalues --- 0.46755 0.46857 0.47010 0.47072 0.47417 Eigenvalues --- 0.47816 0.48089 0.48660 0.50126 0.52615 Eigenvalues --- 0.52909 0.53779 0.54254 0.56153 0.59932 Eigenvalues --- 0.64408 0.65071 1.29960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.19122617D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69576 0.62583 -0.14176 -0.09201 -0.03148 RFO-DIIS coefs: -0.02058 -0.03330 -0.00246 Iteration 1 RMS(Cart)= 0.00240656 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27732 0.00002 -0.00023 0.00018 -0.00005 3.27728 R2 3.24472 -0.00004 0.00014 -0.00017 -0.00004 3.24468 R3 2.55784 -0.00006 0.00013 -0.00014 -0.00001 2.55784 R4 2.53947 0.00007 -0.00015 0.00014 -0.00001 2.53946 R5 2.65576 0.00011 -0.00015 0.00014 -0.00001 2.65575 R6 1.84161 -0.00003 0.00009 -0.00009 -0.00001 1.84160 R7 2.54769 -0.00010 -0.00011 0.00003 -0.00008 2.54761 R8 2.54190 0.00004 0.00008 -0.00002 0.00006 2.54196 R9 2.73945 0.00008 -0.00035 0.00041 0.00007 2.73952 R10 2.49368 -0.00003 0.00003 -0.00003 -0.00000 2.49368 R11 2.56890 0.00010 -0.00012 0.00017 0.00005 2.56895 R12 2.49569 -0.00004 -0.00021 0.00018 -0.00003 2.49566 R13 2.45968 0.00003 -0.00002 0.00006 0.00004 2.45972 R14 2.61012 0.00000 -0.00012 0.00011 -0.00001 2.61011 R15 2.18805 0.00014 -0.00009 0.00012 0.00003 2.18808 R16 2.04232 -0.00002 -0.00004 0.00003 -0.00001 2.04231 R17 2.04378 -0.00001 0.00001 -0.00002 -0.00001 2.04378 R18 2.92921 0.00007 -0.00034 0.00047 0.00012 2.92934 R19 2.06223 -0.00008 0.00014 -0.00020 -0.00007 2.06217 R20 2.06256 -0.00003 0.00012 -0.00013 -0.00001 2.06255 R21 2.94728 0.00000 -0.00017 0.00021 0.00004 2.94732 R22 2.87998 0.00006 -0.00013 0.00025 0.00012 2.88010 R23 2.90021 -0.00001 0.00002 -0.00001 0.00001 2.90021 R24 2.84755 -0.00011 -0.00011 0.00002 -0.00010 2.84746 R25 2.06566 -0.00003 0.00015 -0.00020 -0.00006 2.06560 R26 2.06363 0.00000 0.00000 0.00001 0.00001 2.06364 R27 2.06370 -0.00004 0.00010 -0.00015 -0.00005 2.06365 R28 2.06413 0.00000 -0.00005 0.00007 0.00001 2.06414 R29 2.58315 0.00006 -0.00001 0.00006 0.00004 2.58319 R30 2.04065 0.00001 -0.00006 0.00008 0.00002 2.04067 R31 2.78581 0.00003 -0.00000 0.00001 0.00001 2.78582 R32 2.71794 -0.00008 0.00019 -0.00028 -0.00009 2.71786 R33 2.64739 0.00011 -0.00022 0.00033 0.00010 2.64749 R34 2.64627 0.00009 -0.00028 0.00038 0.00010 2.64637 R35 2.61897 -0.00001 0.00006 -0.00010 -0.00004 2.61893 R36 2.04981 -0.00002 0.00004 -0.00006 -0.00002 2.04979 R37 2.64547 0.00007 -0.00025 0.00035 0.00010 2.64557 R38 2.04850 0.00000 -0.00001 0.00002 0.00001 2.04851 R39 2.64374 0.00008 -0.00015 0.00022 0.00007 2.64381 R40 2.62099 -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 2.63479 0.00004 -0.00009 0.00009 0.00001 2.63480 R44 2.63601 -0.00001 0.00002 -0.00001 0.00001 2.63602 R45 2.61992 0.00000 -0.00001 0.00005 0.00004 2.61996 R46 2.04518 0.00001 -0.00001 0.00002 0.00001 2.04519 R47 2.61805 0.00005 -0.00009 0.00012 0.00003 2.61808 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 2.61673 0.00003 -0.00005 0.00005 -0.00001 2.61673 R51 2.04772 -0.00001 0.00001 -0.00002 -0.00000 2.04772 A1 1.56252 -0.00005 -0.00006 0.00004 -0.00002 1.56249 A2 1.86791 0.00005 0.00052 -0.00048 0.00004 1.86795 A3 1.91375 0.00011 0.00007 0.00002 0.00010 1.91384 A4 2.11198 -0.00012 0.00023 -0.00024 -0.00001 2.11197 A5 2.25540 0.00001 -0.00025 0.00019 -0.00006 2.25534 A6 1.79114 -0.00013 -0.00025 0.00012 -0.00012 1.79101 A7 1.78747 -0.00012 -0.00016 0.00007 -0.00009 1.78739 A8 1.95477 -0.00011 0.00021 -0.00036 -0.00015 1.95462 A9 2.00588 0.00015 0.00027 -0.00014 0.00013 2.00601 A10 2.12445 -0.00008 -0.00013 0.00002 -0.00011 2.12434 A11 2.15284 -0.00006 -0.00014 0.00012 -0.00002 2.15282 A12 1.92652 -0.00000 0.00006 -0.00008 -0.00002 1.92650 A13 2.14338 -0.00002 0.00016 -0.00019 -0.00003 2.14335 A14 2.21326 0.00002 -0.00021 0.00026 0.00004 2.21330 A15 1.94520 -0.00011 0.00009 -0.00014 -0.00005 1.94515 A16 1.90202 0.00003 -0.00036 0.00050 0.00013 1.90215 A17 1.85987 0.00004 0.00001 0.00003 0.00004 1.85991 A18 1.93200 0.00007 -0.00023 0.00044 0.00021 1.93221 A19 1.91849 0.00001 0.00013 -0.00033 -0.00019 1.91830 A20 1.90452 -0.00004 0.00037 -0.00053 -0.00015 1.90437 A21 1.91315 -0.00005 -0.00007 -0.00015 -0.00021 1.91293 A22 1.93192 -0.00003 0.00039 -0.00048 -0.00009 1.93183 A23 1.86689 0.00006 -0.00006 0.00024 0.00019 1.86708 A24 1.91926 0.00003 -0.00002 0.00001 -0.00000 1.91925 A25 1.90637 0.00003 -0.00005 0.00028 0.00023 1.90660 A26 1.92544 -0.00004 -0.00020 0.00010 -0.00010 1.92534 A27 1.93835 0.00003 0.00013 -0.00021 -0.00008 1.93827 A28 1.92900 -0.00020 0.00036 -0.00087 -0.00051 1.92849 A29 1.88640 0.00007 -0.00034 0.00053 0.00019 1.88659 A30 1.90979 0.00012 -0.00046 0.00066 0.00020 1.90998 A31 1.90983 -0.00006 0.00021 -0.00017 0.00004 1.90987 A32 1.88964 0.00003 0.00011 0.00005 0.00017 1.88980 A33 1.91705 0.00004 -0.00015 0.00019 0.00004 1.91709 A34 1.92460 -0.00003 0.00020 -0.00026 -0.00006 1.92454 A35 1.92897 -0.00002 0.00002 -0.00001 0.00002 1.92898 A36 1.89991 -0.00001 -0.00002 -0.00001 -0.00003 1.89988 A37 1.89896 0.00000 -0.00014 0.00017 0.00003 1.89899 A38 1.89380 0.00001 0.00009 -0.00008 0.00001 1.89381 A39 1.98759 0.00010 -0.00002 0.00014 0.00011 1.98770 A40 2.13604 0.00008 0.00022 0.00013 0.00035 2.13638 A41 2.15931 -0.00017 -0.00023 -0.00020 -0.00043 2.15888 A42 1.92598 0.00002 0.00012 -0.00015 -0.00003 1.92595 A43 2.10960 -0.00002 -0.00007 0.00004 -0.00003 2.10958 A44 2.24736 -0.00000 -0.00007 0.00014 0.00006 2.24743 A45 1.99383 0.00004 -0.00024 0.00032 0.00008 1.99392 A46 2.08494 -0.00002 0.00011 -0.00017 -0.00005 2.08489 A47 2.20433 -0.00002 0.00013 -0.00017 -0.00003 2.20429 A48 2.11052 -0.00000 0.00004 -0.00006 -0.00002 2.11051 A49 2.09096 -0.00002 0.00012 -0.00017 -0.00005 2.09091 A50 2.08170 0.00002 -0.00016 0.00023 0.00007 2.08177 A51 2.10525 -0.00000 0.00012 -0.00015 -0.00003 2.10522 A52 2.09801 0.00002 -0.00019 0.00026 0.00007 2.09808 A53 2.07978 -0.00002 0.00006 -0.00011 -0.00004 2.07973 A54 2.08650 -0.00005 0.00014 -0.00021 -0.00007 2.08644 A55 2.10288 -0.00000 0.00016 -0.00019 -0.00003 2.10284 A56 2.09377 0.00005 -0.00030 0.00040 0.00010 2.09387 A57 2.09042 -0.00017 0.00009 -0.00025 -0.00016 2.09025 A58 2.09140 0.00009 0.00026 -0.00021 0.00005 2.09145 A59 2.10136 0.00008 -0.00035 0.00046 0.00012 2.10148 A60 2.08683 -0.00004 0.00026 -0.00033 -0.00007 2.08677 A61 2.09341 0.00005 -0.00031 0.00041 0.00010 2.09351 A62 2.10293 -0.00001 0.00005 -0.00009 -0.00004 2.10290 A63 2.10467 -0.00001 -0.00002 -0.00001 -0.00002 2.10465 A64 2.08375 0.00001 -0.00013 0.00018 0.00005 2.08380 A65 2.09474 0.00000 0.00015 -0.00017 -0.00003 2.09471 A66 2.10632 0.00004 -0.00012 0.00016 0.00004 2.10636 A67 2.12971 -0.00000 -0.00000 0.00003 0.00002 2.12974 A68 2.04673 -0.00004 0.00012 -0.00017 -0.00005 2.04668 A69 2.08788 0.00002 -0.00006 0.00010 0.00004 2.08792 A70 2.09487 0.00000 -0.00003 -0.00000 -0.00003 2.09484 A71 2.10043 -0.00002 0.00009 -0.00010 -0.00001 2.10042 A72 2.06800 -0.00001 0.00004 -0.00004 0.00000 2.06800 A73 2.07366 0.00003 -0.00008 0.00013 0.00005 2.07371 A74 2.14152 -0.00002 0.00004 -0.00009 -0.00005 2.14147 A75 2.06227 0.00001 -0.00003 0.00007 0.00003 2.06231 A76 2.09761 -0.00000 -0.00002 0.00000 -0.00002 2.09759 A77 2.12330 -0.00001 0.00005 -0.00007 -0.00001 2.12329 A78 2.07894 -0.00001 0.00005 -0.00008 -0.00003 2.07891 A79 2.12377 -0.00001 0.00005 -0.00005 0.00000 2.12377 A80 2.08047 0.00002 -0.00010 0.00012 0.00003 2.08050 A81 2.07865 -0.00003 0.00009 -0.00011 -0.00002 2.07863 A82 2.05544 -0.00001 0.00003 -0.00006 -0.00003 2.05541 A83 2.14903 0.00004 -0.00012 0.00017 0.00005 2.14908 A84 3.13448 0.00062 0.00407 0.00431 0.00838 3.14286 A85 3.13830 0.00025 0.00294 -0.00048 0.00245 3.14075 D1 -0.00045 0.00002 0.00153 -0.00226 -0.00074 -0.00119 D2 3.11763 0.00003 0.00009 0.00040 0.00049 3.11812 D3 0.00768 -0.00002 -0.00152 0.00214 0.00062 0.00831 D4 -3.11254 -0.00001 -0.00056 0.00091 0.00035 -3.11219 D5 1.23184 -0.00001 0.00180 -0.00011 0.00169 1.23353 D6 -0.88825 0.00001 0.00162 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-0.00008 0.00499 D25 3.13800 -0.00001 0.00071 -0.00081 -0.00010 3.13790 D26 -0.00692 -0.00001 -0.00109 0.00172 0.00063 -0.00629 D27 -3.12465 -0.00002 0.00037 -0.00099 -0.00062 -3.12527 D28 0.01321 -0.00001 -0.00013 -0.00000 -0.00013 0.01308 D29 -3.14147 -0.00000 0.00036 -0.00064 -0.00028 3.14143 D30 0.94539 0.00004 -0.00001 0.00026 0.00025 0.94564 D31 3.07308 -0.00001 0.00042 -0.00043 -0.00001 3.07307 D32 -1.09481 -0.00002 0.00013 -0.00011 0.00001 -1.09480 D33 3.06531 0.00005 -0.00056 0.00110 0.00053 3.06585 D34 -1.09018 -0.00000 -0.00014 0.00041 0.00028 -1.08991 D35 1.02511 -0.00001 -0.00043 0.00073 0.00030 1.02541 D36 -1.11264 0.00005 -0.00016 0.00051 0.00035 -1.11228 D37 1.01505 -0.00000 0.00027 -0.00017 0.00010 1.01515 D38 3.13035 -0.00001 -0.00002 0.00014 0.00012 3.13046 D39 -1.01162 -0.00006 0.00039 -0.00050 -0.00011 -1.01173 D40 1.11145 -0.00002 0.00014 -0.00039 -0.00025 1.11120 D41 -3.10673 -0.00005 0.00028 -0.00051 -0.00023 -3.10696 D42 -3.12811 0.00001 0.00024 -0.00001 0.00023 -3.12788 D43 -1.00503 0.00005 -0.00002 0.00009 0.00008 -1.00495 D44 1.05997 0.00002 0.00012 -0.00002 0.00010 1.06007 D45 1.05126 -0.00002 0.00044 -0.00044 0.00001 1.05126 D46 -3.10885 0.00002 0.00019 -0.00033 -0.00014 -3.10899 D47 -1.04385 -0.00001 0.00032 -0.00044 -0.00012 -1.04397 D48 -0.02065 -0.00002 -0.00037 -0.00048 -0.00085 -0.02150 D49 -3.12999 -0.00004 -0.00012 -0.00124 -0.00137 -3.13136 D50 2.04864 -0.00003 -0.00051 -0.00037 -0.00087 2.04776 D51 -1.06070 -0.00005 -0.00026 -0.00113 -0.00139 -1.06209 D52 -2.12302 0.00000 -0.00069 -0.00011 -0.00079 -2.12381 D53 1.05083 -0.00002 -0.00044 -0.00087 -0.00131 1.04952 D54 1.01059 -0.00006 -0.00111 0.00106 -0.00006 1.01053 D55 3.10445 -0.00006 -0.00111 0.00100 -0.00011 3.10434 D56 -1.08485 -0.00008 -0.00086 0.00073 -0.00012 -1.08497 D57 -1.12368 0.00008 -0.00134 0.00184 0.00050 -1.12318 D58 0.97018 0.00008 -0.00134 0.00179 0.00045 0.97063 D59 3.06407 0.00007 -0.00108 0.00152 0.00043 3.06450 D60 3.09172 0.00001 -0.00133 0.00148 0.00016 3.09187 D61 -1.09761 0.00001 -0.00132 0.00143 0.00010 -1.09751 D62 0.99627 -0.00001 -0.00107 0.00116 0.00009 0.99636 D63 2.36709 -0.00002 -0.00063 -0.00211 -0.00275 2.36434 D64 -0.80035 -0.00000 -0.00221 0.00082 -0.00139 -0.80174 D65 -1.77625 -0.00003 -0.00055 -0.00250 -0.00305 -1.77929 D66 1.33951 -0.00001 -0.00213 0.00043 -0.00169 1.33781 D67 0.30407 -0.00001 -0.00049 -0.00229 -0.00278 0.30128 D68 -2.86337 0.00001 -0.00207 0.00064 -0.00143 -2.86480 D69 -0.01331 0.00002 0.00127 -0.00168 -0.00042 -0.01373 D70 -3.14075 0.00002 0.00074 -0.00099 -0.00026 -3.14101 D71 3.10476 0.00000 0.00022 -0.00034 -0.00012 3.10464 D72 -0.02268 -0.00000 -0.00031 0.00035 0.00004 -0.02264 D73 2.85640 0.00000 -0.00006 0.00072 0.00066 2.85706 D74 -0.28643 0.00000 -0.00005 0.00073 0.00067 -0.28576 D75 -0.30001 0.00001 0.00050 -0.00000 0.00049 -0.29952 D76 2.84035 0.00001 0.00050 0.00001 0.00050 2.84085 D77 3.12882 -0.00000 0.00002 -0.00003 -0.00001 3.12881 D78 -0.03157 0.00001 -0.00023 0.00034 0.00011 -0.03146 D79 -0.01154 -0.00000 0.00002 -0.00004 -0.00002 -0.01156 D80 3.11125 0.00000 -0.00023 0.00033 0.00010 3.11135 D81 -3.13223 -0.00000 0.00002 -0.00004 -0.00002 -3.13225 D82 0.00145 -0.00000 0.00008 -0.00010 -0.00002 0.00142 D83 0.00815 0.00000 0.00002 -0.00003 -0.00001 0.00814 D84 -3.14136 0.00000 0.00008 -0.00009 -0.00001 -3.14137 D85 0.00692 0.00001 -0.00003 0.00009 0.00006 0.00698 D86 3.13919 0.00000 -0.00014 0.00021 0.00006 3.13925 D87 -3.11607 -0.00000 0.00021 -0.00027 -0.00006 -3.11613 D88 0.01619 -0.00000 0.00011 -0.00016 -0.00005 0.01614 D89 3.13892 -0.00002 -0.00010 0.00000 -0.00010 3.13883 D90 0.00117 -0.00001 0.00001 -0.00009 -0.00008 0.00109 D91 0.00661 -0.00001 0.00000 -0.00010 -0.00010 0.00651 D92 -3.13115 -0.00000 0.00012 -0.00020 -0.00008 -3.13122 D93 3.14092 0.00001 0.00014 -0.00007 0.00007 3.14100 D94 0.00291 0.00001 0.00001 0.00005 0.00006 0.00297 D95 -0.00451 0.00001 0.00003 0.00002 0.00005 -0.00446 D96 3.14067 0.00000 -0.00011 0.00014 0.00003 3.14070 D97 -0.00021 -0.00000 -0.00005 0.00004 -0.00001 -0.00022 D98 -3.13384 -0.00000 -0.00010 0.00010 -0.00000 -3.13384 D99 3.13778 0.00000 0.00009 -0.00008 0.00001 3.13779 D100 0.00415 0.00000 0.00004 -0.00002 0.00002 0.00416 D101 -3.11072 -0.00000 -0.00010 -0.00007 -0.00017 -3.11090 D102 0.02596 -0.00000 -0.00028 0.00013 -0.00015 0.02581 D103 0.00011 0.00002 -0.00034 0.00066 0.00032 0.00043 D104 3.13679 0.00002 -0.00052 0.00086 0.00034 3.13713 D105 -0.01964 -0.00002 -0.00037 0.00046 0.00009 -0.01956 D106 3.10921 0.00001 0.00025 -0.00011 0.00014 3.10935 D107 -3.13003 -0.00004 -0.00013 -0.00029 -0.00041 -3.13045 D108 -0.00118 -0.00002 0.00049 -0.00085 -0.00036 -0.00154 D109 3.14040 -0.00000 0.00015 -0.00023 -0.00009 3.14031 D110 0.00107 -0.00001 0.00000 -0.00008 -0.00008 0.00099 D111 0.00374 -0.00001 0.00033 -0.00044 -0.00011 0.00362 D112 -3.13559 -0.00001 0.00018 -0.00029 -0.00010 -3.13570 D113 -3.14051 -0.00001 0.00006 -0.00019 -0.00013 -3.14064 D114 0.00041 0.00000 -0.00006 0.00007 0.00001 0.00042 D115 -0.00119 -0.00000 0.00021 -0.00034 -0.00014 -0.00133 D116 3.13973 0.00000 0.00008 -0.00008 0.00000 3.13973 D117 0.00013 0.00000 -0.00006 0.00017 0.00011 0.00023 D118 3.14048 0.00001 0.00002 0.00014 0.00016 3.14063 D119 -3.14078 -0.00000 0.00006 -0.00010 -0.00004 -3.14082 D120 -0.00043 0.00000 0.00014 -0.00013 0.00001 -0.00042 D121 3.13008 0.00003 0.00032 -0.00012 0.00020 3.13028 D122 0.00107 0.00001 -0.00029 0.00044 0.00015 0.00121 D123 -0.01030 0.00002 0.00024 -0.00009 0.00015 -0.01015 D124 -3.13931 -0.00000 -0.00037 0.00047 0.00010 -3.13921 Item Value Threshold Converged? Maximum Force 0.000622 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.017851 0.000006 NO RMS Displacement 0.002407 0.000004 NO Predicted change in Energy=-3.825662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968915 7.930281 6.659317 2 9 0 -2.010498 10.807526 2.891674 3 9 0 2.346757 9.527163 -0.059478 4 8 0 1.104460 8.406856 4.439420 5 7 0 1.139449 11.165101 5.059709 6 7 0 2.186912 10.891457 5.863086 7 7 0 2.711189 12.546924 4.418588 8 7 0 -0.483661 7.359926 6.491231 9 7 0 3.719634 4.243629 12.042509 10 6 0 3.102300 11.744482 5.443851 11 6 0 1.470712 12.148164 4.203392 12 6 0 -0.084059 10.391499 5.138254 13 6 0 -0.045962 9.171950 4.182128 14 6 0 -1.333048 8.310531 4.366206 15 6 0 -1.312210 7.084027 3.443905 16 6 0 -1.465509 7.859165 5.797708 17 6 0 -2.199729 7.238788 8.029834 18 6 0 -0.878022 7.008815 7.767533 19 6 0 2.942442 4.712551 11.323635 20 6 0 0.107217 6.425151 8.695905 21 6 0 -0.145521 6.370208 10.072817 22 6 0 0.778594 5.806468 10.938188 23 6 0 1.978602 5.295529 10.429404 24 6 0 2.247489 5.352861 9.057640 25 6 0 1.313781 5.915605 8.200237 26 6 0 0.059770 9.664585 2.743742 27 6 0 1.172789 9.351673 1.964465 28 6 0 1.263380 9.841759 0.670718 29 6 0 0.285448 10.642669 0.103616 30 6 0 -0.829892 10.960898 0.872147 31 6 0 -0.920361 10.470071 2.163787 32 1 0 4.082598 11.793735 5.896177 33 1 0 0.784831 12.535505 3.462298 34 1 0 0.972004 7.973744 5.302312 35 1 0 -2.196817 8.934334 4.122124 36 1 0 -2.757608 7.025622 8.929537 37 1 0 -1.062621 6.785679 10.476412 38 1 0 0.581720 5.767069 12.003460 39 1 0 3.179534 4.955688 8.671722 40 1 0 1.511346 5.957328 7.135378 41 1 0 1.962227 8.733214 2.371404 42 1 0 0.398832 11.004786 -0.911026 43 1 0 -1.628287 11.583533 0.486022 44 1 0 -0.929741 11.039866 4.903151 45 1 0 -0.171186 10.051089 6.171598 46 1 0 -0.424199 6.482024 3.647769 47 1 0 -2.200240 6.470580 3.610131 48 1 0 -1.295290 7.392902 2.396327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.836552 0.000000 3 F 8.714850 5.416115 0.000000 4 O 4.663416 4.226311 4.799841 0.000000 5 N 5.468223 3.840625 5.508766 2.827349 0.000000 6 N 5.998759 5.143402 6.079770 3.061335 1.348137 7 N 7.654923 5.258450 5.413395 4.440965 2.188798 8 N 2.555396 5.212868 7.457879 2.797877 4.377568 9 N 9.343813 12.635543 13.276243 9.054202 10.164824 10 C 7.272217 5.790699 5.981135 4.017461 2.082314 11 C 6.597908 3.954331 5.080272 3.766594 1.345148 12 C 4.085783 2.988540 5.802789 2.416558 1.449690 13 C 4.027637 2.863526 4.882879 1.405361 2.479516 14 C 2.842360 2.977947 5.882843 2.440509 3.839630 15 C 3.714794 3.828448 5.624113 2.929372 5.027586 16 C 1.734261 4.175510 7.184860 2.957981 4.273133 17 C 1.717011 6.258785 9.557414 5.017283 5.948756 18 C 2.539503 6.283845 8.831952 4.118385 5.355111 19 C 8.188638 11.522947 12.373786 8.026113 9.171857 20 C 3.984432 7.574895 9.554829 4.799929 6.062554 21 C 4.696527 8.645042 10.901432 6.119277 7.055027 22 C 6.071503 9.876032 11.715433 7.007296 7.962518 23 C 6.755250 10.154428 11.316312 6.806203 7.999356 24 C 6.293323 9.268385 10.027785 5.653437 7.140962 25 C 4.977433 7.947489 9.073769 4.515960 6.119684 26 C 5.245233 2.369432 3.620392 2.355544 2.963268 27 C 6.419946 3.621125 2.346346 2.650047 3.587502 28 C 7.578218 4.072300 1.343824 4.035754 4.585830 29 C 7.805456 3.615496 2.349457 4.946598 5.056195 30 C 6.873965 2.344322 3.607579 4.794819 4.632028 31 C 5.554898 1.353549 4.062763 3.679030 3.621083 32 H 8.076664 6.864800 6.604568 4.739451 3.123618 33 H 6.746824 3.335474 4.888010 4.254724 2.134358 34 H 4.168237 4.768314 5.749073 0.974532 3.204943 35 H 2.835772 2.248905 6.203331 3.358175 4.121415 36 H 2.452949 7.163572 10.635537 6.081491 6.877348 37 H 4.417498 8.637244 11.408093 6.615870 7.305418 38 H 6.770994 10.730818 12.758061 8.028476 8.812803 39 H 7.120492 9.725709 9.890690 5.841993 7.467624 40 H 4.918528 7.344170 8.075121 3.665233 5.618507 41 H 6.583848 4.511762 2.586002 2.262512 3.717260 42 H 8.837669 4.506030 2.588999 5.989526 6.018628 43 H 7.297473 2.556449 4.508570 5.760950 5.362281 44 H 4.112404 2.295225 6.136074 3.359429 2.078880 45 H 3.544430 3.835775 6.740983 2.707622 2.048191 46 H 4.200292 4.668833 5.540284 2.582342 5.135152 47 H 3.466860 4.400146 6.594234 3.918919 5.940819 48 H 4.611169 3.523712 4.883703 3.310760 5.220253 6 7 8 9 10 6 N 0.000000 7 N 2.258763 0.000000 8 N 4.471939 6.434894 0.000000 9 N 9.204789 11.317502 7.628610 0.000000 10 C 1.319600 1.359428 5.760248 10.009306 0.000000 11 C 2.201553 1.320645 5.655174 11.357424 2.088965 12 C 2.435703 3.602386 3.343750 9.996656 3.475174 13 C 3.281471 4.364429 2.967653 10.012675 4.256926 14 C 4.614320 5.857100 2.478071 10.049623 5.711887 15 C 5.709012 6.854268 3.169986 10.359696 6.723654 16 C 4.747552 6.428208 1.301629 8.885682 6.007144 17 C 6.105687 8.082977 2.308000 7.753154 7.422945 18 C 5.300533 7.400575 1.381212 6.860038 6.608253 19 C 8.280538 10.445600 6.488367 1.157884 9.167632 20 C 5.683124 7.908996 2.466482 5.385940 6.916767 21 C 6.603316 8.847763 3.731171 4.831299 7.801185 22 C 7.321007 9.574646 4.876674 3.508804 8.417088 23 C 7.225585 9.447186 5.082685 2.596111 8.228454 24 C 6.394130 8.572651 4.251346 3.508141 7.392090 25 C 5.566305 7.760671 2.870116 4.831841 6.691209 26 C 3.969919 4.259461 4.432882 11.368749 4.568758 27 C 4.312612 4.312658 5.215601 11.582121 4.642701 28 C 5.377310 4.843614 6.564298 12.910843 5.457543 29 C 6.070334 5.303715 7.222849 13.974209 6.137325 30 C 5.832272 5.256613 6.682887 13.805684 6.080840 31 C 4.849487 4.752431 5.347006 12.565321 5.344599 32 H 2.099720 2.152052 6.392454 9.742343 1.080745 33 H 3.229939 2.150692 6.129447 12.287730 3.150068 34 H 3.209910 4.971892 1.977185 8.178844 4.333205 35 H 5.106697 6.101411 3.320592 10.942559 6.142030 36 H 6.985419 8.985609 3.350811 7.706150 8.291934 37 H 6.978515 9.172286 4.067755 5.637787 8.201401 38 H 8.157217 10.393813 5.835829 3.488395 9.225577 39 H 6.641318 8.714090 4.894272 3.487254 7.517503 40 H 5.140112 7.227956 2.522352 5.647410 6.235668 41 H 4.111002 4.392754 4.984100 10.806254 4.450554 42 H 7.007044 6.010821 8.298024 14.984494 6.945527 43 H 6.629293 5.935002 7.430448 14.697852 6.854518 44 H 3.264510 3.970189 4.032733 10.898438 4.128704 45 H 2.522306 4.196466 2.728032 9.128673 3.756715 46 H 5.582888 6.870796 2.976496 9.625665 6.584495 47 H 6.623222 7.854788 3.469628 10.540836 7.700228 48 H 6.031918 6.834131 4.174694 11.318843 6.896553 11 12 13 14 15 11 C 0.000000 12 C 2.525301 0.000000 13 C 3.340449 1.550138 0.000000 14 C 4.755523 2.546853 1.559653 0.000000 15 C 5.828117 3.913891 2.551035 1.534727 0.000000 16 C 5.436795 2.959054 2.519646 1.506809 2.482887 17 C 7.226047 4.772514 4.814631 3.914325 4.673584 18 C 6.680760 4.357297 4.269263 3.670223 4.346025 19 C 10.399624 8.925755 8.934088 8.923626 9.263698 20 C 7.402342 5.331547 5.286072 4.937137 5.480182 21 C 8.393278 6.365883 6.523794 6.143328 6.768543 22 C 9.276508 7.443515 7.592807 7.343045 7.884662 23 C 9.272529 7.630187 7.625875 7.537880 7.926245 24 C 8.387087 6.795997 6.604239 6.601333 6.868945 25 C 7.405686 5.600298 5.347700 5.238432 5.557314 26 C 3.207725 2.506547 1.524081 2.530967 3.005302 27 C 3.594706 3.568451 2.536865 3.623750 3.675076 28 C 4.224012 4.698583 3.806970 4.768934 4.682874 29 C 4.525431 5.054424 4.348230 5.121335 5.135559 30 C 4.218954 4.368083 3.843287 4.414302 4.677254 31 C 3.562753 3.090797 2.554093 3.112005 3.641091 32 H 3.132586 4.461137 5.182348 6.618364 7.569607 33 H 1.081520 2.856669 3.538626 4.811743 5.840936 34 H 4.345355 2.643431 1.930483 2.510575 3.076184 35 H 4.877096 2.760362 2.164772 1.093070 2.160127 36 H 8.152028 5.731564 5.873469 4.950187 5.673160 37 H 8.632775 6.515786 6.807782 6.303406 7.043257 38 H 10.116804 8.304196 8.553387 8.274248 8.864949 39 H 8.638157 7.258408 6.952493 7.082079 7.213575 40 H 6.850156 5.118173 4.634727 4.614809 4.782143 41 H 3.906360 3.820033 2.739349 3.875143 3.819949 42 H 5.349160 6.099434 5.431146 6.173135 6.104542 43 H 4.872519 5.044685 4.688356 5.084834 5.393935 44 H 2.734988 1.091252 2.188617 2.810735 4.233715 45 H 3.311704 1.091454 2.178659 2.763857 4.188759 46 H 6.000379 4.197766 2.768449 2.164624 1.092031 47 H 6.786958 4.710307 3.502213 2.170044 1.092038 48 H 5.790402 4.239909 2.813346 2.173452 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430295 0.000000 18 C 2.224510 1.366967 0.000000 19 C 7.737382 6.608549 5.702161 0.000000 20 C 3.595749 2.535283 1.474190 4.228056 0.000000 21 C 4.715498 3.024563 2.501742 3.721275 1.400993 22 C 5.972780 4.402326 3.774000 2.455089 2.421022 23 C 6.315595 5.195444 4.263943 1.438228 2.789829 24 C 5.540312 4.938709 3.765020 2.455136 2.421036 25 C 4.156203 3.758272 2.487237 3.722296 1.400400 26 C 3.861700 6.239599 5.759431 10.317316 6.776757 27 C 4.886916 7.254438 6.585622 10.594678 7.417025 28 C 6.137062 8.539624 7.935739 11.942054 8.798497 29 C 6.575441 8.977051 8.561202 12.965907 9.573226 30 C 5.855417 8.183095 7.947806 12.747782 9.091885 31 C 4.507704 6.818246 6.586657 11.487955 7.751507 32 H 6.802355 8.047836 7.141791 8.994466 7.243191 33 H 5.690899 7.604289 7.200308 11.298430 8.073800 34 H 2.489983 4.247285 3.229706 7.125612 3.829161 35 H 2.120938 4.259704 4.328492 9.802917 5.702986 36 H 3.488935 1.079877 2.209836 6.600952 2.936388 37 H 4.817153 2.735702 2.724315 4.588701 2.160719 38 H 6.861441 5.068739 4.649286 2.673421 3.405605 39 H 6.185997 5.878864 4.636449 2.673569 3.405736 40 H 3.777302 4.026695 2.685950 4.597717 2.150740 41 H 4.924722 7.181436 6.337095 9.862504 6.983375 42 H 7.640537 10.043617 9.639270 13.991037 10.646653 43 H 6.489332 8.724246 8.631995 13.621888 9.850029 44 H 3.347258 5.083031 4.945374 9.810776 6.062661 45 H 2.572857 3.934090 3.507428 8.046002 4.426857 46 H 2.757368 4.788287 4.178029 8.566460 5.076349 47 H 2.693230 4.485969 4.395674 9.435888 5.584937 48 H 3.437407 5.707728 5.401064 10.239115 6.525968 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407070 1.399978 0.000000 24 C 2.791429 2.428965 1.399045 0.000000 25 C 2.417185 2.791901 2.407419 1.386949 0.000000 26 C 8.038060 9.085743 9.046545 7.952508 6.738008 27 C 8.739133 9.656686 9.421085 8.213319 7.121187 28 C 10.121073 11.042623 10.789426 9.563426 8.491813 29 C 10.854705 11.875183 11.750769 10.583298 9.431748 30 C 10.305102 11.422809 11.459722 10.388582 9.151570 31 C 8.942148 10.080960 10.173510 9.151301 7.885004 32 H 8.045865 8.496215 8.197782 7.405898 6.894016 33 H 9.087101 10.058276 10.118445 9.221583 8.157876 34 H 5.155377 6.041324 5.871384 4.753775 3.570815 35 H 6.796565 8.068169 8.393855 7.545734 6.169930 36 H 2.925689 4.245673 5.260656 5.278781 4.282549 37 H 1.084702 2.135923 3.387004 3.875914 3.403717 38 H 2.149427 1.084027 2.156683 3.409430 3.875884 39 H 3.875555 3.409576 2.155731 1.084153 2.150528 40 H 3.397680 3.875700 3.392185 2.145315 1.083835 41 H 8.326954 9.129985 8.760669 7.497593 6.506512 42 H 11.934003 12.944907 12.794399 11.607587 10.476260 43 H 11.012901 12.182583 12.305263 11.283419 10.014504 44 H 7.010431 8.168753 8.485007 7.726356 6.493244 45 H 5.363679 6.452850 6.735418 6.021010 4.839704 46 H 6.432061 7.419792 7.291900 6.138373 4.905749 47 H 6.782201 7.938194 8.083684 7.120880 5.807359 48 H 7.829200 8.932030 8.924554 7.815762 6.532613 26 27 28 29 30 26 C 0.000000 27 C 1.394274 0.000000 28 C 2.403642 1.386424 0.000000 29 C 2.824507 2.432448 1.385429 0.000000 30 C 2.444339 2.791684 2.382191 1.391364 0.000000 31 C 1.394923 2.381559 2.718963 2.393339 1.384713 32 H 5.536631 5.467085 6.250090 7.021187 7.075808 33 H 3.047002 3.539887 3.908733 3.887538 3.434472 34 H 3.199593 3.616659 5.002603 5.883957 5.638819 35 H 2.743244 4.022923 4.970773 5.022793 4.066669 36 H 7.291489 8.328911 9.607656 10.011997 9.171915 37 H 8.327188 9.167041 10.530980 11.148478 10.475139 38 H 10.060092 10.676150 12.062288 12.863340 12.364249 39 H 8.188260 8.266741 9.568772 10.683161 10.628802 40 H 5.927673 6.194719 7.546000 8.538203 8.351358 41 H 2.150682 1.082268 2.146996 3.405946 3.873794 42 H 3.907484 3.405912 2.145225 1.083275 2.165963 43 H 3.410160 3.874664 3.380773 2.166527 1.083606 44 H 2.744736 3.988296 4.915153 4.966889 4.033014 45 H 3.457300 4.471624 5.688715 6.113827 5.417179 46 H 3.343679 3.690362 4.795683 5.511405 5.284788 47 H 4.007486 4.731410 5.657001 5.990043 5.434829 48 H 2.667850 3.180362 3.939723 4.279747 3.907725 31 32 33 34 35 31 C 0.000000 32 H 6.380629 0.000000 33 H 2.976546 4.165244 0.000000 34 H 4.434302 4.961935 4.922433 0.000000 35 H 2.796947 7.124219 4.721656 3.515253 0.000000 36 H 7.811215 8.872688 8.532197 5.288261 5.202777 37 H 9.093664 8.516599 9.255884 5.685289 6.802947 38 H 11.008798 9.266917 10.899745 7.065913 8.936850 39 H 9.464184 7.434921 9.504017 5.033366 8.089105 40 H 7.141062 6.496969 7.569132 2.777941 5.629630 41 H 3.371808 5.127064 4.127194 3.185523 4.516981 42 H 3.388313 7.780141 4.649522 6.936952 6.029657 43 H 2.134444 7.869446 3.948114 6.556580 4.534614 44 H 2.798011 5.165072 2.693094 3.630023 2.578516 45 H 4.098702 4.605144 3.798237 2.525451 3.090415 46 H 4.284029 7.319893 6.175823 2.629092 3.062844 47 H 4.441389 8.546113 6.761348 3.896936 2.516392 48 H 3.108636 7.780614 5.648855 3.731320 2.483372 36 37 38 39 40 36 H 0.000000 37 H 2.307244 0.000000 38 H 4.709996 2.464406 0.000000 39 H 6.292913 4.960006 4.302029 0.000000 40 H 4.752286 4.298137 4.959700 2.479211 0.000000 41 H 8.258439 8.867568 10.172527 7.446177 5.532114 42 H 11.074003 12.231536 13.937398 11.668460 9.563427 43 H 9.661411 11.097175 13.090713 11.577960 9.258802 44 H 5.972188 7.012632 8.972251 8.252605 6.064152 45 H 4.842443 5.476220 7.275322 6.590983 4.529753 46 H 5.799774 6.865141 8.446337 6.368415 4.023066 47 H 5.377249 6.967013 8.870298 7.540330 5.144576 48 H 6.704931 8.106210 9.922878 8.083604 5.691808 41 42 43 44 45 41 H 0.000000 42 H 4.287026 0.000000 43 H 4.956892 2.529012 0.000000 44 H 4.482618 5.964142 4.504950 0.000000 45 H 4.552990 7.169242 6.066078 1.778214 0.000000 46 H 3.520226 6.474208 6.121427 4.754522 4.378579 47 H 4.896947 6.910504 6.019093 4.915734 4.847496 48 H 3.522566 5.182117 4.617526 4.440511 4.752077 46 47 48 46 H 0.000000 47 H 1.776477 0.000000 48 H 1.776121 1.772832 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356482 0.0723402 0.0650602 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8025241995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.002280 0.001073 -0.001209 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3229 384. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275564 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 -0.000032238 -0.000080496 -0.000019007 2 9 0.000042953 -0.000030172 -0.000022497 3 9 0.000063360 -0.000019753 -0.000028695 4 8 0.000028855 -0.000057133 0.000081965 5 7 0.000134234 0.000096287 -0.000059022 6 7 -0.000042844 -0.000039400 0.000097402 7 7 0.000044637 0.000100827 -0.000067430 8 7 0.000075724 -0.000072824 -0.000044984 9 7 0.000014887 -0.000070346 0.000099141 10 6 -0.000113128 -0.000076582 -0.000017481 11 6 0.000013731 -0.000020695 -0.000020927 12 6 -0.000076019 -0.000028174 0.000033485 13 6 0.000019189 0.000071551 -0.000062114 14 6 -0.000128506 -0.000060338 -0.000019602 15 6 0.000055033 0.000006423 -0.000008613 16 6 -0.000014199 0.000136157 0.000028329 17 6 0.000009838 0.000102366 0.000006904 18 6 -0.000018311 -0.000036075 -0.000035572 19 6 0.000016205 0.000120886 -0.000174225 20 6 -0.000022315 -0.000007536 -0.000006847 21 6 -0.000039460 0.000027740 0.000036058 22 6 -0.000001161 -0.000014341 0.000062560 23 6 -0.000058168 -0.000024439 0.000044561 24 6 0.000087735 -0.000042268 -0.000014020 25 6 0.000031735 -0.000000370 -0.000017267 26 6 -0.000026482 0.000038963 0.000047381 27 6 0.000001692 0.000028167 -0.000033606 28 6 -0.000021198 0.000005623 0.000045302 29 6 -0.000053204 0.000001044 0.000027933 30 6 -0.000003111 0.000017515 -0.000039284 31 6 -0.000002167 0.000004557 0.000043103 32 1 -0.000011909 -0.000001374 -0.000001732 33 1 -0.000020877 -0.000001169 0.000025956 34 1 0.000032288 -0.000008270 0.000001005 35 1 -0.000003860 -0.000061647 0.000011059 36 1 -0.000001078 0.000007021 0.000004676 37 1 0.000012511 -0.000016907 -0.000001966 38 1 -0.000015677 0.000004456 -0.000010124 39 1 -0.000006319 0.000003768 -0.000011483 40 1 0.000000611 -0.000001822 0.000011650 41 1 0.000007870 -0.000014243 -0.000009289 42 1 -0.000002321 0.000007232 -0.000009520 43 1 0.000011760 0.000000189 -0.000004696 44 1 0.000021959 -0.000018239 0.000048239 45 1 -0.000000043 0.000010785 -0.000018245 46 1 -0.000014801 -0.000019193 -0.000006132 47 1 0.000006807 0.000021227 -0.000000478 48 1 -0.000004215 0.000011022 0.000008146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174225 RMS 0.000046347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120225 RMS 0.000029019 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= -3.31D-06 DEPred=-3.83D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 3.5676D-01 3.4869D-02 Trust test= 8.65D-01 RLast= 1.16D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00285 0.00314 0.00759 0.00945 Eigenvalues --- 0.01083 0.01105 0.01257 0.01500 0.01589 Eigenvalues --- 0.01727 0.01736 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 0.02551 Eigenvalues --- 0.02947 0.03824 0.04476 0.04706 0.04991 Eigenvalues --- 0.05443 0.05525 0.05618 0.05662 0.05860 Eigenvalues --- 0.07024 0.07872 0.08410 0.09435 0.12686 Eigenvalues --- 0.15628 0.15965 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16048 0.16076 0.16386 0.17500 Eigenvalues --- 0.18600 0.19236 0.20540 0.22031 0.22215 Eigenvalues --- 0.22531 0.23002 0.23393 0.23529 0.23707 Eigenvalues --- 0.24014 0.24461 0.24628 0.24857 0.24994 Eigenvalues --- 0.25001 0.25012 0.25182 0.25627 0.26053 Eigenvalues --- 0.26338 0.28310 0.29033 0.29382 0.30383 Eigenvalues --- 0.30806 0.33053 0.34128 0.34511 0.34542 Eigenvalues --- 0.34597 0.34640 0.34771 0.35000 0.35357 Eigenvalues --- 0.35414 0.35493 0.35516 0.35545 0.35564 Eigenvalues --- 0.35602 0.35747 0.35803 0.36053 0.36641 Eigenvalues --- 0.38523 0.38875 0.39866 0.41927 0.42546 Eigenvalues --- 0.43060 0.43295 0.45442 0.45792 0.46478 Eigenvalues --- 0.46731 0.46857 0.47000 0.47087 0.47357 Eigenvalues --- 0.47860 0.48164 0.48309 0.50281 0.52670 Eigenvalues --- 0.52851 0.53835 0.54176 0.56381 0.59997 Eigenvalues --- 0.64485 0.65729 1.29822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.49234514D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24687 0.09491 0.12034 -0.35248 -0.18950 RFO-DIIS coefs: 0.03891 0.02013 0.03031 -0.00949 Iteration 1 RMS(Cart)= 0.00479880 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27728 -0.00000 -0.00007 -0.00003 -0.00011 3.27717 R2 3.24468 -0.00002 -0.00001 -0.00002 -0.00003 3.24465 R3 2.55784 -0.00005 0.00009 -0.00008 0.00001 2.55784 R4 2.53946 0.00007 -0.00021 0.00013 -0.00008 2.53938 R5 2.65575 0.00010 -0.00038 0.00031 -0.00007 2.65568 R6 1.84160 0.00000 -0.00005 0.00003 -0.00002 1.84158 R7 2.54761 -0.00006 0.00022 -0.00036 -0.00014 2.54747 R8 2.54196 0.00000 -0.00006 0.00018 0.00012 2.54208 R9 2.73952 0.00005 -0.00005 0.00008 0.00002 2.73954 R10 2.49368 -0.00002 0.00006 -0.00006 -0.00000 2.49368 R11 2.56895 0.00007 -0.00006 0.00014 0.00009 2.56903 R12 2.49566 -0.00001 0.00022 -0.00031 -0.00008 2.49557 R13 2.45972 0.00005 0.00004 0.00005 0.00009 2.45982 R14 2.61011 0.00001 0.00004 -0.00005 -0.00001 2.61010 R15 2.18808 0.00010 -0.00001 0.00006 0.00005 2.18814 R16 2.04231 -0.00001 0.00011 -0.00012 -0.00002 2.04229 R17 2.04378 -0.00001 0.00002 -0.00003 -0.00001 2.04377 R18 2.92934 0.00002 0.00019 -0.00003 0.00016 2.92950 R19 2.06217 -0.00004 -0.00002 -0.00006 -0.00008 2.06209 R20 2.06255 -0.00002 0.00003 -0.00004 -0.00001 2.06253 R21 2.94732 0.00008 0.00018 0.00014 0.00032 2.94764 R22 2.88010 -0.00000 0.00028 -0.00014 0.00014 2.88024 R23 2.90021 -0.00002 0.00000 -0.00002 -0.00001 2.90020 R24 2.84746 -0.00005 0.00020 -0.00031 -0.00012 2.84734 R25 2.06560 -0.00003 -0.00005 -0.00007 -0.00012 2.06548 R26 2.06364 -0.00000 0.00002 -0.00001 0.00001 2.06365 R27 2.06365 -0.00002 -0.00007 -0.00001 -0.00008 2.06357 R28 2.06414 -0.00001 0.00006 -0.00005 0.00001 2.06415 R29 2.58319 0.00002 -0.00001 0.00006 0.00006 2.58325 R30 2.04067 0.00000 0.00004 -0.00002 0.00002 2.04069 R31 2.78582 0.00003 -0.00007 0.00010 0.00004 2.78585 R32 2.71786 -0.00005 -0.00009 -0.00005 -0.00014 2.71771 R33 2.64749 0.00005 0.00012 0.00003 0.00015 2.64764 R34 2.64637 0.00005 0.00016 -0.00000 0.00016 2.64653 R35 2.61893 0.00002 -0.00015 0.00010 -0.00006 2.61888 R36 2.04979 -0.00002 0.00001 -0.00004 -0.00003 2.04976 R37 2.64557 0.00004 0.00020 -0.00003 0.00017 2.64575 R38 2.04851 -0.00001 0.00005 -0.00003 0.00001 2.04853 R39 2.64381 0.00002 0.00009 -0.00001 0.00008 2.64389 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 2.04812 R43 2.63480 0.00003 -0.00000 0.00001 0.00001 2.63480 R44 2.63602 -0.00003 0.00002 -0.00003 -0.00001 2.63601 R45 2.61996 -0.00001 0.00015 -0.00008 0.00007 2.62003 R46 2.04519 0.00001 -0.00003 0.00005 0.00002 2.04521 R47 2.61808 0.00003 0.00004 0.00003 0.00007 2.61815 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 2.61673 0.00003 -0.00007 0.00005 -0.00001 2.61672 R51 2.04772 -0.00001 0.00001 -0.00002 -0.00001 2.04771 A1 1.56249 -0.00002 0.00027 -0.00026 0.00001 1.56250 A2 1.86795 0.00006 -0.00055 0.00082 0.00027 1.86821 A3 1.91384 0.00008 -0.00061 0.00075 0.00014 1.91398 A4 2.11197 -0.00009 0.00077 -0.00078 -0.00001 2.11197 A5 2.25534 0.00001 -0.00006 -0.00001 -0.00007 2.25527 A6 1.79101 -0.00008 0.00119 -0.00136 -0.00016 1.79085 A7 1.78739 -0.00009 0.00095 -0.00106 -0.00011 1.78728 A8 1.95462 -0.00005 0.00002 -0.00018 -0.00016 1.95446 A9 2.00601 0.00009 -0.00134 0.00150 0.00016 2.00617 A10 2.12434 -0.00005 0.00065 -0.00080 -0.00015 2.12419 A11 2.15282 -0.00004 0.00068 -0.00070 -0.00002 2.15280 A12 1.92650 0.00000 -0.00019 0.00016 -0.00003 1.92647 A13 2.14335 -0.00002 -0.00012 0.00001 -0.00010 2.14325 A14 2.21330 0.00002 0.00031 -0.00017 0.00014 2.21344 A15 1.94515 -0.00009 -0.00008 -0.00014 -0.00022 1.94493 A16 1.90215 0.00002 0.00010 0.00006 0.00016 1.90231 A17 1.85991 0.00003 0.00038 -0.00021 0.00017 1.86008 A18 1.93221 0.00004 -0.00014 0.00039 0.00025 1.93246 A19 1.91830 0.00002 -0.00004 -0.00012 -0.00015 1.91814 A20 1.90437 -0.00003 -0.00021 -0.00000 -0.00021 1.90415 A21 1.91293 -0.00001 0.00011 -0.00032 -0.00021 1.91272 A22 1.93183 -0.00002 0.00022 -0.00016 0.00006 1.93189 A23 1.86708 0.00003 0.00005 0.00014 0.00018 1.86726 A24 1.91925 0.00003 0.00003 0.00006 0.00009 1.91934 A25 1.90660 -0.00004 -0.00004 0.00004 0.00000 1.90660 A26 1.92534 0.00001 -0.00036 0.00024 -0.00012 1.92522 A27 1.93827 0.00001 -0.00030 0.00015 -0.00015 1.93812 A28 1.92849 -0.00008 0.00044 -0.00098 -0.00054 1.92796 A29 1.88659 0.00004 -0.00029 0.00053 0.00024 1.88682 A30 1.90998 0.00006 0.00016 0.00019 0.00036 1.91034 A31 1.90987 -0.00003 -0.00011 0.00010 -0.00001 1.90986 A32 1.88980 0.00000 0.00010 0.00001 0.00011 1.88991 A33 1.91709 0.00004 -0.00028 0.00036 0.00008 1.91717 A34 1.92454 -0.00003 0.00009 -0.00018 -0.00010 1.92444 A35 1.92898 -0.00002 0.00015 -0.00016 -0.00001 1.92897 A36 1.89988 -0.00001 -0.00000 -0.00004 -0.00004 1.89984 A37 1.89899 0.00000 -0.00005 0.00009 0.00004 1.89902 A38 1.89381 0.00001 0.00010 -0.00006 0.00004 1.89385 A39 1.98770 0.00004 -0.00020 0.00031 0.00011 1.98781 A40 2.13638 0.00001 0.00057 -0.00000 0.00057 2.13695 A41 2.15888 -0.00005 -0.00037 -0.00029 -0.00066 2.15822 A42 1.92595 0.00002 -0.00028 0.00024 -0.00005 1.92591 A43 2.10958 -0.00001 0.00010 -0.00014 -0.00003 2.10954 A44 2.24743 -0.00001 0.00016 -0.00010 0.00006 2.24749 A45 1.99392 0.00001 0.00020 -0.00009 0.00010 1.99402 A46 2.08489 0.00000 -0.00010 0.00005 -0.00006 2.08483 A47 2.20429 -0.00001 -0.00009 0.00005 -0.00004 2.20425 A48 2.11051 0.00000 -0.00008 0.00007 -0.00001 2.11050 A49 2.09091 -0.00001 -0.00005 -0.00002 -0.00008 2.09084 A50 2.08177 0.00001 0.00014 -0.00005 0.00008 2.08185 A51 2.10522 -0.00001 -0.00008 0.00002 -0.00006 2.10516 A52 2.09808 0.00001 0.00010 -0.00001 0.00009 2.09817 A53 2.07973 -0.00000 -0.00002 -0.00001 -0.00003 2.07970 A54 2.08644 -0.00002 -0.00004 -0.00003 -0.00007 2.08637 A55 2.10284 -0.00001 -0.00003 -0.00002 -0.00005 2.10279 A56 2.09387 0.00003 0.00007 0.00006 0.00012 2.09399 A57 2.09025 0.00001 -0.00006 0.00001 -0.00005 2.09020 A58 2.09145 -0.00005 -0.00003 -0.00008 -0.00011 2.09134 A59 2.10148 0.00005 0.00009 0.00007 0.00016 2.10164 A60 2.08677 -0.00004 -0.00003 -0.00008 -0.00011 2.08666 A61 2.09351 0.00003 0.00007 0.00007 0.00014 2.09365 A62 2.10290 0.00000 -0.00003 0.00001 -0.00002 2.10287 A63 2.10465 0.00001 -0.00008 0.00007 -0.00000 2.10464 A64 2.08380 -0.00000 0.00014 -0.00010 0.00004 2.08384 A65 2.09471 -0.00001 -0.00006 0.00003 -0.00004 2.09468 A66 2.10636 0.00003 0.00013 -0.00007 0.00007 2.10642 A67 2.12974 -0.00001 -0.00005 0.00006 0.00001 2.12974 A68 2.04668 -0.00002 -0.00007 0.00000 -0.00007 2.04661 A69 2.08792 0.00001 0.00007 0.00001 0.00008 2.08799 A70 2.09484 0.00001 -0.00017 0.00008 -0.00009 2.09475 A71 2.10042 -0.00002 0.00010 -0.00009 0.00001 2.10043 A72 2.06800 -0.00001 0.00009 -0.00006 0.00003 2.06804 A73 2.07371 0.00002 0.00003 0.00006 0.00009 2.07380 A74 2.14147 -0.00001 -0.00012 0.00000 -0.00012 2.14135 A75 2.06231 0.00001 0.00007 0.00002 0.00009 2.06239 A76 2.09759 -0.00000 -0.00011 0.00003 -0.00008 2.09751 A77 2.12329 -0.00001 0.00004 -0.00005 -0.00001 2.12328 A78 2.07891 -0.00001 -0.00002 -0.00004 -0.00006 2.07886 A79 2.12377 -0.00001 0.00006 -0.00004 0.00002 2.12379 A80 2.08050 0.00002 -0.00004 0.00008 0.00004 2.08053 A81 2.07863 -0.00003 -0.00006 -0.00000 -0.00006 2.07857 A82 2.05541 0.00001 -0.00001 -0.00001 -0.00002 2.05539 A83 2.14908 0.00002 0.00007 0.00001 0.00008 2.14916 A84 3.14286 -0.00012 0.00069 -0.00233 -0.00164 3.14123 A85 3.14075 0.00008 0.00043 0.00293 0.00336 3.14411 D1 -0.00119 0.00005 0.00116 -0.00018 0.00098 -0.00021 D2 3.11812 0.00004 0.00137 0.00037 0.00174 3.11987 D3 0.00831 -0.00006 -0.00098 -0.00010 -0.00108 0.00723 D4 -3.11219 -0.00002 -0.00026 0.00006 -0.00021 -3.11240 D5 1.23353 0.00001 0.00302 -0.00013 0.00289 1.23642 D6 -0.88635 -0.00000 0.00277 0.00011 0.00288 -0.88347 D7 -2.98451 -0.00002 0.00305 -0.00017 0.00288 -2.98163 D8 0.00637 -0.00002 -0.00055 0.00023 -0.00032 0.00605 D9 3.08563 -0.00002 0.00089 -0.00025 0.00064 3.08627 D10 -0.00751 0.00001 0.00046 -0.00021 0.00025 -0.00726 D11 -3.14083 0.00001 -0.00020 0.00027 0.00007 -3.14076 D12 -3.08013 0.00001 -0.00117 0.00036 -0.00081 -3.08094 D13 0.06973 0.00002 -0.00183 0.00084 -0.00099 0.06874 D14 -1.57130 -0.00000 -0.00113 0.00052 -0.00061 -1.57192 D15 2.57429 -0.00001 -0.00097 0.00008 -0.00089 2.57340 D16 0.52147 -0.00001 -0.00098 0.00017 -0.00082 0.52065 D17 1.49450 -0.00001 0.00061 -0.00005 0.00056 1.49505 D18 -0.64309 -0.00001 0.00077 -0.00049 0.00027 -0.64282 D19 -2.69592 -0.00001 0.00075 -0.00041 0.00035 -2.69557 D20 -0.00339 0.00002 0.00049 -0.00019 0.00029 -0.00310 D21 3.13158 0.00001 -0.00003 0.00019 0.00016 3.13175 D22 -0.00091 -0.00001 -0.00023 0.00008 -0.00015 -0.00106 D23 -3.13576 0.00000 0.00030 -0.00031 -0.00002 -3.13578 D24 0.00499 0.00000 -0.00014 0.00008 -0.00007 0.00493 D25 3.13790 -0.00000 0.00055 -0.00043 0.00012 3.13802 D26 -0.00629 -0.00004 -0.00099 0.00040 -0.00059 -0.00688 D27 -3.12527 -0.00002 -0.00123 -0.00016 -0.00138 -3.12665 D28 0.01308 -0.00001 0.00022 -0.00049 -0.00028 0.01280 D29 3.14143 0.00000 0.00030 -0.00030 0.00000 3.14143 D30 0.94564 0.00002 0.00213 -0.00012 0.00201 0.94765 D31 3.07307 0.00000 0.00249 -0.00049 0.00200 3.07508 D32 -1.09480 0.00001 0.00204 -0.00013 0.00191 -1.09289 D33 3.06585 0.00001 0.00210 0.00013 0.00224 3.06808 D34 -1.08991 -0.00001 0.00246 -0.00024 0.00223 -1.08768 D35 1.02541 0.00000 0.00201 0.00012 0.00214 1.02755 D36 -1.11228 0.00002 0.00173 0.00031 0.00204 -1.11025 D37 1.01515 0.00000 0.00209 -0.00006 0.00203 1.01718 D38 3.13046 0.00001 0.00164 0.00030 0.00194 3.13240 D39 -1.01173 -0.00003 0.00084 0.00011 0.00095 -1.01078 D40 1.11120 0.00000 0.00115 -0.00021 0.00094 1.11214 D41 -3.10696 -0.00002 0.00134 -0.00044 0.00091 -3.10605 D42 -3.12788 -0.00002 0.00055 0.00057 0.00112 -3.12676 D43 -1.00495 0.00001 0.00086 0.00025 0.00111 -1.00384 D44 1.06007 -0.00001 0.00105 0.00003 0.00108 1.06115 D45 1.05126 0.00000 0.00081 0.00033 0.00114 1.05241 D46 -3.10899 0.00003 0.00112 0.00001 0.00113 -3.10786 D47 -1.04397 0.00001 0.00131 -0.00022 0.00109 -1.04287 D48 -0.02150 0.00001 0.00132 -0.00001 0.00131 -0.02019 D49 -3.13136 0.00001 0.00082 0.00014 0.00095 -3.13040 D50 2.04776 -0.00001 0.00145 -0.00029 0.00116 2.04892 D51 -1.06209 -0.00001 0.00094 -0.00014 0.00080 -1.06129 D52 -2.12381 0.00001 0.00123 -0.00004 0.00120 -2.12262 D53 1.04952 0.00001 0.00073 0.00011 0.00084 1.05036 D54 1.01053 -0.00002 -0.00052 0.00063 0.00011 1.01064 D55 3.10434 -0.00002 -0.00065 0.00069 0.00005 3.10439 D56 -1.08497 -0.00004 -0.00037 0.00039 0.00002 -1.08495 D57 -1.12318 0.00003 -0.00099 0.00163 0.00064 -1.12254 D58 0.97063 0.00004 -0.00112 0.00169 0.00058 0.97121 D59 3.06450 0.00002 -0.00084 0.00139 0.00055 3.06505 D60 3.09187 0.00001 -0.00114 0.00144 0.00030 3.09217 D61 -1.09751 0.00001 -0.00126 0.00151 0.00024 -1.09726 D62 0.99636 -0.00000 -0.00099 0.00120 0.00022 0.99658 D63 2.36434 -0.00001 -0.00541 -0.00062 -0.00603 2.35831 D64 -0.80174 -0.00002 -0.00517 -0.00001 -0.00518 -0.80691 D65 -1.77929 -0.00001 -0.00538 -0.00095 -0.00633 -1.78562 D66 1.33781 -0.00002 -0.00514 -0.00033 -0.00547 1.33234 D67 0.30128 -0.00001 -0.00536 -0.00071 -0.00607 0.29521 D68 -2.86480 -0.00002 -0.00512 -0.00010 -0.00522 -2.87002 D69 -0.01373 0.00005 0.00065 0.00035 0.00100 -0.01272 D70 -3.14101 0.00004 0.00056 0.00014 0.00070 -3.14031 D71 3.10464 0.00001 -0.00014 0.00018 0.00004 3.10468 D72 -0.02264 -0.00001 -0.00023 -0.00003 -0.00026 -0.02290 D73 2.85706 -0.00000 0.00082 0.00023 0.00104 2.85810 D74 -0.28576 -0.00000 0.00077 0.00033 0.00110 -0.28466 D75 -0.29952 0.00001 0.00091 0.00045 0.00136 -0.29816 D76 2.84085 0.00001 0.00086 0.00055 0.00141 2.84226 D77 3.12881 0.00000 -0.00012 0.00013 0.00001 3.12883 D78 -0.03146 0.00001 -0.00002 0.00021 0.00019 -0.03127 D79 -0.01156 -0.00000 -0.00007 0.00003 -0.00004 -0.01160 D80 3.11135 0.00000 0.00003 0.00011 0.00014 3.11149 D81 -3.13225 -0.00000 0.00005 -0.00012 -0.00007 -3.13232 D82 0.00142 -0.00000 -0.00001 -0.00006 -0.00007 0.00135 D83 0.00814 -0.00000 0.00000 -0.00002 -0.00002 0.00812 D84 -3.14137 -0.00000 -0.00006 0.00004 -0.00002 -3.14139 D85 0.00698 0.00000 0.00006 0.00004 0.00010 0.00708 D86 3.13925 0.00000 0.00013 -0.00003 0.00010 3.13935 D87 -3.11613 -0.00000 -0.00004 -0.00004 -0.00008 -3.11620 D88 0.01614 -0.00000 0.00003 -0.00011 -0.00007 0.01606 D89 3.13883 -0.00001 0.00012 -0.00025 -0.00013 3.13870 D90 0.00109 -0.00000 0.00001 -0.00012 -0.00011 0.00098 D91 0.00651 -0.00000 0.00005 -0.00018 -0.00013 0.00638 D92 -3.13122 -0.00000 -0.00006 -0.00005 -0.00011 -3.13133 D93 3.14100 0.00001 -0.00018 0.00026 0.00008 3.14107 D94 0.00297 0.00000 -0.00009 0.00014 0.00006 0.00302 D95 -0.00446 0.00000 -0.00008 0.00014 0.00006 -0.00440 D96 3.14070 0.00000 0.00002 0.00002 0.00004 3.14074 D97 -0.00022 -0.00000 0.00007 -0.00007 0.00000 -0.00022 D98 -3.13384 -0.00000 0.00013 -0.00012 0.00001 -3.13384 D99 3.13779 0.00000 -0.00002 0.00005 0.00003 3.13782 D100 0.00416 0.00000 0.00003 -0.00000 0.00003 0.00419 D101 -3.11090 -0.00000 -0.00033 0.00010 -0.00023 -3.11113 D102 0.02581 0.00001 -0.00035 0.00029 -0.00006 0.02575 D103 0.00043 -0.00000 0.00015 -0.00005 0.00011 0.00053 D104 3.13713 0.00001 0.00013 0.00015 0.00028 3.13742 D105 -0.01956 -0.00000 0.00046 -0.00019 0.00027 -0.01929 D106 3.10935 0.00000 0.00017 -0.00002 0.00015 3.10950 D107 -3.13045 -0.00001 -0.00004 -0.00004 -0.00008 -3.13052 D108 -0.00154 0.00000 -0.00032 0.00013 -0.00020 -0.00173 D109 3.14031 0.00000 -0.00012 0.00015 0.00003 3.14034 D110 0.00099 -0.00000 0.00017 -0.00015 0.00002 0.00101 D111 0.00362 -0.00000 -0.00010 -0.00005 -0.00015 0.00348 D112 -3.13570 -0.00001 0.00019 -0.00035 -0.00016 -3.13585 D113 -3.14064 0.00000 -0.00004 -0.00004 -0.00007 -3.14071 D114 0.00042 -0.00000 0.00014 -0.00019 -0.00005 0.00037 D115 -0.00133 0.00000 -0.00032 0.00026 -0.00006 -0.00139 D116 3.13973 0.00000 -0.00014 0.00010 -0.00004 3.13969 D117 0.00023 -0.00000 0.00015 -0.00017 -0.00002 0.00021 D118 3.14063 -0.00000 0.00019 -0.00019 0.00000 3.14063 D119 -3.14082 -0.00000 -0.00003 -0.00001 -0.00004 -3.14086 D120 -0.00042 0.00000 0.00001 -0.00003 -0.00002 -0.00044 D121 3.13028 0.00001 -0.00011 0.00015 0.00004 3.13032 D122 0.00121 0.00000 0.00017 -0.00002 0.00016 0.00137 D123 -0.01015 0.00001 -0.00015 0.00016 0.00002 -0.01013 D124 -3.13921 -0.00000 0.00014 -0.00000 0.00013 -3.13908 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.023217 0.000006 NO RMS Displacement 0.004801 0.000004 NO Predicted change in Energy=-1.179682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966293 7.937885 6.661960 2 9 0 -2.009577 10.806973 2.891450 3 9 0 2.348119 9.526166 -0.058851 4 8 0 1.105997 8.408388 4.441154 5 7 0 1.136829 11.168016 5.058338 6 7 0 2.185423 10.897354 5.861124 7 7 0 2.704385 12.553835 4.415630 8 7 0 -0.483442 7.357706 6.490832 9 7 0 3.714469 4.232418 12.041326 10 6 0 3.098275 11.752549 5.440793 11 6 0 1.464810 12.151836 4.201529 12 6 0 -0.084987 10.391891 5.138546 13 6 0 -0.045083 9.172044 4.182734 14 6 0 -1.331507 8.309198 4.366199 15 6 0 -1.307819 7.081715 3.445281 16 6 0 -1.464547 7.859733 5.798179 17 6 0 -2.197288 7.246946 8.032838 18 6 0 -0.877074 7.010671 7.768468 19 6 0 2.940326 4.705536 11.321867 20 6 0 0.107383 6.424643 8.696213 21 6 0 -0.143704 6.372222 10.073603 22 6 0 0.779631 5.806280 10.938323 23 6 0 1.977236 5.290662 10.428352 24 6 0 2.244512 5.345392 9.056123 25 6 0 1.311546 5.910330 8.199400 26 6 0 0.060897 9.664408 2.744192 27 6 0 1.173998 9.351348 1.965083 28 6 0 1.264692 9.840942 0.671119 29 6 0 0.286646 10.641568 0.103723 30 6 0 -0.828803 10.959923 0.872006 31 6 0 -0.919310 10.469461 2.163776 32 1 0 4.078778 11.804355 5.892368 33 1 0 0.777272 12.537066 3.460879 34 1 0 0.972519 7.973240 5.302853 35 1 0 -2.195824 8.931455 4.120402 36 1 0 -2.754458 7.037908 8.933961 37 1 0 -1.058834 6.791201 10.478000 38 1 0 0.584018 5.768754 12.003901 39 1 0 3.174651 4.944579 8.669324 40 1 0 1.507769 5.950100 7.134232 41 1 0 1.963373 8.732982 2.372316 42 1 0 0.400093 11.003351 -0.911049 43 1 0 -1.627231 11.582334 0.485601 44 1 0 -0.932374 11.038306 4.904411 45 1 0 -0.170321 10.051472 6.172029 46 1 0 -0.419375 6.480981 3.651021 47 1 0 -2.195294 6.467409 3.611017 48 1 0 -1.289865 7.389478 2.397385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.833603 0.000000 3 F 8.714064 5.416111 0.000000 4 O 4.662285 4.226297 4.800244 0.000000 5 N 5.462688 3.837398 5.508949 2.827969 0.000000 6 N 5.994995 5.140540 6.078877 3.062095 1.348062 7 N 7.649155 5.253198 5.414304 4.442997 2.188789 8 N 2.555472 5.213644 7.457769 2.798470 4.381299 9 N 9.343481 12.637631 13.277988 9.055687 10.173931 10 C 7.267868 5.786486 5.980436 4.018938 2.082120 11 C 6.591341 3.949219 5.081852 3.768231 1.345211 12 C 4.079811 2.987604 5.803656 2.416419 1.449703 13 C 4.025317 2.863501 4.883018 1.405325 2.479416 14 C 2.842696 2.978849 5.882323 2.440673 3.839867 15 C 3.718950 3.831023 5.623181 2.928879 5.027536 16 C 1.734205 4.175207 7.184582 2.958080 4.273086 17 C 1.716994 6.256428 9.556725 5.016058 5.944643 18 C 2.539473 6.283294 8.831564 4.117913 5.355757 19 C 8.188464 11.523932 12.373760 8.026213 9.178673 20 C 3.984415 7.575064 9.554658 4.799792 6.065763 21 C 4.696553 8.644757 10.900605 6.118187 7.056365 22 C 6.071487 9.876172 11.714758 7.006475 7.965552 23 C 6.755144 10.155258 11.316293 6.806308 8.005413 24 C 6.293291 9.269807 10.028577 5.654742 7.149279 25 C 4.977409 7.948666 9.074550 4.517406 6.126994 26 C 5.243441 2.369389 3.620435 2.355737 2.962050 27 C 6.418765 3.621071 2.346365 2.650420 3.587463 28 C 7.577139 4.072336 1.343784 4.036156 4.585320 29 C 7.803973 3.615442 2.349515 4.946891 5.054520 30 C 6.872056 2.344307 3.607629 4.795059 4.629512 31 C 5.552718 1.353553 4.062754 3.679176 3.618587 32 H 8.073097 6.860638 6.603207 4.740890 3.123395 33 H 6.738966 3.329264 4.890970 4.256169 2.134351 34 H 4.166852 4.768417 5.749063 0.974524 3.208330 35 H 2.835547 2.250017 6.202197 3.358348 4.121711 36 H 2.452920 7.160491 10.634773 6.080021 6.871707 37 H 4.417629 8.636323 11.406691 6.614023 7.304121 38 H 6.770980 10.730664 12.756967 8.027159 8.814675 39 H 7.120433 9.727677 9.892175 5.844204 7.478175 40 H 4.918491 7.345892 8.076811 3.668416 5.627929 41 H 6.582920 4.511681 2.586067 2.262862 3.718505 42 H 8.836295 4.506004 2.589039 5.989842 6.016932 43 H 7.295376 2.556459 4.508621 5.761151 5.359254 44 H 4.103464 2.294754 6.138581 3.359469 2.078971 45 H 3.539031 3.836124 6.741095 2.706407 2.048322 46 H 4.204178 4.671177 5.540336 2.581854 5.135232 47 H 3.473470 4.402736 6.592915 3.918553 5.940833 48 H 4.614950 3.527231 4.881952 3.309882 5.219853 6 7 8 9 10 6 N 0.000000 7 N 2.258916 0.000000 8 N 4.477553 6.439601 0.000000 9 N 9.217063 11.332144 7.628752 0.000000 10 C 1.319597 1.359473 5.765928 10.024924 0.000000 11 C 2.201650 1.320601 5.658646 11.368402 2.088878 12 C 2.435646 3.602389 3.345702 10.001167 3.475040 13 C 3.281592 4.364667 2.968384 10.014570 4.257044 14 C 4.615425 5.857287 2.477624 10.049358 5.712652 15 C 5.709478 6.854448 3.167199 10.355378 6.724019 16 C 4.749040 6.428532 1.301678 8.885747 6.008418 17 C 6.103275 8.079211 2.308098 7.752692 7.420387 18 C 5.303127 7.402367 1.381207 6.859903 6.611118 19 C 8.290247 10.456939 6.488073 1.157912 9.179999 20 C 5.688683 7.914215 2.466451 5.385787 6.923134 21 C 6.606560 8.850797 3.731333 4.830755 7.805209 22 C 7.326202 9.580172 4.876725 3.508124 8.423602 23 C 7.234494 9.457021 5.082487 2.596063 8.239446 24 C 6.405918 8.585296 4.251101 3.508693 7.406159 25 C 5.576881 7.771297 2.869858 4.832166 6.703271 26 C 3.968505 4.257995 4.433339 11.370655 4.567019 27 C 4.311874 4.313141 5.215757 11.583959 4.642109 28 C 5.375863 4.842919 6.564411 12.912728 5.455828 29 C 6.067821 5.300450 7.223015 13.976177 6.133829 30 C 5.829303 5.251785 6.683296 13.807764 6.076513 31 C 4.846941 4.748328 5.347562 12.567363 5.340987 32 H 2.099624 2.152076 6.398804 9.760975 1.080736 33 H 3.229972 2.150720 6.131540 12.297088 3.150013 34 H 3.214537 4.976783 1.977372 8.180407 4.338323 35 H 5.107856 6.100888 3.320825 10.943197 6.142434 36 H 6.981409 8.979963 3.350920 7.705421 8.287614 37 H 6.978627 9.171810 4.068109 5.637001 8.201829 38 H 8.160928 10.397843 5.835938 3.487327 9.230476 39 H 6.655831 8.730168 4.893940 3.488406 7.535098 40 H 5.153188 7.240994 2.521951 5.647967 6.250269 41 H 4.111642 4.395810 4.984021 10.807922 4.452117 42 H 7.004353 6.007268 8.298145 14.986482 6.941713 43 H 6.625841 5.928899 7.430918 14.699993 6.849329 44 H 3.264326 3.970107 4.033000 10.901781 4.128436 45 H 2.522242 4.196510 2.730577 9.132449 3.756606 46 H 5.583357 6.871830 2.972756 9.619871 6.585331 47 H 6.624053 7.854861 3.466468 10.535207 7.700823 48 H 6.031609 6.833588 4.172246 11.314415 6.895977 11 12 13 14 15 11 C 0.000000 12 C 2.525327 0.000000 13 C 3.340552 1.550224 0.000000 14 C 4.755247 2.547144 1.559823 0.000000 15 C 5.827994 3.914042 2.551042 1.534720 0.000000 16 C 5.436228 2.958061 2.519266 1.506747 2.483144 17 C 7.221345 4.767538 4.812618 3.914358 4.675910 18 C 6.681246 4.356207 4.268634 3.669894 4.345174 19 C 10.407869 8.928640 8.934741 8.922794 9.259242 20 C 7.405776 5.332265 5.286109 4.936696 5.477848 21 C 8.394790 6.365216 6.523119 6.143062 6.767067 22 C 9.280083 7.443978 7.592530 7.342637 7.882250 23 C 9.279634 7.632650 7.626445 7.537178 7.922294 24 C 8.396588 6.800083 6.605712 6.600564 6.864067 25 C 7.413693 5.603884 5.349096 5.237721 5.552915 26 C 3.206572 2.506680 1.524157 2.531065 3.005863 27 C 3.595691 3.569123 2.536984 3.623395 3.674458 28 C 4.224224 4.699264 3.807148 4.768658 4.682641 29 C 4.523383 5.054690 4.348318 5.121237 5.136232 30 C 4.215097 4.367984 3.843389 4.414571 4.678856 31 C 3.559051 3.090528 2.554163 3.112444 3.642804 32 H 3.132492 4.460969 5.182484 6.619403 7.570139 33 H 1.081515 2.856542 3.538462 4.810553 5.840266 34 H 4.349244 2.644842 1.930625 2.509726 3.073326 35 H 4.876236 2.761362 2.165052 1.093007 2.160065 36 H 8.145575 5.725422 5.871065 4.950295 5.676292 37 H 8.631296 6.513303 6.806356 6.303395 7.043119 38 H 10.119118 8.303859 8.552708 8.273911 8.863007 39 H 8.650392 7.263941 6.954685 7.081172 7.207670 40 H 6.860329 5.123392 4.637199 4.613983 4.776656 41 H 3.909366 3.820966 2.739395 3.874454 3.818198 42 H 5.347064 6.099736 5.431251 6.173025 6.105228 43 H 4.867563 5.044360 4.688441 5.085264 5.396045 44 H 2.735047 1.091209 2.188844 2.810162 4.233750 45 H 3.311805 1.091447 2.178618 2.764940 4.189095 46 H 6.000984 4.197590 2.768508 2.164680 1.092036 47 H 6.786588 4.710446 3.502188 2.169934 1.091995 48 H 5.789924 4.240304 2.813271 2.173441 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.430250 0.000000 18 C 2.224426 1.366998 0.000000 19 C 7.737118 6.608446 5.702002 0.000000 20 C 3.595698 2.535302 1.474209 4.227879 0.000000 21 C 4.715566 3.024413 2.501818 3.721189 1.401070 22 C 5.972778 4.402205 3.774017 2.455066 2.421022 23 C 6.315418 5.195401 4.263860 1.438152 2.789726 24 C 5.540147 4.938887 3.765037 2.455030 2.421082 25 C 4.156047 3.758484 2.487269 3.722130 1.400482 26 C 3.861433 6.238052 5.758946 10.317850 6.776783 27 C 4.886662 7.253394 6.585207 10.594947 7.416966 28 C 6.136830 8.538678 7.935362 11.942302 8.798442 29 C 6.575113 8.975759 8.560723 12.966312 9.573164 30 C 5.855128 8.181470 7.947334 12.748462 9.091942 31 C 4.507422 6.816430 6.586166 11.488701 7.751605 32 H 6.804217 8.046154 7.145602 9.009370 7.250850 33 H 5.689127 7.598433 7.199530 11.305167 8.075839 34 H 2.489482 4.245939 3.229054 7.125916 3.829034 35 H 2.120917 4.259663 4.328615 9.803037 5.703237 36 H 3.488896 1.079888 2.209907 6.600956 2.936452 37 H 4.817374 2.735434 2.724475 4.588615 2.160832 38 H 6.861472 5.068537 4.649305 2.673535 3.405610 39 H 6.185770 5.879093 4.636458 2.673581 3.405796 40 H 3.777088 4.027003 2.685990 4.597548 2.150827 41 H 4.924402 7.180593 6.336636 9.862516 6.983180 42 H 7.640219 10.042414 9.638811 13.991408 10.646582 43 H 6.489045 8.722461 8.631512 13.622686 9.850117 44 H 3.344452 5.075576 4.942442 9.812519 6.061744 45 H 2.572646 3.928940 3.506364 8.048352 4.427471 46 H 2.757468 4.790407 4.176533 8.560472 5.072929 47 H 2.693740 4.490009 4.395138 9.430588 5.582416 48 H 3.437594 5.709821 5.400224 10.234473 6.523682 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.407075 1.400069 0.000000 24 C 2.791635 2.429192 1.399088 0.000000 25 C 2.417383 2.792035 2.407356 1.386923 0.000000 26 C 8.037451 9.085456 9.047007 7.953775 6.739177 27 C 8.738400 9.656193 9.421321 8.214410 7.122235 28 C 10.120391 11.042158 10.789642 9.564429 8.492757 29 C 10.854079 11.874830 11.751096 10.584336 9.432656 30 C 10.304647 11.422689 11.460285 10.389802 9.152605 31 C 8.941716 10.080889 10.174142 9.152611 7.886136 32 H 8.051096 8.504289 8.210958 7.422404 6.907930 33 H 9.087443 10.060599 10.124029 9.229286 8.164108 34 H 5.154539 6.040815 5.871663 4.755059 3.572187 35 H 6.797167 8.068711 8.394048 7.545712 6.169851 36 H 2.925399 4.245487 5.260704 5.279132 4.282920 37 H 1.084685 2.135864 3.387005 3.876105 3.403918 38 H 2.149373 1.084034 2.156845 3.409674 3.876026 39 H 3.875777 3.409840 2.155865 1.084169 2.150503 40 H 3.397861 3.875820 3.392122 2.145257 1.083821 41 H 8.326031 9.129256 8.760679 7.498539 6.507469 42 H 11.933384 12.944543 12.794695 11.608570 10.477112 43 H 11.012534 12.182577 12.305918 11.284666 10.015524 44 H 7.008201 8.167812 8.486175 7.729074 6.495250 45 H 5.362822 6.453031 6.737477 6.024666 4.843058 46 H 6.429416 7.416037 7.286482 6.131964 4.899947 47 H 6.781084 7.935785 8.079035 7.114772 5.801855 48 H 7.827695 8.929554 8.920505 7.810819 6.528291 26 27 28 29 30 26 C 0.000000 27 C 1.394278 0.000000 28 C 2.403730 1.386459 0.000000 29 C 2.824514 2.432431 1.385465 0.000000 30 C 2.444382 2.791692 2.382267 1.391343 0.000000 31 C 1.394919 2.381511 2.718994 2.393276 1.384707 32 H 5.534777 5.466129 6.247841 7.017176 7.071171 33 H 3.046145 3.541695 3.910169 3.886403 3.430615 34 H 3.199664 3.616695 5.002663 5.883991 5.638922 35 H 2.742984 4.022115 4.969898 5.022036 4.066387 36 H 7.289579 8.327667 9.606515 10.010384 9.169813 37 H 8.325918 9.165678 10.529701 11.147254 10.474077 38 H 10.059423 10.675249 12.061426 12.862620 12.363794 39 H 8.190203 8.268559 9.570454 10.684838 10.630624 40 H 5.929753 6.196773 7.547819 8.539851 8.353045 41 H 2.150641 1.082278 2.147044 3.405969 3.873814 42 H 3.907506 3.405903 2.145223 1.083291 2.165953 43 H 3.410198 3.874668 3.380841 2.166518 1.083602 44 H 2.746039 3.990274 4.917473 4.968905 4.034496 45 H 3.457362 4.471663 5.688901 6.114031 5.417484 46 H 3.344728 3.690560 4.796377 5.512918 5.286915 47 H 4.007816 4.730575 5.656433 5.990387 5.436190 48 H 2.668359 3.179063 3.938963 4.280463 3.909915 31 32 33 34 35 31 C 0.000000 32 H 6.376929 0.000000 33 H 2.972516 4.165207 0.000000 34 H 4.434404 4.967275 4.925393 0.000000 35 H 2.797022 7.124889 4.719608 3.514934 0.000000 36 H 7.808888 8.869240 8.524581 5.286790 5.202686 37 H 9.092601 8.517910 9.253445 5.683816 6.803859 38 H 11.008393 9.273223 10.900946 7.065037 8.937548 39 H 9.466097 7.455565 9.514262 5.035404 8.088873 40 H 7.142882 6.513418 7.577287 2.780924 5.629232 41 H 3.371751 5.128259 4.130722 3.185443 4.515984 42 H 3.388276 7.775656 4.648473 6.936989 6.028850 43 H 2.134458 7.863903 3.942769 6.556689 4.534560 44 H 2.799077 5.164740 2.693131 3.630703 2.578720 45 H 4.098999 4.604959 3.798216 2.525985 3.092940 46 H 4.286001 7.320883 6.176106 2.625405 3.062827 47 H 4.442867 8.547020 6.760135 3.894210 2.516147 48 H 3.110978 7.779998 5.648162 3.728391 2.483393 36 37 38 39 40 36 H 0.000000 37 H 2.306526 0.000000 38 H 4.709641 2.464292 0.000000 39 H 6.293361 4.960213 4.302330 0.000000 40 H 4.752782 4.298336 4.959827 2.479128 0.000000 41 H 8.257505 8.866023 10.171367 7.447920 5.534244 42 H 11.072495 12.230336 13.936670 11.670066 9.564980 43 H 9.659049 11.096219 13.090400 11.579774 9.260377 44 H 5.963258 7.008480 8.970529 8.256860 6.067639 45 H 4.836072 5.473592 7.274712 6.595882 4.534652 46 H 5.802778 6.863876 8.443025 6.360890 4.016027 47 H 5.382552 6.967915 8.868664 7.532715 5.137443 48 H 6.707865 8.106025 9.920854 8.077539 5.686499 41 42 43 44 45 41 H 0.000000 42 H 4.287062 0.000000 43 H 4.956908 2.529011 0.000000 44 H 4.484571 5.966260 4.506071 0.000000 45 H 4.552899 7.169480 6.066432 1.778039 0.000000 46 H 3.519103 6.475789 6.123937 4.754300 4.377889 47 H 4.895070 6.910853 6.021078 4.915378 4.848176 48 H 3.519828 5.182834 4.620474 4.441500 4.752634 46 47 48 46 H 0.000000 47 H 1.776422 0.000000 48 H 1.776154 1.772827 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357466 0.0722870 0.0650708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7991509701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.005457 0.001995 -0.001634 Rot= 1.000000 -0.000053 -0.000043 0.000136 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1279 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3613 724. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275645 A.U. after 8 cycles NFock= 8 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 -0.000003815 0.000009376 -0.000011768 2 9 0.000031241 -0.000036208 -0.000021214 3 9 0.000075420 -0.000021107 -0.000042430 4 8 0.000029254 -0.000061807 0.000039738 5 7 0.000007820 0.000143958 -0.000042236 6 7 0.000008775 -0.000009557 0.000030419 7 7 0.000074252 0.000050553 -0.000026368 8 7 0.000012949 -0.000024137 -0.000003793 9 7 0.000069510 0.000055228 0.000024241 10 6 -0.000037417 -0.000038698 0.000019638 11 6 -0.000026811 -0.000084947 0.000009258 12 6 -0.000055977 -0.000107215 -0.000013514 13 6 -0.000056197 0.000146726 -0.000073233 14 6 -0.000067864 -0.000071962 -0.000035722 15 6 0.000067254 0.000018804 0.000010084 16 6 0.000008340 0.000040362 -0.000003499 17 6 0.000001961 0.000011729 -0.000033037 18 6 0.000014520 -0.000008890 0.000010010 19 6 -0.000101452 -0.000118519 -0.000018746 20 6 0.000011263 -0.000008052 0.000006351 21 6 -0.000016818 0.000003836 -0.000046147 22 6 0.000070341 -0.000030251 0.000033589 23 6 -0.000004647 0.000080590 -0.000011455 24 6 0.000052781 -0.000022589 0.000038064 25 6 -0.000047980 0.000019352 0.000001743 26 6 -0.000026719 -0.000003871 0.000046114 27 6 0.000015243 0.000015348 -0.000038592 28 6 -0.000081173 0.000021010 0.000100008 29 6 -0.000006658 -0.000009337 -0.000005728 30 6 0.000003539 0.000006913 -0.000030066 31 6 -0.000021616 0.000001310 0.000075995 32 1 -0.000001616 0.000008595 -0.000004104 33 1 -0.000017048 0.000010390 0.000022147 34 1 0.000030149 0.000003003 0.000016019 35 1 -0.000012466 -0.000015541 0.000000125 36 1 0.000005501 0.000001908 -0.000005343 37 1 0.000003455 -0.000011324 -0.000006665 38 1 0.000003374 0.000002092 -0.000013337 39 1 -0.000013547 0.000010157 0.000006103 40 1 -0.000011348 0.000004642 0.000003074 41 1 0.000011675 -0.000006000 -0.000011698 42 1 -0.000005928 0.000006040 -0.000000690 43 1 0.000009655 -0.000000439 -0.000004813 44 1 0.000013192 0.000006591 0.000012363 45 1 0.000021627 0.000008677 -0.000005594 46 1 -0.000020761 -0.000013450 -0.000011032 47 1 -0.000015402 0.000004023 0.000001341 48 1 0.000000169 0.000012684 0.000014402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146726 RMS 0.000038933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142116 RMS 0.000020588 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= -8.16D-07 DEPred=-1.18D-06 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 3.5676D-01 5.3292D-02 Trust test= 6.92D-01 RLast= 1.78D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00288 0.00310 0.00765 0.00983 Eigenvalues --- 0.01078 0.01107 0.01256 0.01562 0.01622 Eigenvalues --- 0.01738 0.01794 0.01866 0.02095 0.02101 Eigenvalues --- 0.02136 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 0.02452 0.02519 0.02547 0.02617 Eigenvalues --- 0.03054 0.04388 0.04561 0.04870 0.05187 Eigenvalues --- 0.05464 0.05607 0.05663 0.05820 0.05872 Eigenvalues --- 0.07029 0.07901 0.08193 0.09445 0.12685 Eigenvalues --- 0.15642 0.15943 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16026 0.16106 0.16448 0.17320 Eigenvalues --- 0.18619 0.19214 0.20587 0.22028 0.22182 Eigenvalues --- 0.22505 0.22930 0.23406 0.23561 0.23825 Eigenvalues --- 0.24163 0.24503 0.24651 0.24834 0.24986 Eigenvalues --- 0.25004 0.25007 0.25205 0.25418 0.25932 Eigenvalues --- 0.26528 0.28449 0.29033 0.29576 0.30602 Eigenvalues --- 0.31037 0.33013 0.34196 0.34496 0.34546 Eigenvalues --- 0.34613 0.34695 0.34726 0.35034 0.35361 Eigenvalues --- 0.35399 0.35493 0.35529 0.35547 0.35596 Eigenvalues --- 0.35617 0.35748 0.35793 0.36060 0.36769 Eigenvalues --- 0.38103 0.39408 0.39830 0.41912 0.42549 Eigenvalues --- 0.43157 0.43296 0.45127 0.45790 0.46626 Eigenvalues --- 0.46723 0.46912 0.46983 0.47215 0.47468 Eigenvalues --- 0.47788 0.48123 0.49869 0.50845 0.52704 Eigenvalues --- 0.52950 0.53809 0.54203 0.56704 0.60085 Eigenvalues --- 0.64492 0.66098 1.29563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.38578475D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82687 0.62063 -0.07895 -0.17209 -0.20441 RFO-DIIS coefs: -0.11992 0.06069 0.03030 0.03178 0.00510 Iteration 1 RMS(Cart)= 0.00243860 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000266 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 3.27717 -0.00002 0.00009 -0.00013 -0.00004 3.27713 R2 3.24465 -0.00000 -0.00008 0.00005 -0.00002 3.24463 R3 2.55784 -0.00005 -0.00000 -0.00003 -0.00003 2.55781 R4 2.53938 0.00009 -0.00008 0.00010 0.00002 2.53940 R5 2.65568 0.00009 -0.00021 0.00025 0.00003 2.65571 R6 1.84158 0.00001 -0.00009 0.00008 -0.00001 1.84157 R7 2.54747 0.00001 0.00023 -0.00026 -0.00003 2.54744 R8 2.54208 -0.00005 -0.00007 0.00009 0.00001 2.54210 R9 2.73954 0.00006 0.00014 -0.00007 0.00008 2.73962 R10 2.49368 -0.00001 0.00002 -0.00004 -0.00001 2.49366 R11 2.56903 0.00002 0.00002 0.00004 0.00006 2.56909 R12 2.49557 0.00006 0.00026 -0.00025 0.00002 2.49559 R13 2.45982 0.00003 0.00003 0.00002 0.00005 2.45987 R14 2.61010 0.00000 0.00009 -0.00008 0.00001 2.61011 R15 2.18814 0.00004 0.00004 -0.00000 0.00004 2.18817 R16 2.04229 -0.00000 0.00010 -0.00010 -0.00000 2.04229 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 2.06209 -0.00001 -0.00009 0.00004 -0.00005 2.06204 R20 2.06253 -0.00001 -0.00005 0.00003 -0.00002 2.06251 R21 2.94764 0.00003 0.00021 -0.00001 0.00020 2.94784 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 2.84734 -0.00003 0.00024 -0.00029 -0.00006 2.84728 R25 2.06548 0.00000 -0.00010 0.00004 -0.00005 2.06543 R26 2.06365 -0.00001 0.00001 -0.00003 -0.00001 2.06364 R27 2.06357 0.00001 -0.00010 0.00008 -0.00002 2.06355 R28 2.06415 -0.00001 0.00008 -0.00008 -0.00000 2.06415 R29 2.58325 0.00001 -0.00001 0.00003 0.00002 2.58327 R30 2.04069 -0.00001 0.00006 -0.00006 0.00000 2.04070 R31 2.78585 0.00002 -0.00005 0.00008 0.00004 2.78589 R32 2.71771 0.00001 -0.00016 0.00010 -0.00006 2.71765 R33 2.64764 -0.00002 0.00020 -0.00014 0.00005 2.64769 R34 2.64653 -0.00004 0.00026 -0.00021 0.00005 2.64658 R35 2.61888 0.00005 -0.00014 0.00015 0.00001 2.61888 R36 2.04976 -0.00001 -0.00001 -0.00001 -0.00002 2.04973 R37 2.64575 -0.00005 0.00027 -0.00022 0.00005 2.64579 R38 2.04853 -0.00001 0.00004 -0.00005 -0.00001 2.04852 R39 2.64389 -0.00002 0.00015 -0.00012 0.00003 2.64392 R40 2.62090 0.00005 -0.00015 0.00016 0.00001 2.62091 R41 2.04878 -0.00002 0.00007 -0.00007 -0.00000 2.04878 R42 2.04812 -0.00001 -0.00000 -0.00001 -0.00002 2.04811 R43 2.63480 0.00002 0.00004 -0.00002 0.00002 2.63483 R44 2.63601 -0.00004 0.00001 -0.00004 -0.00004 2.63598 R45 2.62003 -0.00004 0.00011 -0.00012 -0.00001 2.62002 R46 2.04521 0.00001 -0.00001 0.00003 0.00002 2.04523 R47 2.61815 0.00000 0.00008 -0.00004 0.00004 2.61819 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 2.61672 0.00003 -0.00002 0.00004 0.00002 2.61674 R51 2.04771 -0.00001 0.00000 -0.00001 -0.00001 2.04770 A1 1.56250 -0.00002 0.00024 -0.00025 -0.00001 1.56249 A2 1.86821 0.00004 -0.00073 0.00091 0.00018 1.86839 A3 1.91398 0.00001 -0.00050 0.00053 0.00003 1.91401 A4 2.11197 -0.00005 0.00041 -0.00050 -0.00010 2.11187 A5 2.25527 0.00004 0.00013 -0.00006 0.00007 2.25534 A6 1.79085 -0.00001 0.00100 -0.00102 -0.00002 1.79083 A7 1.78728 -0.00004 0.00077 -0.00082 -0.00004 1.78724 A8 1.95446 -0.00001 -0.00008 0.00001 -0.00007 1.95439 A9 2.00617 0.00002 -0.00112 0.00115 0.00003 2.00620 A10 2.12419 -0.00000 0.00055 -0.00057 -0.00002 2.12417 A11 2.15280 -0.00002 0.00057 -0.00058 -0.00001 2.15279 A12 1.92647 0.00001 -0.00016 0.00016 0.00000 1.92647 A13 2.14325 -0.00002 -0.00016 0.00006 -0.00010 2.14315 A14 2.21344 0.00001 0.00032 -0.00023 0.00010 2.21353 A15 1.94493 -0.00002 -0.00006 -0.00007 -0.00013 1.94480 A16 1.90231 -0.00000 0.00029 -0.00021 0.00009 1.90239 A17 1.86008 -0.00001 0.00021 -0.00023 -0.00002 1.86006 A18 1.93246 0.00002 0.00002 0.00015 0.00017 1.93264 A19 1.91814 0.00001 -0.00011 0.00007 -0.00004 1.91811 A20 1.90415 -0.00000 -0.00035 0.00027 -0.00008 1.90408 A21 1.91272 -0.00002 0.00013 -0.00024 -0.00011 1.91261 A22 1.93189 -0.00000 -0.00000 0.00001 0.00001 1.93190 A23 1.86726 0.00002 0.00001 0.00007 0.00008 1.86734 A24 1.91934 0.00003 0.00007 0.00003 0.00010 1.91944 A25 1.90660 -0.00000 0.00004 -0.00006 -0.00001 1.90658 A26 1.92522 -0.00002 -0.00025 0.00018 -0.00007 1.92515 A27 1.93812 0.00001 -0.00030 0.00025 -0.00005 1.93808 A28 1.92796 -0.00004 0.00025 -0.00051 -0.00026 1.92770 A29 1.88682 0.00001 -0.00009 0.00019 0.00010 1.88692 A30 1.91034 0.00003 0.00036 -0.00011 0.00025 1.91059 A31 1.90986 -0.00002 -0.00022 0.00017 -0.00005 1.90980 A32 1.88991 0.00001 -0.00001 0.00002 0.00001 1.88992 A33 1.91717 0.00004 -0.00014 0.00029 0.00015 1.91731 A34 1.92444 -0.00002 -0.00003 -0.00008 -0.00010 1.92434 A35 1.92897 -0.00003 0.00009 -0.00017 -0.00008 1.92889 A36 1.89984 -0.00001 0.00002 -0.00003 -0.00001 1.89983 A37 1.89902 0.00000 0.00003 0.00002 0.00005 1.89907 A38 1.89385 0.00001 0.00003 -0.00003 -0.00000 1.89385 A39 1.98781 0.00002 -0.00016 0.00021 0.00005 1.98786 A40 2.13695 -0.00002 0.00023 -0.00008 0.00015 2.13710 A41 2.15822 0.00000 -0.00006 -0.00013 -0.00019 2.15802 A42 1.92591 0.00003 -0.00028 0.00028 0.00001 1.92592 A43 2.10954 -0.00001 0.00013 -0.00014 -0.00001 2.10953 A44 2.24749 -0.00002 0.00015 -0.00015 -0.00000 2.24749 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 2.11050 0.00002 -0.00009 0.00012 0.00003 2.11053 A49 2.09084 -0.00000 -0.00010 0.00005 -0.00005 2.09079 A50 2.08185 -0.00002 0.00018 -0.00017 0.00002 2.08187 A51 2.10516 0.00001 -0.00012 0.00010 -0.00001 2.10515 A52 2.09817 -0.00001 0.00017 -0.00014 0.00003 2.09821 A53 2.07970 -0.00000 -0.00005 0.00003 -0.00002 2.07969 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-0.00014 0.00082 0.00068 3.09286 D61 -1.09726 0.00001 -0.00022 0.00092 0.00070 -1.09656 D62 0.99658 -0.00001 -0.00014 0.00072 0.00058 0.99716 D63 2.35831 -0.00002 -0.00322 0.00008 -0.00314 2.35517 D64 -0.80691 -0.00002 -0.00238 -0.00044 -0.00281 -0.80973 D65 -1.78562 -0.00001 -0.00319 -0.00001 -0.00320 -1.78882 D66 1.33234 -0.00001 -0.00234 -0.00054 -0.00288 1.32946 D67 0.29521 -0.00001 -0.00326 0.00014 -0.00312 0.29209 D68 -2.87002 -0.00001 -0.00241 -0.00038 -0.00279 -2.87281 D69 -0.01272 0.00000 -0.00026 0.00065 0.00039 -0.01234 D70 -3.14031 0.00000 -0.00000 0.00032 0.00032 -3.13999 D71 3.10468 0.00000 -0.00024 0.00027 0.00003 3.10471 D72 -0.02290 0.00000 0.00001 -0.00006 -0.00004 -0.02294 D73 2.85810 0.00001 0.00052 0.00009 0.00061 2.85871 D74 -0.28466 0.00001 0.00047 0.00016 0.00063 -0.28403 D75 -0.29816 0.00001 0.00026 0.00043 0.00068 -0.29748 D76 2.84226 0.00001 0.00020 0.00050 0.00070 2.84296 D77 3.12883 0.00000 -0.00012 0.00017 0.00006 3.12888 D78 -0.03127 0.00000 0.00007 0.00007 0.00014 -0.03113 D79 -0.01160 0.00000 -0.00006 0.00010 0.00004 -0.01156 D80 3.11149 0.00000 0.00013 0.00000 0.00013 3.11161 D81 -3.13232 -0.00000 0.00005 -0.00011 -0.00006 -3.13238 D82 0.00135 -0.00000 -0.00003 -0.00002 -0.00005 0.00130 D83 0.00812 -0.00000 -0.00000 -0.00004 -0.00005 0.00808 D84 -3.14139 -0.00000 -0.00008 0.00005 -0.00004 -3.14143 D85 0.00708 -0.00000 0.00007 -0.00009 -0.00002 0.00706 D86 3.13935 -0.00000 0.00016 -0.00013 0.00004 3.13939 D87 -3.11620 -0.00000 -0.00012 0.00002 -0.00011 -3.11631 D88 0.01606 -0.00000 -0.00003 -0.00002 -0.00005 0.01601 D89 3.13870 0.00001 0.00012 -0.00004 0.00008 3.13878 D90 0.00098 0.00000 -0.00000 0.00001 0.00001 0.00099 D91 0.00638 0.00000 0.00002 0.00000 0.00003 0.00641 D92 -3.13133 0.00000 -0.00010 0.00005 -0.00005 -3.13138 D93 3.14107 -0.00001 -0.00019 0.00009 -0.00009 3.14098 D94 0.00302 -0.00000 -0.00005 -0.00001 -0.00006 0.00296 D95 -0.00440 -0.00000 -0.00007 0.00005 -0.00002 -0.00442 D96 3.14074 -0.00000 0.00007 -0.00005 0.00001 3.14075 D97 -0.00022 0.00000 0.00007 -0.00003 0.00004 -0.00018 D98 -3.13384 0.00000 0.00014 -0.00012 0.00003 -3.13381 D99 3.13782 -0.00000 -0.00006 0.00007 0.00001 3.13782 D100 0.00419 -0.00000 0.00001 -0.00002 -0.00001 0.00419 D101 -3.11113 0.00000 -0.00020 0.00013 -0.00007 -3.11120 D102 0.02575 0.00000 -0.00020 0.00021 0.00001 0.02576 D103 0.00053 0.00000 0.00042 -0.00033 0.00009 0.00062 D104 3.13742 0.00000 0.00042 -0.00026 0.00017 3.13758 D105 -0.01929 -0.00001 0.00044 -0.00047 -0.00003 -0.01932 D106 3.10950 0.00000 0.00001 0.00006 0.00007 3.10957 D107 -3.13052 -0.00001 -0.00020 -0.00000 -0.00020 -3.13072 D108 -0.00173 0.00000 -0.00062 0.00052 -0.00010 -0.00183 D109 3.14034 -0.00000 -0.00021 0.00020 -0.00001 3.14033 D110 0.00101 -0.00000 0.00007 -0.00012 -0.00005 0.00096 D111 0.00348 -0.00000 -0.00021 0.00013 -0.00009 0.00339 D112 -3.13585 -0.00000 0.00007 -0.00020 -0.00013 -3.13598 D113 -3.14071 -0.00000 -0.00011 0.00008 -0.00003 -3.14074 D114 0.00037 -0.00000 0.00015 -0.00019 -0.00004 0.00033 D115 -0.00139 0.00000 -0.00039 0.00041 0.00001 -0.00138 D116 3.13969 0.00000 -0.00014 0.00014 0.00001 3.13969 D117 0.00021 -0.00000 0.00021 -0.00022 -0.00002 0.00019 D118 3.14063 0.00000 0.00022 -0.00022 0.00000 3.14063 D119 -3.14086 0.00000 -0.00006 0.00005 -0.00001 -3.14087 D120 -0.00044 0.00000 -0.00004 0.00005 0.00001 -0.00043 D121 3.13032 0.00001 -0.00011 0.00027 0.00016 3.13048 D122 0.00137 -0.00000 0.00031 -0.00025 0.00006 0.00143 D123 -0.01013 0.00001 -0.00013 0.00027 0.00014 -0.00999 D124 -3.13908 -0.00000 0.00029 -0.00025 0.00004 -3.13904 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.011775 0.000006 NO RMS Displacement 0.002439 0.000004 NO Predicted change in Energy=-5.357139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964830 7.942134 6.663408 2 9 0 -2.010163 10.804915 2.890730 3 9 0 2.349542 9.527229 -0.057961 4 8 0 1.106852 8.409508 4.442146 5 7 0 1.135633 11.169807 5.057488 6 7 0 2.184701 10.900505 5.860085 7 7 0 2.701722 12.556726 4.413530 8 7 0 -0.483275 7.356664 6.490838 9 7 0 3.713801 4.228665 12.040051 10 6 0 3.096671 11.756234 5.438947 11 6 0 1.462408 12.153537 4.200105 12 6 0 -0.085432 10.392514 5.138558 13 6 0 -0.044620 9.172389 4.183087 14 6 0 -1.330672 8.308753 4.366357 15 6 0 -1.305661 7.080851 3.446075 16 6 0 -1.463900 7.860263 5.798594 17 6 0 -2.196098 7.251131 8.034391 18 6 0 -0.876646 7.011597 7.769093 19 6 0 2.938640 4.700967 11.321123 20 6 0 0.107270 6.424138 8.696535 21 6 0 -0.143080 6.372771 10.074129 22 6 0 0.779771 5.805536 10.938525 23 6 0 1.976125 5.287521 10.427978 24 6 0 2.242698 5.341141 9.055554 25 6 0 1.310197 5.907389 8.199183 26 6 0 0.061439 9.664411 2.744450 27 6 0 1.175015 9.352063 1.965713 28 6 0 1.265638 9.841313 0.671617 29 6 0 0.286988 10.640878 0.103718 30 6 0 -0.828946 10.958487 0.871578 31 6 0 -0.919340 10.468338 2.163487 32 1 0 4.077294 11.809093 5.890135 33 1 0 0.774151 12.537790 3.459618 34 1 0 0.973291 7.974075 5.303679 35 1 0 -2.195303 8.930219 4.119795 36 1 0 -2.752976 7.044139 8.936170 37 1 0 -1.057224 6.793491 10.478916 38 1 0 0.584713 5.768803 12.004228 39 1 0 3.171848 4.938467 8.668320 40 1 0 1.505791 5.946327 7.133877 41 1 0 1.964793 8.734441 2.373317 42 1 0 0.400379 11.002438 -0.911149 43 1 0 -1.627818 11.580049 0.484737 44 1 0 -0.933607 11.037990 4.904798 45 1 0 -0.169863 10.052285 6.172166 46 1 0 -0.417298 6.480385 3.652909 47 1 0 -2.193156 6.466448 3.611257 48 1 0 -1.286824 7.388197 2.398073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831149 0.000000 3 F 8.713889 5.416114 0.000000 4 O 4.661656 4.226186 4.800472 0.000000 5 N 5.459912 3.837189 5.508127 2.828202 0.000000 6 N 5.992909 5.140340 6.077526 3.062250 1.348047 7 N 7.646321 5.252583 5.412588 4.443405 2.188804 8 N 2.555517 5.213694 7.458081 2.798951 4.383539 9 N 9.343568 12.638074 13.277721 9.055595 10.177553 10 C 7.265566 5.786033 5.978516 4.019150 2.082085 11 C 6.588188 3.948670 5.080907 3.768655 1.345219 12 C 4.076820 2.987875 5.803587 2.416370 1.449743 13 C 4.024070 2.863335 4.883074 1.405343 2.479365 14 C 2.842767 2.978256 5.882452 2.440783 3.840046 15 C 3.721005 3.830585 5.623481 2.928772 5.027537 16 C 1.734184 4.174332 7.184730 2.958106 4.273159 17 C 1.716982 6.254694 9.556653 5.015531 5.942929 18 C 2.539479 6.282719 8.831731 4.117888 5.356564 19 C 8.188433 11.524772 12.374303 8.026771 9.183128 20 C 3.984435 7.575098 9.555007 4.800072 6.068078 21 C 4.696615 8.644716 10.900597 6.117995 7.057857 22 C 6.071550 9.876463 11.714857 7.006468 7.967975 23 C 6.755145 10.155896 11.316778 6.806807 8.009361 24 C 6.293320 9.270637 10.029501 5.655843 7.154262 25 C 4.977414 7.949228 9.075456 4.518548 6.131375 26 C 5.242401 2.369321 3.620461 2.355810 2.961461 27 C 6.418298 3.621021 2.346370 2.650617 3.586756 28 C 7.576628 4.072329 1.343794 4.036355 4.584502 29 C 7.803016 3.615418 2.349571 4.947034 5.053692 30 C 6.870639 2.344320 3.607676 4.795160 4.628831 31 C 5.551128 1.353537 4.062771 3.679201 3.618040 32 H 8.071111 6.860171 6.600899 4.741031 3.123357 33 H 6.735303 3.328497 4.890674 4.256614 2.134300 34 H 4.166374 4.768331 5.749221 0.974516 3.209309 35 H 2.835216 2.249303 6.202071 3.358464 4.121912 36 H 2.452902 7.158391 10.634652 6.079372 6.869249 37 H 4.417742 8.635982 11.406364 6.613420 7.304289 38 H 6.771040 10.730874 12.756833 8.026895 8.816550 39 H 7.120429 9.728772 9.893478 5.845758 7.484242 40 H 4.918438 7.346571 8.078199 3.670399 5.633218 41 H 6.582842 4.511636 2.586050 2.263116 3.717968 42 H 8.835383 4.505997 2.589095 5.990005 6.016082 43 H 7.293696 2.556525 4.508657 5.761235 5.358639 44 H 4.099134 2.295598 6.139254 3.359529 2.079048 45 H 3.536367 3.836793 6.740739 2.705862 2.048336 46 H 4.205916 4.671156 5.541590 2.582140 5.135671 47 H 3.476889 4.401698 6.593000 3.918663 5.940876 48 H 4.616885 3.527023 4.881671 3.309228 5.219325 6 7 8 9 10 6 N 0.000000 7 N 2.258960 0.000000 8 N 4.480487 6.442054 0.000000 9 N 9.221908 11.337757 7.628473 0.000000 10 C 1.319590 1.359504 5.768770 10.030939 0.000000 11 C 2.201666 1.320610 5.660666 11.372649 2.088874 12 C 2.435603 3.602458 3.347138 10.002891 3.475017 13 C 3.281552 4.364543 2.969005 10.014890 4.256895 14 C 4.615870 5.857278 2.477494 10.048852 5.712875 15 C 5.709626 6.854217 3.165907 10.353087 6.723933 16 C 4.749646 6.428652 1.301706 8.885544 6.008889 17 C 6.102208 8.077662 2.308128 7.752905 7.419278 18 C 5.304692 7.403578 1.381213 6.859883 6.612746 19 C 8.296121 10.463456 6.487980 1.157930 9.187043 20 C 5.692015 7.917320 2.466465 5.385747 6.926734 21 C 6.608866 8.853054 3.731455 4.830898 7.807853 22 C 7.329604 9.583737 4.876803 3.508335 8.427585 23 C 7.239802 9.462632 5.082428 2.596051 8.245623 24 C 6.412559 8.592075 4.251004 3.508415 7.413672 25 C 5.582772 7.776965 2.869736 4.831946 6.709648 26 C 3.967789 4.257042 4.433716 11.370809 4.566034 27 C 4.310832 4.311903 5.216157 11.583908 4.640706 28 C 5.374641 4.841252 6.564717 12.912653 5.454084 29 C 6.066670 5.298669 7.223203 13.976251 6.132129 30 C 5.828434 5.250277 6.683465 13.808036 6.075173 31 C 4.846306 4.747226 5.347769 12.567658 5.340006 32 H 2.099606 2.152095 6.401856 9.768136 1.080734 33 H 3.229953 2.150776 6.132983 12.300689 3.150027 34 H 3.215757 4.978004 1.977910 8.180294 4.339558 35 H 5.108334 6.100713 3.320988 10.943153 6.142599 36 H 6.979578 8.977562 3.350950 7.705853 8.285697 37 H 6.979343 9.172429 4.068335 5.637212 8.202740 38 H 8.163628 10.400785 5.836041 3.487765 9.233753 39 H 6.663824 8.738543 4.893775 3.487994 7.544300 40 H 5.160169 7.247614 2.521692 5.647674 6.257691 41 H 4.110686 4.394928 4.984505 10.807720 4.450895 42 H 7.003129 6.005348 8.298308 14.986540 6.939879 43 H 6.625062 5.927413 7.431030 14.700375 6.848068 44 H 3.264249 3.970330 4.033668 10.903080 4.128478 45 H 2.522072 4.196549 2.732426 9.133974 3.756501 46 H 5.583860 6.872318 2.970868 9.616673 6.585780 47 H 6.624480 7.854614 3.465280 10.533015 7.700946 48 H 6.031029 6.832587 4.171019 11.311792 6.895048 11 12 13 14 15 11 C 0.000000 12 C 2.525412 0.000000 13 C 3.340460 1.550257 0.000000 14 C 4.755135 2.547348 1.559931 0.000000 15 C 5.827771 3.914150 2.551067 1.534694 0.000000 16 C 5.436051 2.957721 2.519105 1.506717 2.483318 17 C 7.219419 4.765401 4.811718 3.914333 4.677020 18 C 6.681946 4.356184 4.268574 3.669792 4.344806 19 C 10.412923 8.931004 8.935604 8.922551 9.257123 20 C 7.408124 5.333324 5.286508 4.936588 5.476767 21 C 8.396369 6.365652 6.523184 6.143050 6.766393 22 C 9.282749 7.445036 7.592843 7.342579 7.881133 23 C 9.283991 7.634719 7.627206 7.536975 7.920424 24 C 8.401963 6.802898 6.606907 6.600323 6.861756 25 C 7.418231 5.606385 5.350213 5.237489 5.550834 26 C 3.205837 2.506683 1.524143 2.531080 3.005998 27 C 3.594907 3.569063 2.537034 3.623541 3.674728 28 C 4.223189 4.699231 3.807185 4.768717 4.682878 29 C 4.522183 5.054700 4.348296 5.121105 5.136309 30 C 4.213970 4.368096 3.843359 4.414329 4.678820 31 C 3.558150 3.090663 2.554095 3.112175 3.642711 32 H 3.132487 4.460925 5.182316 6.619696 7.570066 33 H 1.081512 2.856559 3.538321 4.810115 5.839861 34 H 4.350289 2.645186 1.930758 2.509747 3.072811 35 H 4.875970 2.761837 2.165200 1.092978 2.159982 36 H 8.142833 5.722697 5.869960 4.950292 5.677782 37 H 8.631460 6.512816 6.806025 6.303505 7.043092 38 H 10.121242 8.304531 8.552819 8.273882 8.862109 39 H 8.657042 7.267443 6.956226 7.080848 7.204842 40 H 6.865738 5.126584 4.638794 4.613648 4.774023 41 H 3.908933 3.820888 2.739491 3.874727 3.818513 42 H 5.345826 6.099752 5.431238 6.172888 6.105311 43 H 4.866451 5.044526 4.688404 5.084943 5.395933 44 H 2.735311 1.091184 2.188979 2.810038 4.233821 45 H 3.311887 1.091435 2.178609 2.765561 4.189395 46 H 6.001448 4.197862 2.768910 2.164760 1.092030 47 H 6.786227 4.710536 3.502187 2.169825 1.091982 48 H 5.789133 4.240226 2.812949 2.173358 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430215 0.000000 18 C 2.224404 1.367010 0.000000 19 C 7.737044 6.608440 5.701958 0.000000 20 C 3.595706 2.535323 1.474228 4.227816 0.000000 21 C 4.715655 3.024389 2.501881 3.721145 1.401099 22 C 5.972843 4.402220 3.774069 2.455029 2.421042 23 C 6.315376 5.195428 4.263848 1.438120 2.789697 24 C 5.540094 4.939003 3.765064 2.454987 2.421121 25 C 4.155979 3.758578 2.487274 3.722068 1.400508 26 C 3.861270 6.237297 5.758860 10.318594 6.777078 27 C 4.886748 7.253080 6.585310 10.595601 7.417330 28 C 6.136841 8.538331 7.935416 11.942950 8.798762 29 C 6.574879 8.975058 8.560590 12.967034 9.573385 30 C 5.854711 8.180433 7.947071 12.749285 9.092128 31 C 4.506950 6.815280 6.585871 11.489511 7.751787 32 H 6.804886 8.045391 7.147585 9.017628 7.254979 33 H 5.688491 7.596031 7.199689 11.309468 8.077548 34 H 2.489537 4.245523 3.229070 7.126392 3.829330 35 H 2.120877 4.259507 4.328666 9.803217 5.703406 36 H 3.488862 1.079891 2.209919 6.600980 2.936466 37 H 4.817551 2.735356 2.724576 4.588561 2.160867 38 H 6.861554 5.068512 4.649352 2.673552 3.405620 39 H 6.185660 5.879212 4.636462 2.673603 3.405826 40 H 3.776930 4.027086 2.685945 4.597500 2.150828 41 H 4.924698 7.180598 6.336905 9.863089 6.983623 42 H 7.639990 10.041747 9.638683 13.992133 10.646800 43 H 6.488509 8.721224 8.631156 13.623567 9.850258 44 H 3.343355 5.072330 4.941586 9.814345 6.062040 45 H 2.572751 3.926828 3.506494 8.050538 4.428622 46 H 2.757427 4.791197 4.175663 8.557462 5.071145 47 H 2.694250 4.492199 4.395224 9.428377 5.581560 48 H 3.437694 5.710836 5.399808 10.232134 6.522540 21 22 23 24 25 21 C 0.000000 22 C 1.385854 0.000000 23 C 2.407074 1.400093 0.000000 24 C 2.791719 2.429279 1.399101 0.000000 25 C 2.417441 2.792082 2.407327 1.386927 0.000000 26 C 8.037470 9.085691 9.047640 7.954784 6.740083 27 C 8.738419 9.656367 9.421900 8.215429 7.123215 28 C 10.120400 11.042325 10.790198 9.565385 8.493644 29 C 10.854068 11.875033 11.751679 10.585243 9.433420 30 C 10.304667 11.422972 11.460936 10.390719 9.153323 31 C 8.941728 10.081170 10.174791 9.153536 7.886870 32 H 8.054251 8.508972 8.218140 7.431017 6.915102 33 H 9.088483 10.062670 10.127644 9.233790 8.167805 34 H 5.154382 6.040819 5.872110 4.756080 3.573323 35 H 6.797518 8.069064 8.394238 7.545797 6.169882 36 H 2.925276 4.245452 5.260759 5.279319 4.283074 37 H 1.084673 2.135848 3.386996 3.876179 3.403974 38 H 2.149359 1.084030 2.156902 3.409764 3.876068 39 H 3.875859 3.409937 2.155919 1.084166 2.150499 40 H 3.397898 3.875857 3.392099 2.145256 1.083812 41 H 8.326051 9.129379 8.761218 7.499601 6.508566 42 H 11.933378 12.944748 12.795274 11.609461 10.477855 43 H 11.012567 12.182905 12.306597 11.285556 10.016171 44 H 7.007937 8.168237 8.487634 7.731220 6.496975 45 H 5.363288 6.454058 6.739449 6.027376 4.845569 46 H 6.427974 7.414081 7.283746 6.128787 4.897058 47 H 6.780878 7.934983 8.077157 7.112207 5.799578 48 H 7.826945 8.928322 8.918466 7.808329 6.526115 26 27 28 29 30 26 C 0.000000 27 C 1.394290 0.000000 28 C 2.403752 1.386457 0.000000 29 C 2.824504 2.432419 1.385486 0.000000 30 C 2.444395 2.791700 2.382298 1.391327 0.000000 31 C 1.394899 2.381493 2.719001 2.393250 1.384719 32 H 5.533722 5.464550 6.245838 7.015253 7.069699 33 H 3.045608 3.541370 3.909666 3.885571 3.429587 34 H 3.199744 3.616844 5.002803 5.884084 5.638998 35 H 2.742900 4.022072 4.969722 5.021653 4.065922 36 H 7.288632 8.327238 9.606054 10.009501 9.168515 37 H 8.325596 9.165358 10.529388 11.146928 10.473788 38 H 10.059477 10.675205 12.061387 12.862655 12.363946 39 H 8.191547 8.269952 9.571771 10.686081 10.631848 40 H 5.931051 6.198255 7.549131 8.540926 8.353989 41 H 2.150661 1.082288 2.147036 3.405967 3.873833 42 H 3.907506 3.405897 2.145235 1.083300 2.165938 43 H 3.410214 3.874672 3.380860 2.166495 1.083597 44 H 2.746623 3.990846 4.918184 4.969700 4.035361 45 H 3.457338 4.471382 5.688691 6.114018 5.417733 46 H 3.345521 3.691696 4.797521 5.513844 5.287594 47 H 4.007683 4.730662 5.656364 5.989975 5.435561 48 H 2.668134 3.178734 3.938716 4.280290 3.909835 31 32 33 34 35 31 C 0.000000 32 H 6.375883 0.000000 33 H 2.971615 4.165233 0.000000 34 H 4.434434 4.968513 4.926227 0.000000 35 H 2.796611 7.125132 4.718905 3.515079 0.000000 36 H 7.807470 8.867678 8.521353 5.286287 5.202477 37 H 9.092297 8.519181 9.253186 5.683295 6.804355 38 H 11.008542 9.277142 10.902543 7.064813 8.937971 39 H 9.467320 7.466167 9.519939 5.036803 8.088849 40 H 7.143852 6.521621 7.581745 2.782974 5.629067 41 H 3.371743 5.126807 4.130755 3.185633 4.516073 42 H 3.388261 7.773536 4.647646 6.937096 6.028437 43 H 2.134489 7.862512 3.941654 6.556754 4.534014 44 H 2.799909 5.164748 2.693396 3.630831 2.578916 45 H 4.099307 4.604809 3.798265 2.525871 3.094134 46 H 4.286513 7.321316 6.176493 2.624861 3.062837 47 H 4.442271 8.547262 6.759371 3.894050 2.515707 48 H 3.110842 7.778983 5.647371 3.727455 2.483444 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709525 2.464248 0.000000 39 H 6.293579 4.960285 4.302443 0.000000 40 H 4.752951 4.298373 4.959861 2.479122 0.000000 41 H 8.257452 8.865698 10.171238 7.449394 5.535991 42 H 11.071652 12.230021 13.936710 11.671291 9.566015 43 H 9.657493 11.095960 13.090628 11.580952 9.261176 44 H 5.959271 7.007270 8.970593 8.259724 6.069965 45 H 4.833335 5.473138 7.275339 6.599164 4.537796 46 H 5.803970 6.863083 8.441263 6.357188 4.012559 47 H 5.385335 6.968647 8.868215 7.529402 5.134354 48 H 6.709299 8.105949 9.919844 8.074462 5.683795 41 42 43 44 45 41 H 0.000000 42 H 4.287064 0.000000 43 H 4.956922 2.528975 0.000000 44 H 4.485025 5.967078 4.506961 0.000000 45 H 4.552442 7.169471 6.066839 1.777959 0.000000 46 H 3.520296 6.476742 6.124479 4.754531 4.377939 47 H 4.895389 6.910411 6.020270 4.915151 4.848732 48 H 3.519375 5.182696 4.620471 4.441781 4.752761 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776178 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357910 0.0722623 0.0650714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7861269496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.002172 0.001020 -0.000844 Rot= 1.000000 -0.000027 -0.000020 0.000053 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 3.11D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2260 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2041 999. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275683 A.U. after 8 cycles NFock= 8 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 0.000011625 0.000041148 -0.000005005 2 9 0.000026573 -0.000010681 -0.000015136 3 9 0.000062443 -0.000014941 -0.000038633 4 8 0.000017453 -0.000047643 0.000022601 5 7 -0.000031746 0.000142119 -0.000013804 6 7 0.000029972 -0.000015958 0.000009241 7 7 0.000061813 0.000025624 -0.000008704 8 7 -0.000008652 0.000007947 0.000009490 9 7 -0.000016391 -0.000008246 0.000004464 10 6 -0.000027863 -0.000013570 0.000018239 11 6 -0.000027263 -0.000092946 0.000016257 12 6 -0.000025446 -0.000125185 -0.000037557 13 6 -0.000083736 0.000144710 -0.000062670 14 6 -0.000021884 -0.000056969 -0.000021966 15 6 0.000059175 0.000020014 0.000021057 16 6 0.000018012 -0.000014443 -0.000016432 17 6 -0.000005482 -0.000024542 -0.000038130 18 6 0.000023297 0.000001839 0.000018938 19 6 0.000056393 0.000010211 0.000005566 20 6 0.000020700 -0.000007985 0.000012498 21 6 0.000000565 0.000002524 -0.000068444 22 6 0.000073285 -0.000036781 -0.000002926 23 6 -0.000067601 0.000016133 0.000001190 24 6 0.000025157 -0.000021222 0.000048938 25 6 -0.000062131 0.000033249 0.000015038 26 6 -0.000015775 -0.000025771 0.000030101 27 6 0.000022418 0.000008324 -0.000026942 28 6 -0.000091947 0.000023262 0.000101049 29 6 0.000019917 -0.000010212 -0.000021774 30 6 0.000005576 -0.000000567 -0.000016026 31 6 -0.000029181 0.000002465 0.000068569 32 1 -0.000000391 0.000010993 -0.000004142 33 1 -0.000009100 0.000015144 0.000013364 34 1 0.000018330 -0.000000265 0.000007881 35 1 -0.000010129 -0.000003195 0.000000705 36 1 0.000006178 0.000000040 -0.000007621 37 1 -0.000002039 -0.000004742 -0.000006913 38 1 0.000007727 -0.000002816 -0.000011261 39 1 -0.000013144 0.000006559 0.000011634 40 1 -0.000011604 0.000007598 -0.000001696 41 1 0.000010026 -0.000000111 -0.000010094 42 1 -0.000006572 0.000004198 0.000004419 43 1 0.000005325 -0.000000638 -0.000004005 44 1 -0.000001849 0.000018276 -0.000012189 45 1 0.000022217 0.000002502 0.000007124 46 1 -0.000016146 -0.000007062 -0.000010333 47 1 -0.000020253 -0.000005793 0.000001880 48 1 0.000002148 0.000007405 0.000012161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144710 RMS 0.000034840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075164 RMS 0.000017183 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= -3.80D-07 DEPred=-5.36D-07 R= 7.09D-01 Trust test= 7.09D-01 RLast= 8.94D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00289 0.00305 0.00743 0.00974 Eigenvalues --- 0.01070 0.01108 0.01256 0.01569 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 0.02271 Eigenvalues --- 0.02375 0.02457 0.02501 0.02539 0.02996 Eigenvalues --- 0.03647 0.04449 0.04723 0.05031 0.05466 Eigenvalues --- 0.05577 0.05657 0.05685 0.05857 0.06377 Eigenvalues --- 0.07032 0.08022 0.08517 0.09411 0.12693 Eigenvalues --- 0.15678 0.15721 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16024 0.16162 0.16410 0.17224 Eigenvalues --- 0.18599 0.19054 0.20799 0.22022 0.22360 Eigenvalues --- 0.22506 0.22885 0.23419 0.23559 0.23776 Eigenvalues --- 0.24306 0.24550 0.24717 0.24815 0.24969 Eigenvalues --- 0.25006 0.25009 0.25193 0.25567 0.25980 Eigenvalues --- 0.26456 0.28622 0.29021 0.29691 0.30630 Eigenvalues --- 0.31394 0.32969 0.34032 0.34491 0.34563 Eigenvalues --- 0.34599 0.34673 0.34820 0.35057 0.35348 Eigenvalues --- 0.35378 0.35493 0.35533 0.35548 0.35571 Eigenvalues --- 0.35631 0.35721 0.35786 0.36074 0.36523 Eigenvalues --- 0.37817 0.39455 0.39981 0.41914 0.42552 Eigenvalues --- 0.43169 0.43336 0.44790 0.45792 0.46685 Eigenvalues --- 0.46720 0.46917 0.46986 0.47236 0.47545 Eigenvalues --- 0.47741 0.48112 0.50094 0.51535 0.52702 Eigenvalues --- 0.53307 0.53747 0.54393 0.56778 0.60247 Eigenvalues --- 0.64483 0.66599 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.88429389D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29149 -0.05456 0.00565 -0.15128 -0.24677 RFO-DIIS coefs: 0.10028 0.05076 -0.00787 0.00135 0.01093 Iteration 1 RMS(Cart)= 0.00143488 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000163 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 3.27713 -0.00002 0.00004 -0.00010 -0.00005 3.27708 R2 3.24463 0.00000 -0.00004 0.00002 -0.00002 3.24461 R3 2.55781 -0.00003 -0.00002 -0.00004 -0.00006 2.55775 R4 2.53940 0.00008 -0.00002 0.00012 0.00009 2.53949 R5 2.65571 0.00006 0.00001 0.00009 0.00010 2.65581 R6 1.84157 0.00000 -0.00006 0.00004 -0.00002 1.84155 R7 2.54744 0.00003 -0.00007 0.00011 0.00004 2.54748 R8 2.54210 -0.00005 0.00008 -0.00014 -0.00006 2.54204 R9 2.73962 0.00004 0.00007 0.00006 0.00012 2.73974 R10 2.49366 -0.00001 -0.00002 -0.00000 -0.00002 2.49364 R11 2.56909 -0.00000 0.00008 -0.00004 0.00004 2.56913 R12 2.49559 0.00005 -0.00005 0.00013 0.00007 2.49566 R13 2.45987 0.00001 0.00002 0.00002 0.00004 2.45991 R14 2.61011 -0.00000 0.00001 0.00000 0.00001 2.61012 R15 2.18817 -0.00001 0.00004 -0.00002 0.00002 2.18819 R16 2.04229 0.00000 -0.00002 0.00002 0.00000 2.04229 R17 2.04376 0.00000 -0.00001 0.00001 -0.00000 2.04376 R18 2.92956 -0.00005 0.00014 -0.00020 -0.00007 2.92950 R19 2.06204 0.00001 -0.00007 0.00007 -0.00000 2.06204 R20 2.06251 0.00000 -0.00003 0.00002 -0.00001 2.06250 R21 2.94784 -0.00001 0.00013 -0.00001 0.00012 2.94796 R22 2.88021 -0.00007 0.00009 -0.00028 -0.00019 2.88003 R23 2.90015 -0.00003 -0.00002 -0.00009 -0.00011 2.90004 R24 2.84728 -0.00003 -0.00011 0.00003 -0.00008 2.84720 R25 2.06543 0.00001 -0.00008 0.00006 -0.00003 2.06540 R26 2.06364 -0.00001 -0.00000 -0.00003 -0.00004 2.06360 R27 2.06355 0.00002 -0.00005 0.00008 0.00002 2.06357 R28 2.06415 -0.00001 0.00001 -0.00003 -0.00002 2.06413 R29 2.58327 0.00000 0.00004 -0.00003 0.00001 2.58328 R30 2.04070 -0.00001 0.00002 -0.00003 -0.00001 2.04069 R31 2.78589 0.00001 0.00003 0.00001 0.00004 2.78593 R32 2.71765 0.00003 -0.00010 0.00011 0.00001 2.71767 R33 2.64769 -0.00005 0.00011 -0.00014 -0.00003 2.64766 R34 2.64658 -0.00006 0.00011 -0.00017 -0.00006 2.64652 R35 2.61888 0.00005 -0.00003 0.00009 0.00007 2.61895 R36 2.04973 -0.00000 -0.00002 0.00001 -0.00002 2.04972 R37 2.64579 -0.00007 0.00011 -0.00018 -0.00007 2.64573 R38 2.04852 -0.00001 0.00001 -0.00003 -0.00003 2.04849 R39 2.64392 -0.00004 0.00006 -0.00010 -0.00003 2.64389 R40 2.62091 0.00004 -0.00003 0.00010 0.00007 2.62098 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 2.63592 R45 2.62002 -0.00005 0.00002 -0.00010 -0.00007 2.61995 R46 2.04523 0.00000 0.00002 0.00000 0.00002 2.04525 R47 2.61819 -0.00001 0.00006 -0.00005 0.00001 2.61820 R48 2.62923 -0.00000 -0.00004 0.00002 -0.00002 2.62920 R49 2.04714 -0.00000 0.00002 -0.00002 0.00001 2.04715 R50 2.61674 0.00002 0.00001 0.00004 0.00005 2.61679 R51 2.04770 -0.00000 -0.00001 -0.00000 -0.00001 2.04769 A1 1.56249 -0.00001 -0.00005 0.00001 -0.00004 1.56245 A2 1.86839 0.00003 0.00016 0.00005 0.00022 1.86861 A3 1.91401 -0.00000 0.00011 -0.00014 -0.00003 1.91398 A4 2.11187 -0.00003 -0.00020 0.00003 -0.00017 2.11170 A5 2.25534 0.00003 0.00009 0.00007 0.00016 2.25550 A6 1.79083 0.00000 -0.00016 0.00019 0.00003 1.79087 A7 1.78724 -0.00002 -0.00012 0.00009 -0.00004 1.78720 A8 1.95439 0.00000 -0.00017 0.00014 -0.00002 1.95437 A9 2.00620 0.00001 0.00018 -0.00018 -0.00001 2.00619 A10 2.12417 0.00001 -0.00012 0.00017 0.00005 2.12423 A11 2.15279 -0.00001 -0.00006 0.00001 -0.00004 2.15275 A12 1.92647 0.00001 -0.00001 0.00004 0.00004 1.92651 A13 2.14315 -0.00001 -0.00009 -0.00000 -0.00009 2.14306 A14 2.21353 -0.00001 0.00009 -0.00004 0.00005 2.21359 A15 1.94480 0.00002 -0.00014 0.00010 -0.00004 1.94475 A16 1.90239 -0.00001 0.00023 -0.00020 0.00003 1.90242 A17 1.86006 -0.00002 -0.00000 -0.00018 -0.00019 1.85988 A18 1.93264 -0.00000 0.00021 -0.00007 0.00014 1.93278 A19 1.91811 0.00000 -0.00013 0.00014 0.00001 1.91811 A20 1.90408 0.00001 -0.00017 0.00021 0.00004 1.90412 A21 1.91261 -0.00000 -0.00014 0.00006 -0.00008 1.91253 A22 1.93190 -0.00002 -0.00020 0.00005 -0.00015 1.93174 A23 1.86734 0.00000 0.00017 -0.00014 0.00003 1.86737 A24 1.91944 0.00001 0.00004 0.00007 0.00011 1.91955 A25 1.90658 -0.00000 0.00008 -0.00006 0.00002 1.90661 A26 1.92515 0.00001 0.00006 0.00001 0.00007 1.92523 A27 1.93808 0.00002 -0.00009 0.00010 0.00001 1.93808 A28 1.92770 -0.00003 -0.00063 0.00034 -0.00029 1.92741 A29 1.88692 0.00000 0.00031 -0.00022 0.00009 1.88701 A30 1.91059 0.00001 0.00030 -0.00009 0.00021 1.91081 A31 1.90980 -0.00001 0.00002 -0.00004 -0.00001 1.90979 A32 1.88992 0.00001 0.00009 -0.00009 -0.00000 1.88992 A33 1.91731 0.00003 0.00010 0.00015 0.00024 1.91756 A34 1.92434 -0.00001 -0.00010 -0.00003 -0.00013 1.92420 A35 1.92889 -0.00002 -0.00004 -0.00012 -0.00015 1.92874 A36 1.89983 -0.00001 -0.00001 0.00001 0.00001 1.89984 A37 1.89907 -0.00000 0.00005 0.00000 0.00005 1.89912 A38 1.89385 0.00001 -0.00000 -0.00001 -0.00002 1.89383 A39 1.98786 0.00001 0.00013 -0.00008 0.00005 1.98790 A40 2.13710 -0.00003 0.00019 -0.00021 -0.00002 2.13708 A41 2.15802 0.00002 -0.00028 0.00027 -0.00002 2.15801 A42 1.92592 0.00002 -0.00001 0.00007 0.00006 1.92597 A43 2.10953 -0.00001 0.00000 -0.00002 -0.00002 2.10951 A44 2.24749 -0.00001 0.00001 -0.00005 -0.00004 2.24745 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 2.11053 0.00002 0.00001 0.00007 0.00008 2.11061 A49 2.09079 -0.00000 -0.00008 0.00004 -0.00004 2.09076 A50 2.08187 -0.00002 0.00006 -0.00011 -0.00005 2.08182 A51 2.10515 0.00001 -0.00004 0.00007 0.00002 2.10517 A52 2.09821 -0.00001 0.00007 -0.00009 -0.00002 2.09819 A53 2.07969 -0.00000 -0.00002 0.00002 -0.00001 2.07968 A54 2.08633 0.00001 -0.00006 0.00006 0.00000 2.08633 A55 2.10276 0.00000 -0.00004 0.00004 -0.00000 2.10276 A56 2.09405 -0.00001 0.00010 -0.00010 0.00000 2.09406 A57 2.09016 0.00002 -0.00006 0.00007 0.00001 2.09017 A58 2.09130 0.00000 -0.00007 0.00006 -0.00001 2.09129 A59 2.10172 -0.00002 0.00013 -0.00013 -0.00000 2.10171 A60 2.08659 0.00001 -0.00009 0.00007 -0.00002 2.08657 A61 2.09372 -0.00001 0.00011 -0.00010 0.00002 2.09374 A62 2.10286 0.00000 -0.00002 0.00002 0.00001 2.10287 A63 2.10466 0.00001 0.00000 0.00004 0.00005 2.10471 A64 2.08382 -0.00002 0.00001 -0.00011 -0.00010 2.08372 A65 2.09468 0.00001 -0.00001 0.00007 0.00005 2.09473 A66 2.10650 0.00001 0.00005 0.00001 0.00006 2.10656 A67 2.12969 -0.00002 0.00001 -0.00010 -0.00009 2.12960 A68 2.04660 0.00001 -0.00005 0.00008 0.00003 2.04663 A69 2.08801 -0.00001 0.00005 -0.00007 -0.00002 2.08799 A70 2.09475 0.00002 -0.00003 0.00011 0.00008 2.09483 A71 2.10041 -0.00001 -0.00002 -0.00003 -0.00005 2.10036 A72 2.06803 -0.00001 0.00002 -0.00004 -0.00003 2.06801 A73 2.07384 -0.00001 0.00006 -0.00005 0.00000 2.07385 A74 2.14131 0.00002 -0.00007 0.00010 0.00002 2.14133 A75 2.06243 -0.00001 0.00006 -0.00006 0.00000 2.06243 A76 2.09749 0.00001 -0.00005 0.00008 0.00002 2.09751 A77 2.12327 -0.00000 -0.00001 -0.00002 -0.00002 2.12324 A78 2.07882 0.00000 -0.00004 0.00003 -0.00001 2.07881 A79 2.12379 -0.00001 0.00000 -0.00004 -0.00004 2.12375 A80 2.08057 0.00001 0.00004 0.00001 0.00005 2.08062 A81 2.07851 0.00000 -0.00004 0.00001 -0.00003 2.07849 A82 2.05541 0.00001 -0.00002 0.00007 0.00004 2.05546 A83 2.14919 -0.00002 0.00006 -0.00008 -0.00002 2.14917 A84 3.14182 -0.00003 0.00034 -0.00053 -0.00019 3.14164 A85 3.14156 0.00003 -0.00057 0.00104 0.00047 3.14203 D1 0.00017 -0.00002 -0.00068 0.00023 -0.00046 -0.00029 D2 3.12054 -0.00001 0.00062 -0.00052 0.00010 3.12064 D3 0.00681 0.00002 0.00055 -0.00014 0.00041 0.00722 D4 -3.11249 0.00000 0.00034 -0.00022 0.00013 -3.11236 D5 1.23701 -0.00001 0.00018 -0.00040 -0.00021 1.23679 D6 -0.88294 -0.00000 0.00036 -0.00056 -0.00020 -0.88314 D7 -2.98108 -0.00001 0.00030 -0.00051 -0.00021 -2.98129 D8 0.00590 0.00000 0.00014 -0.00003 0.00010 0.00601 D9 3.08617 -0.00001 0.00015 -0.00067 -0.00052 3.08565 D10 -0.00714 -0.00000 -0.00006 -0.00002 -0.00008 -0.00722 D11 -3.14060 0.00000 0.00006 0.00010 0.00016 -3.14044 D12 -3.08087 0.00001 -0.00006 0.00069 0.00063 -3.08024 D13 0.06886 0.00002 0.00006 0.00082 0.00087 0.06973 D14 -1.57212 0.00001 -0.00008 0.00022 0.00013 -1.57199 D15 2.57300 0.00000 -0.00041 0.00038 -0.00003 2.57297 D16 0.52031 0.00001 -0.00033 0.00033 0.00000 0.52031 D17 1.49490 -0.00001 -0.00007 -0.00057 -0.00063 1.49426 D18 -0.64316 -0.00001 -0.00040 -0.00041 -0.00080 -0.64396 D19 -2.69585 -0.00001 -0.00031 -0.00045 -0.00077 -2.69662 D20 -0.00296 -0.00001 -0.00018 0.00008 -0.00010 -0.00306 D21 3.13181 -0.00000 0.00005 -0.00008 -0.00002 3.13179 D22 -0.00113 0.00000 0.00015 -0.00009 0.00006 -0.00107 D23 -3.13578 -0.00000 -0.00009 0.00006 -0.00002 -3.13580 D24 0.00489 -0.00000 -0.00005 0.00006 0.00001 0.00490 D25 3.13794 -0.00001 -0.00017 -0.00007 -0.00024 3.13770 D26 -0.00711 0.00001 0.00061 -0.00024 0.00037 -0.00674 D27 -3.12719 0.00001 -0.00072 0.00052 -0.00020 -3.12739 D28 0.01270 0.00000 -0.00017 0.00013 -0.00004 0.01265 D29 3.14139 -0.00000 -0.00032 0.00012 -0.00020 3.14118 D30 0.94850 0.00000 0.00044 -0.00064 -0.00020 0.94830 D31 3.07593 -0.00002 0.00012 -0.00049 -0.00037 3.07556 D32 -1.09207 -0.00000 0.00027 -0.00047 -0.00020 -1.09226 D33 3.06907 0.00000 0.00078 -0.00087 -0.00009 3.06898 D34 -1.08669 -0.00002 0.00046 -0.00073 -0.00026 -1.08695 D35 1.02851 -0.00000 0.00061 -0.00070 -0.00009 1.02842 D36 -1.10927 0.00001 0.00062 -0.00056 0.00006 -1.10922 D37 1.01815 -0.00000 0.00030 -0.00041 -0.00012 1.01804 D38 3.13334 0.00001 0.00045 -0.00039 0.00006 3.13340 D39 -1.01051 -0.00000 0.00030 0.00007 0.00037 -1.01013 D40 1.11252 0.00000 0.00020 0.00025 0.00045 1.11297 D41 -3.10575 -0.00001 0.00013 0.00020 0.00033 -3.10542 D42 -3.12642 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0.00112 3.09397 D61 -1.09656 0.00001 0.00063 0.00057 0.00120 -1.09537 D62 0.99716 -0.00000 0.00053 0.00046 0.00099 0.99815 D63 2.35517 -0.00001 -0.00270 -0.00004 -0.00275 2.35243 D64 -0.80973 -0.00001 -0.00126 -0.00087 -0.00213 -0.81185 D65 -1.78882 -0.00001 -0.00303 0.00024 -0.00279 -1.79161 D66 1.32946 0.00000 -0.00158 -0.00059 -0.00217 1.32729 D67 0.29209 -0.00001 -0.00277 0.00009 -0.00268 0.28941 D68 -2.87281 0.00000 -0.00132 -0.00074 -0.00206 -2.87487 D69 -0.01234 -0.00001 -0.00034 0.00004 -0.00030 -0.01264 D70 -3.13999 -0.00001 -0.00018 0.00005 -0.00013 -3.14012 D71 3.10471 0.00000 -0.00011 0.00012 0.00001 3.10472 D72 -0.02294 0.00001 0.00005 0.00013 0.00018 -0.02276 D73 2.85871 0.00001 0.00060 0.00023 0.00083 2.85954 D74 -0.28403 0.00001 0.00061 0.00020 0.00081 -0.28322 D75 -0.29748 0.00000 0.00043 0.00022 0.00065 -0.29683 D76 2.84296 0.00000 0.00044 0.00019 0.00063 2.84360 D77 3.12888 0.00000 0.00000 0.00009 0.00009 3.12897 D78 -0.03113 0.00000 0.00013 0.00001 0.00014 -0.03099 D79 -0.01156 0.00000 -0.00001 0.00011 0.00010 -0.01146 D80 3.11161 0.00000 0.00011 0.00004 0.00015 3.11177 D81 -3.13238 -0.00000 -0.00003 -0.00003 -0.00006 -3.13244 D82 0.00130 -0.00000 -0.00002 -0.00002 -0.00003 0.00127 D83 0.00808 -0.00000 -0.00001 -0.00006 -0.00007 0.00800 D84 -3.14143 -0.00000 -0.00000 -0.00004 -0.00004 -3.14147 D85 0.00706 -0.00000 0.00003 -0.00007 -0.00004 0.00702 D86 3.13939 -0.00000 0.00007 -0.00011 -0.00004 3.13934 D87 -3.11631 -0.00000 -0.00009 0.00000 -0.00009 -3.11640 D88 0.01601 -0.00000 -0.00005 -0.00004 -0.00009 0.01592 D89 3.13878 -0.00000 0.00002 -0.00009 -0.00007 3.13870 D90 0.00099 -0.00000 -0.00003 -0.00002 -0.00005 0.00094 D91 0.00641 -0.00000 -0.00002 -0.00005 -0.00007 0.00633 D92 -3.13138 -0.00000 -0.00006 0.00002 -0.00005 -3.13143 D93 3.14098 0.00000 -0.00004 0.00015 0.00010 3.14108 D94 0.00296 0.00000 -0.00003 0.00008 0.00005 0.00302 D95 -0.00442 0.00000 0.00000 0.00007 0.00008 -0.00434 D96 3.14075 0.00000 0.00002 0.00001 0.00003 3.14077 D97 -0.00018 -0.00000 0.00002 -0.00003 -0.00001 -0.00019 D98 -3.13381 -0.00000 0.00001 -0.00005 -0.00004 -3.13385 D99 3.13782 0.00000 0.00000 0.00003 0.00003 3.13786 D100 0.00419 0.00000 -0.00001 0.00002 0.00001 0.00420 D101 -3.11120 0.00000 -0.00003 0.00014 0.00011 -3.11109 D102 0.02576 0.00000 0.00004 0.00012 0.00016 0.02591 D103 0.00062 -0.00000 0.00016 -0.00023 -0.00007 0.00055 D104 3.13758 -0.00000 0.00024 -0.00026 -0.00002 3.13756 D105 -0.01932 -0.00000 0.00010 -0.00021 -0.00012 -0.01944 D106 3.10957 -0.00000 -0.00003 -0.00002 -0.00005 3.10952 D107 -3.13072 0.00000 -0.00011 0.00016 0.00006 -3.13066 D108 -0.00183 0.00000 -0.00023 0.00035 0.00012 -0.00171 D109 3.14033 -0.00000 -0.00002 0.00003 0.00001 3.14034 D110 0.00096 -0.00000 -0.00002 -0.00003 -0.00006 0.00091 D111 0.00339 0.00000 -0.00009 0.00005 -0.00004 0.00335 D112 -3.13598 -0.00000 -0.00009 -0.00001 -0.00011 -3.13609 D113 -3.14074 0.00000 -0.00007 0.00014 0.00007 -3.14068 D114 0.00033 -0.00000 -0.00003 -0.00001 -0.00004 0.00029 D115 -0.00138 0.00000 -0.00007 0.00020 0.00013 -0.00125 D116 3.13969 0.00000 -0.00003 0.00005 0.00002 3.13972 D117 0.00019 -0.00000 0.00001 -0.00008 -0.00008 0.00012 D118 3.14063 -0.00000 0.00001 -0.00013 -0.00012 3.14051 D119 -3.14087 0.00000 -0.00003 0.00006 0.00004 -3.14083 D120 -0.00043 -0.00000 -0.00003 0.00002 -0.00001 -0.00045 D121 3.13048 -0.00000 0.00002 -0.00001 0.00001 3.13049 D122 0.00143 -0.00000 0.00014 -0.00019 -0.00005 0.00138 D123 -0.00999 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 0.000075 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008324 0.000006 NO RMS Displacement 0.001435 0.000004 NO Predicted change in Energy=-2.359569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963563 7.945671 6.664375 2 9 0 -2.010992 10.803515 2.890120 3 9 0 2.350234 9.528656 -0.057560 4 8 0 1.107173 8.410436 4.442374 5 7 0 1.134619 11.170620 5.057311 6 7 0 2.183491 10.901531 5.860268 7 7 0 2.701100 12.557037 4.413103 8 7 0 -0.482995 7.356222 6.490744 9 7 0 3.712688 4.225523 12.039587 10 6 0 3.095664 11.756974 5.439030 11 6 0 1.461760 12.153863 4.199554 12 6 0 -0.086265 10.392901 5.138156 13 6 0 -0.044702 9.172669 4.182909 14 6 0 -1.330242 8.308155 4.366168 15 6 0 -1.304002 7.079830 3.446583 16 6 0 -1.463352 7.860639 5.798676 17 6 0 -2.195134 7.254132 8.035247 18 6 0 -0.876142 7.012582 7.769459 19 6 0 2.938026 4.698745 11.320708 20 6 0 0.107417 6.424225 8.696743 21 6 0 -0.142553 6.373203 10.074402 22 6 0 0.780053 5.805196 10.938609 23 6 0 1.975737 5.286012 10.427777 24 6 0 2.241917 5.339162 9.055276 25 6 0 1.309660 5.906227 8.199124 26 6 0 0.061351 9.664447 2.744293 27 6 0 1.175350 9.352836 1.965838 28 6 0 1.265891 9.842036 0.671758 29 6 0 0.286756 10.640784 0.103531 30 6 0 -0.829538 10.957720 0.871123 31 6 0 -0.919839 10.467656 2.163100 32 1 0 4.076188 11.809944 5.890423 33 1 0 0.773623 12.537928 3.458858 34 1 0 0.973940 7.975173 5.304035 35 1 0 -2.195285 8.928791 4.119020 36 1 0 -2.751808 7.048544 8.937465 37 1 0 -1.056208 6.794747 10.479407 38 1 0 0.585283 5.768779 12.004362 39 1 0 3.170541 4.935561 8.667800 40 1 0 1.504893 5.944885 7.133748 41 1 0 1.965509 8.735791 2.373602 42 1 0 0.400091 11.002334 -0.911350 43 1 0 -1.628715 11.578720 0.484029 44 1 0 -0.934621 11.038066 4.904205 45 1 0 -0.170644 10.052803 6.171807 46 1 0 -0.415903 6.479411 3.654582 47 1 0 -2.191715 6.465534 3.611081 48 1 0 -1.284096 7.386794 2.398500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829044 0.000000 3 F 8.713593 5.416122 0.000000 4 O 4.660921 4.226023 4.800524 0.000000 5 N 5.456927 3.837493 5.507783 2.827988 0.000000 6 N 5.989646 5.140533 6.077276 3.061770 1.348066 7 N 7.643384 5.253392 5.411195 4.442494 2.188839 8 N 2.555546 5.213741 7.458347 2.799253 4.384180 9 N 9.343700 12.638957 13.278572 9.056481 10.180029 10 C 7.262351 5.786534 5.977757 4.018300 2.082119 11 C 6.585417 3.949439 5.079776 3.768015 1.345190 12 C 4.073957 2.987783 5.803354 2.416313 1.449807 13 C 4.022804 2.863086 4.883035 1.405396 2.479352 14 C 2.842691 2.978080 5.882593 2.440750 3.840172 15 C 3.722634 3.830837 5.623986 2.928460 5.027513 16 C 1.734156 4.173743 7.184792 2.957944 4.272593 17 C 1.716973 6.253348 9.556535 5.015078 5.940895 18 C 2.539526 6.282277 8.831894 4.117891 5.356135 19 C 8.188572 11.525442 12.374915 8.027462 9.185183 20 C 3.984499 7.575138 9.555394 4.800438 6.068680 21 C 4.696704 8.644804 10.900804 6.118159 7.058157 22 C 6.071686 9.876807 11.715177 7.006808 7.968887 23 C 6.755269 10.156433 11.317357 6.807457 8.011117 24 C 6.293434 9.271221 10.030323 5.656786 7.156517 25 C 4.977471 7.949571 9.076212 4.519428 6.133144 26 C 5.241311 2.369250 3.620471 2.355794 2.961505 27 C 6.417707 3.620986 2.346361 2.650660 3.586531 28 C 7.576011 4.072288 1.343843 4.036362 4.584260 29 C 7.802108 3.615412 2.349622 4.947029 5.053666 30 C 6.869373 2.344347 3.607718 4.795137 4.628975 31 C 5.549657 1.353504 4.062811 3.679133 3.618206 32 H 8.067819 6.860648 6.600129 4.740100 3.123402 33 H 6.732809 3.329525 4.889440 4.256142 2.134221 34 H 4.165972 4.768262 5.749278 0.974507 3.208983 35 H 2.834715 2.249166 6.202049 3.358494 4.122433 36 H 2.452878 7.156744 10.634485 6.078842 6.866689 37 H 4.417815 8.635920 11.406392 6.613353 7.303911 38 H 6.771161 10.731199 12.757026 8.027103 8.817210 39 H 7.120512 9.729478 9.894510 5.846919 7.487093 40 H 4.918389 7.346844 8.079167 3.671596 5.635335 41 H 6.582612 4.511634 2.585962 2.263275 3.717669 42 H 8.834533 4.505998 2.589158 5.990013 6.016042 43 H 7.292294 2.556629 4.508672 5.761216 5.358869 44 H 4.096060 2.295676 6.139032 3.359561 2.079127 45 H 3.533133 3.836655 6.740517 2.705757 2.048250 46 H 4.207059 4.671893 5.543411 2.582486 5.136069 47 H 3.479822 4.401195 6.593250 3.918719 5.940868 48 H 4.618512 3.527612 4.881409 3.308086 5.218889 6 7 8 9 10 6 N 0.000000 7 N 2.258961 0.000000 8 N 4.480721 6.442323 0.000000 9 N 9.224506 11.340225 7.628545 0.000000 10 C 1.319578 1.359525 5.768841 10.033485 0.000000 11 C 2.201637 1.320649 5.661182 11.375033 2.088891 12 C 2.435558 3.602581 3.347881 10.004916 3.475039 13 C 3.281362 4.364213 2.969458 10.015969 4.256568 14 C 4.615653 5.857210 2.477464 10.048900 5.712620 15 C 5.709105 6.853816 3.165021 10.351520 6.723287 16 C 4.748713 6.427956 1.301727 8.885630 6.007945 17 C 6.099705 8.075508 2.308101 7.753036 7.416770 18 C 5.303798 7.402888 1.381218 6.859960 6.611762 19 C 8.298209 10.465366 6.487998 1.157941 9.188992 20 C 5.692270 7.917584 2.466503 5.385803 6.926798 21 C 6.608718 8.853048 3.731599 4.830876 7.807542 22 C 7.330199 9.584363 4.876934 3.508257 8.427995 23 C 7.241501 9.464156 5.082456 2.596067 8.247131 24 C 6.414938 8.594087 4.250941 3.508486 7.415823 25 C 5.584521 7.778388 2.869610 4.832025 6.711123 26 C 3.967765 4.256791 4.433972 11.371748 4.565888 27 C 4.310614 4.310907 5.216450 11.584811 4.640103 28 C 5.374492 4.840322 6.564942 12.913543 5.453618 29 C 6.066764 5.298443 7.223390 13.977197 6.132162 30 C 5.828643 5.250604 6.683638 13.809015 6.075508 31 C 4.846438 4.747549 5.347930 12.568593 5.340255 32 H 2.099625 2.152090 6.401732 9.770762 1.080735 33 H 3.229906 2.150840 6.133636 12.302970 3.150055 34 H 3.214962 4.976979 1.978393 8.180970 4.338428 35 H 5.108555 6.101249 3.321142 10.943503 6.142898 36 H 6.976519 8.974828 3.350913 7.705992 8.282589 37 H 6.978378 9.171771 4.068570 5.637149 8.201655 38 H 8.163902 10.401170 5.836196 3.487626 9.233855 39 H 6.667030 8.741265 4.893618 3.488127 7.547333 40 H 5.162420 7.249370 2.521314 5.647816 6.259633 41 H 4.110327 4.393470 4.984901 10.808627 4.449904 42 H 7.003248 6.005126 8.298492 14.987503 6.939951 43 H 6.625364 5.928071 7.431204 14.701395 6.848619 44 H 3.264249 3.970758 4.034482 10.905132 4.128688 45 H 2.521774 4.196562 2.733283 9.136099 3.756319 46 H 5.583640 6.872306 2.969362 9.614239 6.585441 47 H 6.624148 7.854252 3.464897 10.531826 7.700462 48 H 6.030039 6.831678 4.170031 11.309821 6.893881 11 12 13 14 15 11 C 0.000000 12 C 2.525539 0.000000 13 C 3.340243 1.550222 0.000000 14 C 4.755261 2.547471 1.559994 0.000000 15 C 5.827712 3.914172 2.551076 1.534635 0.000000 16 C 5.435554 2.957195 2.518868 1.506675 2.483425 17 C 7.217533 4.763647 4.810992 3.914223 4.677641 18 C 6.681525 4.355939 4.268560 3.669755 4.344518 19 C 10.414844 8.932731 8.936489 8.922532 9.255604 20 C 7.408624 5.333989 5.286945 4.936592 5.475956 21 C 8.396648 6.366134 6.523517 6.143173 6.765816 22 C 9.283597 7.445992 7.593391 7.342693 7.880256 23 C 9.285597 7.636246 7.628018 7.536972 7.919062 24 C 8.403977 6.804743 6.607901 6.600225 6.860095 25 C 7.419747 5.607884 5.351067 5.237355 5.549344 26 C 3.205639 2.506594 1.524044 2.531114 3.006268 27 C 3.594061 3.568894 2.537004 3.623662 3.675099 28 C 4.222352 4.698988 3.807084 4.768790 4.683352 29 C 4.521886 5.054508 4.348167 5.121124 5.136819 30 C 4.214174 4.367957 3.843215 4.414322 4.679332 31 C 3.558435 3.090533 2.553915 3.112134 3.643113 32 H 3.132500 4.460934 5.181945 6.619318 7.569199 33 H 1.081512 2.856675 3.538201 4.810451 5.840163 34 H 4.349632 2.645176 1.930946 2.509926 3.072586 35 H 4.876634 2.762286 2.165310 1.092964 2.159910 36 H 8.140408 5.720540 5.869082 4.950174 5.678635 37 H 8.631156 6.512792 6.806140 6.303744 7.042960 38 H 10.121885 8.305316 8.553273 8.274037 8.861368 39 H 8.659621 7.269644 6.957378 7.080640 7.202814 40 H 6.867515 5.128256 4.639750 4.613299 4.772125 41 H 3.907823 3.820805 2.739599 3.874941 3.818796 42 H 5.345512 6.099547 5.431113 6.172912 6.105862 43 H 4.866925 5.044425 4.688272 5.084947 5.396497 44 H 2.735723 1.091183 2.189048 2.810412 4.234234 45 H 3.311945 1.091430 2.178580 2.765646 4.189262 46 H 6.001835 4.198220 2.769577 2.164872 1.092010 47 H 6.786109 4.710529 3.502176 2.169688 1.091995 48 H 5.788650 4.239952 2.812395 2.173190 1.092293 16 17 18 19 20 16 C 0.000000 17 C 2.430144 0.000000 18 C 2.224410 1.367015 0.000000 19 C 7.737088 6.608600 5.702025 0.000000 20 C 3.595746 2.535362 1.474248 4.227863 0.000000 21 C 4.715803 3.024447 2.501943 3.721163 1.401082 22 C 5.972991 4.402348 3.774160 2.455011 2.421074 23 C 6.315427 5.195562 4.263909 1.438127 2.789736 24 C 5.540064 4.939128 3.765096 2.454971 2.421156 25 C 4.155896 3.758628 2.487240 3.722080 1.400477 26 C 3.861049 6.236628 5.758782 10.319319 6.777376 27 C 4.886722 7.252754 6.585394 10.596281 7.417703 28 C 6.136774 8.537968 7.935456 11.943601 8.799084 29 C 6.574707 8.974481 8.560527 12.967734 9.573653 30 C 5.854436 8.179614 7.946906 12.750025 9.092348 31 C 4.506590 6.814339 6.585643 11.490223 7.751972 32 H 6.803818 8.042709 7.146399 9.019565 7.254829 33 H 5.688219 7.594429 7.199475 11.311326 8.078157 34 H 2.489615 4.245285 3.229194 7.126918 3.829722 35 H 2.120830 4.259262 4.328706 9.803493 5.703581 36 H 3.488783 1.079884 2.209899 6.601183 2.936475 37 H 4.817793 2.735344 2.724646 4.588564 2.160833 38 H 6.861729 5.068616 4.649432 2.673529 3.405629 39 H 6.185541 5.879316 4.636450 2.673587 3.405831 40 H 3.776640 4.027037 2.685783 4.597540 2.150735 41 H 4.924847 7.180563 6.337168 9.863784 6.984122 42 H 7.639838 10.041205 9.638637 13.992840 10.647074 43 H 6.488216 8.720309 8.630960 13.624346 9.850464 44 H 3.343004 5.070549 4.941418 9.816104 6.062732 45 H 2.572140 3.924733 3.506161 8.052388 4.429357 46 H 2.757187 4.791250 4.174721 8.555063 5.069546 47 H 2.694885 4.493901 4.395691 9.427309 5.581369 48 H 3.437712 5.711436 5.399413 10.230236 6.521558 21 22 23 24 25 21 C 0.000000 22 C 1.385889 0.000000 23 C 2.407075 1.400058 0.000000 24 C 2.791693 2.429234 1.399084 0.000000 25 C 2.417365 2.792037 2.407326 1.386961 0.000000 26 C 8.037684 9.086098 9.048287 7.955593 6.740747 27 C 8.738643 9.656740 9.422531 8.216281 7.123974 28 C 10.120584 11.042661 10.790790 9.566184 8.494336 29 C 10.854254 11.875403 11.752289 10.586009 9.434034 30 C 10.304857 11.423379 11.461565 10.391458 9.153871 31 C 8.941890 10.081554 10.175395 9.154247 7.887387 32 H 8.053670 8.509153 8.219559 7.433159 6.916476 33 H 9.088929 10.063617 10.129224 9.235692 8.169266 34 H 5.154538 6.041094 5.872641 4.756903 3.574183 35 H 6.797890 8.069466 8.394503 7.545914 6.169909 36 H 2.925222 4.245531 5.260916 5.279503 4.283171 37 H 1.084664 2.135868 3.386981 3.876146 3.403894 38 H 2.149377 1.084016 2.156861 3.409709 3.876010 39 H 3.875814 3.409879 2.155897 1.084147 2.150518 40 H 3.397790 3.875807 3.392114 2.145315 1.083806 41 H 8.326347 9.129789 8.761895 7.500550 6.509475 42 H 11.933568 12.945121 12.795890 11.610231 10.478471 43 H 11.012781 12.183349 12.307249 11.286282 10.016682 44 H 7.008513 8.169276 8.489179 7.733000 6.498389 45 H 5.363814 6.455107 6.741108 6.029366 4.847206 46 H 6.426514 7.412282 7.281505 6.126309 4.894790 47 H 6.781011 7.934742 8.076279 7.110912 5.798500 48 H 7.826235 8.927242 8.916787 7.806295 6.524331 26 27 28 29 30 26 C 0.000000 27 C 1.394305 0.000000 28 C 2.403717 1.386419 0.000000 29 C 2.824476 2.432406 1.385491 0.000000 30 C 2.444382 2.791707 2.382293 1.391315 0.000000 31 C 1.394870 2.381502 2.718992 2.393256 1.384747 32 H 5.533553 5.463937 6.245391 7.015330 7.070065 33 H 3.045460 3.540523 3.908720 3.885154 3.429804 34 H 3.199804 3.616916 5.002840 5.884127 5.639045 35 H 2.742895 4.022088 4.969645 5.021514 4.065791 36 H 7.287811 8.326818 9.605592 10.008769 9.167478 37 H 8.325629 9.165398 10.529392 11.146944 10.473817 38 H 10.059802 10.675468 12.061616 12.862945 12.364298 39 H 8.192518 8.270997 9.572767 10.687024 10.632742 40 H 5.931802 6.199195 7.549982 8.541621 8.354553 41 H 2.150729 1.082298 2.146979 3.405942 3.873849 42 H 3.907481 3.405889 2.145258 1.083303 2.165914 43 H 3.410214 3.874674 3.380837 2.166456 1.083590 44 H 2.746636 3.990737 4.917962 4.969514 4.035251 45 H 3.457238 4.471222 5.688461 6.113829 5.417588 46 H 3.346767 3.693306 4.799262 5.515498 5.289044 47 H 4.007577 4.730799 5.656449 5.989861 5.435313 48 H 2.667865 3.178268 3.938563 4.280527 3.910373 31 32 33 34 35 31 C 0.000000 32 H 6.376125 0.000000 33 H 2.972008 4.165262 0.000000 34 H 4.434449 4.967219 4.925803 0.000000 35 H 2.796514 7.125328 4.719756 3.515343 0.000000 36 H 7.806308 8.864362 8.519221 5.285986 5.202158 37 H 9.092294 8.517773 9.253135 5.683254 6.804863 38 H 11.008873 9.276979 10.903325 7.064957 8.938448 39 H 9.468178 7.469347 9.522303 5.037778 8.088842 40 H 7.144377 6.523521 7.583388 2.784211 5.628818 41 H 3.371780 5.125760 4.129724 3.185779 4.516187 42 H 3.388265 7.773676 4.647181 6.937147 6.028282 43 H 2.134538 7.863110 3.942197 6.556815 4.533904 44 H 2.799865 5.164943 2.693828 3.630948 2.579696 45 H 4.099161 4.604596 3.798364 2.525797 3.094594 46 H 4.287722 7.320686 6.177289 2.624816 3.062901 47 H 4.441992 8.546621 6.759465 3.894416 2.515084 48 H 3.111238 7.777559 5.647366 3.726534 2.483588 36 37 38 39 40 36 H 0.000000 37 H 2.305874 0.000000 38 H 4.709547 2.464264 0.000000 39 H 6.293777 4.960232 4.302378 0.000000 40 H 4.752995 4.298248 4.959796 2.479200 0.000000 41 H 8.257371 8.865805 10.171515 7.450555 5.537175 42 H 11.070956 12.230042 13.937002 11.672242 9.566712 43 H 9.656314 11.096024 13.091039 11.581819 9.261661 44 H 5.956982 7.007383 8.971495 8.261814 6.071456 45 H 4.830822 5.473077 7.276194 6.601490 4.539576 46 H 5.804241 6.862045 8.439562 6.354400 4.009959 47 H 5.387390 6.969337 8.868166 7.527617 5.132755 48 H 6.710190 8.105770 9.918929 8.071955 5.681561 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956933 2.528904 0.000000 44 H 4.484995 5.966860 4.506887 0.000000 45 H 4.552365 7.169271 6.066730 1.777981 0.000000 46 H 3.521829 6.478458 6.125869 4.755204 4.377865 47 H 4.895706 6.910310 6.019974 4.915334 4.848768 48 H 3.518572 5.183022 4.621277 4.442126 4.752392 46 47 48 46 H 0.000000 47 H 1.776399 0.000000 48 H 1.776189 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): 0.2358545 0.0722491 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8267223564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.002347 0.000793 -0.000532 Rot= 1.000000 -0.000019 -0.000026 0.000054 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 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2041 998. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275711 A.U. after 7 cycles NFock= 7 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 0.000010795 -0.000004305 -0.000008975 2 9 0.000009306 0.000001654 -0.000010125 3 9 0.000030544 -0.000003332 -0.000021472 4 8 0.000013264 -0.000024759 0.000004633 5 7 -0.000022996 0.000088772 0.000002390 6 7 0.000025275 -0.000019486 0.000021924 7 7 0.000019545 0.000010893 0.000003191 8 7 -0.000021488 0.000002321 -0.000002072 9 7 -0.000022438 0.000017747 -0.000016808 10 6 -0.000032593 -0.000004612 -0.000010394 11 6 -0.000014734 -0.000059158 0.000008718 12 6 0.000006488 -0.000081144 -0.000024744 13 6 -0.000061384 0.000081820 -0.000026991 14 6 0.000026090 -0.000013364 0.000002481 15 6 0.000023126 0.000012139 0.000020595 16 6 0.000018775 -0.000015612 0.000004214 17 6 -0.000003876 0.000001388 -0.000005416 18 6 0.000008983 -0.000007255 0.000003870 19 6 0.000047380 -0.000030167 0.000030457 20 6 0.000011864 -0.000004775 0.000007562 21 6 0.000007827 -0.000006416 -0.000040808 22 6 0.000031564 -0.000012437 -0.000019282 23 6 -0.000032326 0.000017918 -0.000001705 24 6 -0.000005031 0.000002150 0.000020743 25 6 -0.000025413 0.000014035 0.000012721 26 6 0.000008942 -0.000019225 0.000008185 27 6 0.000020955 -0.000004823 -0.000008428 28 6 -0.000063008 0.000013488 0.000056672 29 6 0.000028635 -0.000000843 -0.000023870 30 6 0.000004648 -0.000005447 0.000001738 31 6 -0.000025635 0.000007081 0.000027612 32 1 -0.000002763 0.000008277 -0.000000690 33 1 0.000001005 0.000015172 0.000002372 34 1 -0.000000390 -0.000000217 -0.000004125 35 1 -0.000008401 0.000003902 -0.000001452 36 1 0.000002755 0.000001979 -0.000002212 37 1 -0.000004862 -0.000001123 -0.000000569 38 1 0.000003905 -0.000002244 -0.000002319 39 1 -0.000002328 0.000002455 0.000005600 40 1 -0.000002702 0.000003354 -0.000003907 41 1 0.000002134 0.000005773 -0.000005037 42 1 -0.000004994 0.000001381 0.000005990 43 1 -0.000001380 -0.000000637 -0.000002332 44 1 -0.000005364 0.000013703 -0.000015022 45 1 0.000011466 0.000001313 0.000011632 46 1 -0.000004981 0.000001584 -0.000004748 47 1 -0.000010138 -0.000008215 -0.000000183 48 1 0.000003953 -0.000000703 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088772 RMS 0.000021117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037398 RMS 0.000009405 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= -2.74D-07 DEPred=-2.36D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.54D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00278 0.00302 0.00724 0.00951 Eigenvalues --- 0.01060 0.01107 0.01250 0.01491 0.01639 Eigenvalues --- 0.01791 0.01809 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 0.03011 Eigenvalues --- 0.03743 0.04452 0.04859 0.05013 0.05431 Eigenvalues --- 0.05575 0.05658 0.05665 0.05875 0.06515 Eigenvalues --- 0.07033 0.08021 0.08469 0.09363 0.12690 Eigenvalues --- 0.15557 0.15908 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 0.17409 Eigenvalues --- 0.18566 0.19470 0.20633 0.22021 0.22375 Eigenvalues --- 0.22580 0.22974 0.23443 0.23520 0.23963 Eigenvalues --- 0.24211 0.24562 0.24772 0.24847 0.24990 Eigenvalues --- 0.25004 0.25084 0.25216 0.25964 0.26368 Eigenvalues --- 0.26451 0.28765 0.28902 0.29430 0.30630 Eigenvalues --- 0.31073 0.32952 0.34096 0.34503 0.34577 Eigenvalues --- 0.34592 0.34640 0.34907 0.35028 0.35356 Eigenvalues --- 0.35433 0.35494 0.35537 0.35542 0.35561 Eigenvalues --- 0.35626 0.35755 0.35816 0.36073 0.36446 Eigenvalues --- 0.37966 0.39549 0.40104 0.41940 0.42562 Eigenvalues --- 0.43093 0.43355 0.44723 0.45806 0.46707 Eigenvalues --- 0.46820 0.46890 0.47101 0.47210 0.47542 Eigenvalues --- 0.47815 0.48190 0.49634 0.50140 0.52868 Eigenvalues --- 0.53323 0.53592 0.54293 0.56183 0.60234 Eigenvalues --- 0.64885 0.67501 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=-1.82646674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50570 -0.33101 -0.14146 -0.02037 -0.02399 RFO-DIIS coefs: -0.05182 0.04640 0.02577 -0.00747 -0.00175 Iteration 1 RMS(Cart)= 0.00082115 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27708 -0.00001 -0.00002 -0.00003 -0.00005 3.27703 R2 3.24461 -0.00000 -0.00001 -0.00001 -0.00003 3.24458 R3 2.55775 -0.00001 -0.00004 -0.00001 -0.00005 2.55770 R4 2.53949 0.00004 0.00005 0.00004 0.00009 2.53959 R5 2.65581 0.00002 0.00008 0.00000 0.00008 2.65590 R6 1.84155 -0.00000 -0.00002 -0.00001 -0.00002 1.84153 R7 2.54748 0.00002 -0.00002 0.00007 0.00005 2.54753 R8 2.54204 -0.00003 -0.00000 -0.00006 -0.00006 2.54198 R9 2.73974 0.00001 0.00007 0.00000 0.00008 2.73982 R10 2.49364 -0.00001 -0.00002 -0.00000 -0.00003 2.49362 R11 2.56913 -0.00001 0.00004 -0.00003 0.00001 2.56914 R12 2.49566 0.00001 0.00001 0.00003 0.00004 2.49570 R13 2.45991 -0.00002 0.00002 -0.00003 -0.00001 2.45990 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61013 R15 2.18819 -0.00003 0.00002 -0.00003 -0.00001 2.18818 R16 2.04229 -0.00000 -0.00001 0.00001 -0.00000 2.04229 R17 2.04376 0.00000 -0.00000 0.00001 0.00000 2.04377 R18 2.92950 -0.00004 -0.00003 -0.00007 -0.00010 2.92940 R19 2.06204 0.00001 -0.00001 0.00004 0.00002 2.06206 R20 2.06250 0.00001 -0.00001 0.00002 0.00001 2.06252 R21 2.94796 -0.00002 0.00008 -0.00008 0.00000 2.94797 R22 2.88003 -0.00003 -0.00011 -0.00002 -0.00013 2.87990 R23 2.90004 -0.00002 -0.00006 -0.00004 -0.00010 2.89994 R24 2.84720 -0.00001 -0.00009 0.00004 -0.00004 2.84716 R25 2.06540 0.00001 -0.00003 0.00003 0.00000 2.06541 R26 2.06360 -0.00001 -0.00002 -0.00001 -0.00003 2.06357 R27 2.06357 0.00001 0.00001 0.00003 0.00003 2.06361 R28 2.06413 -0.00000 -0.00001 0.00001 -0.00000 2.06413 R29 2.58328 0.00000 0.00002 -0.00000 0.00001 2.58329 R30 2.04069 -0.00000 -0.00001 0.00000 -0.00001 2.04068 R31 2.78593 -0.00001 0.00003 -0.00003 -0.00000 2.78592 R32 2.71767 0.00003 -0.00001 0.00006 0.00005 2.71772 R33 2.64766 -0.00003 -0.00001 -0.00005 -0.00006 2.64761 R34 2.64652 -0.00003 -0.00002 -0.00003 -0.00006 2.64646 R35 2.61895 0.00001 0.00004 -0.00001 0.00003 2.61898 R36 2.04972 0.00000 -0.00002 0.00002 0.00000 2.04972 R37 2.64573 -0.00004 -0.00003 -0.00004 -0.00007 2.64566 R38 2.04849 -0.00000 -0.00002 0.00001 -0.00001 2.04848 R39 2.64389 -0.00002 -0.00001 -0.00002 -0.00003 2.64386 R40 2.62098 0.00001 0.00004 -0.00001 0.00003 2.62101 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 0.00002 2.63488 R44 2.63592 0.00001 -0.00004 0.00004 0.00000 2.63592 R45 2.61995 -0.00002 -0.00004 -0.00002 -0.00006 2.61989 R46 2.04525 -0.00000 0.00002 -0.00002 -0.00000 2.04525 R47 2.61820 -0.00001 0.00002 -0.00003 -0.00002 2.61818 R48 2.62920 0.00000 -0.00002 0.00001 -0.00001 2.62920 R49 2.04715 -0.00001 0.00001 -0.00002 -0.00001 2.04714 R50 2.61679 0.00001 0.00004 0.00000 0.00004 2.61683 R51 2.04769 0.00000 -0.00001 0.00001 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00005 0.00005 -0.00000 1.56245 A2 1.86861 -0.00000 0.00022 -0.00019 0.00003 1.86865 A3 1.91398 0.00001 0.00006 -0.00003 0.00002 1.91401 A4 2.11170 -0.00001 -0.00019 0.00004 -0.00015 2.11155 A5 2.25550 0.00001 0.00011 -0.00003 0.00008 2.25558 A6 1.79087 -0.00002 -0.00011 0.00006 -0.00005 1.79081 A7 1.78720 -0.00001 -0.00012 0.00007 -0.00005 1.78715 A8 1.95437 0.00001 -0.00005 0.00003 -0.00002 1.95435 A9 2.00619 0.00002 0.00014 -0.00008 0.00006 2.00625 A10 2.12423 -0.00000 -0.00005 0.00006 0.00002 2.12424 A11 2.15275 -0.00001 -0.00009 0.00002 -0.00008 2.15267 A12 1.92651 0.00000 0.00003 -0.00002 0.00002 1.92652 A13 2.14306 0.00001 -0.00006 0.00008 0.00002 2.14308 A14 2.21359 -0.00001 0.00003 -0.00007 -0.00004 2.21355 A15 1.94475 0.00002 -0.00006 0.00009 0.00003 1.94479 A16 1.90242 -0.00001 0.00006 -0.00010 -0.00005 1.90238 A17 1.85988 -0.00002 -0.00013 -0.00004 -0.00017 1.85971 A18 1.93278 -0.00001 0.00013 -0.00009 0.00003 1.93281 A19 1.91811 0.00000 -0.00002 0.00008 0.00007 1.91818 A20 1.90412 0.00001 0.00001 0.00007 0.00008 1.90419 A21 1.91253 0.00001 -0.00009 0.00006 -0.00003 1.91250 A22 1.93174 -0.00002 -0.00014 -0.00012 -0.00025 1.93149 A23 1.86737 -0.00001 0.00005 -0.00010 -0.00004 1.86733 A24 1.91955 -0.00001 0.00007 -0.00000 0.00007 1.91962 A25 1.90661 -0.00000 0.00002 0.00009 0.00011 1.90672 A26 1.92523 0.00002 0.00008 0.00007 0.00015 1.92537 A27 1.93808 0.00001 0.00001 -0.00002 -0.00001 1.93807 A28 1.92741 -0.00000 -0.00033 0.00018 -0.00016 1.92725 A29 1.88701 -0.00000 0.00013 -0.00006 0.00007 1.88708 A30 1.91081 -0.00001 0.00017 -0.00010 0.00007 1.91087 A31 1.90979 0.00000 0.00001 0.00000 0.00002 1.90981 A32 1.88992 0.00000 0.00001 0.00000 0.00002 1.88993 A33 1.91756 0.00001 0.00017 -0.00004 0.00013 1.91769 A34 1.92420 -0.00000 -0.00010 0.00003 -0.00007 1.92413 A35 1.92874 -0.00000 -0.00010 0.00004 -0.00007 1.92867 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89912 -0.00000 0.00004 -0.00003 0.00001 1.89913 A38 1.89383 0.00000 -0.00002 0.00000 -0.00001 1.89382 A39 1.98790 0.00000 0.00007 -0.00005 0.00002 1.98793 A40 2.13708 -0.00001 -0.00001 -0.00002 -0.00002 2.13705 A41 2.15801 0.00001 -0.00005 0.00006 0.00001 2.15801 A42 1.92597 -0.00000 0.00005 -0.00005 0.00000 1.92598 A43 2.10951 0.00000 -0.00002 0.00002 -0.00000 2.10951 A44 2.24745 0.00000 -0.00003 0.00003 -0.00000 2.24745 A45 1.99399 -0.00001 -0.00002 0.00002 -0.00001 1.99399 A46 2.08484 -0.00000 0.00001 -0.00002 -0.00001 2.08483 A47 2.20427 0.00001 0.00001 0.00000 0.00002 2.20429 A48 2.11061 0.00001 0.00006 -0.00002 0.00004 2.11065 A49 2.09076 0.00000 -0.00003 0.00002 -0.00001 2.09074 A50 2.08182 -0.00001 -0.00003 -0.00000 -0.00003 2.08179 A51 2.10517 0.00001 0.00001 0.00000 0.00002 2.10519 A52 2.09819 -0.00000 -0.00001 0.00000 -0.00000 2.09818 A53 2.07968 -0.00000 -0.00000 -0.00001 -0.00001 2.07967 A54 2.08633 0.00001 -0.00001 0.00002 0.00001 2.08635 A55 2.10276 -0.00000 -0.00001 -0.00000 -0.00001 2.10275 A56 2.09406 -0.00001 0.00001 -0.00002 -0.00001 2.09405 A57 2.09017 0.00001 -0.00000 0.00003 0.00002 2.09019 A58 2.09129 0.00000 -0.00001 0.00002 0.00000 2.09130 A59 2.10171 -0.00002 0.00001 -0.00004 -0.00003 2.10169 A60 2.08657 0.00001 -0.00002 0.00003 0.00001 2.08658 A61 2.09374 -0.00001 0.00002 -0.00003 -0.00000 2.09373 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10471 0.00000 0.00003 -0.00001 0.00002 2.10473 A64 2.08372 -0.00001 -0.00007 0.00001 -0.00006 2.08366 A65 2.09473 0.00000 0.00004 -0.00000 0.00004 2.09477 A66 2.10656 -0.00001 0.00004 -0.00003 0.00001 2.10657 A67 2.12960 -0.00000 -0.00005 0.00001 -0.00004 2.12956 A68 2.04663 0.00001 0.00001 0.00001 0.00002 2.04665 A69 2.08799 -0.00001 -0.00001 -0.00003 -0.00004 2.08795 A70 2.09483 0.00001 0.00005 0.00003 0.00007 2.09490 A71 2.10036 -0.00000 -0.00004 0.00000 -0.00003 2.10032 A72 2.06801 -0.00001 -0.00002 -0.00001 -0.00003 2.06798 A73 2.07385 -0.00001 0.00001 -0.00005 -0.00004 2.07381 A74 2.14133 0.00002 0.00000 0.00006 0.00007 2.14140 A75 2.06243 -0.00001 0.00001 -0.00005 -0.00004 2.06240 A76 2.09751 0.00001 0.00001 0.00005 0.00005 2.09756 A77 2.12324 0.00000 -0.00002 -0.00000 -0.00002 2.12322 A78 2.07881 0.00001 -0.00001 0.00003 0.00002 2.07883 A79 2.12375 -0.00000 -0.00002 -0.00002 -0.00004 2.12371 A80 2.08062 -0.00000 0.00004 -0.00002 0.00002 2.08064 A81 2.07849 0.00001 -0.00002 0.00005 0.00003 2.07852 A82 2.05546 -0.00000 0.00002 -0.00002 0.00000 2.05546 A83 2.14917 -0.00001 -0.00000 -0.00003 -0.00003 2.14914 A84 3.14164 -0.00001 -0.00008 -0.00001 -0.00009 3.14155 A85 3.14203 -0.00000 -0.00029 0.00011 -0.00018 3.14185 D1 -0.00029 0.00000 -0.00042 0.00053 0.00011 -0.00018 D2 3.12064 0.00000 0.00013 0.00035 0.00047 3.12112 D3 0.00722 -0.00000 0.00035 -0.00050 -0.00015 0.00707 D4 -3.11236 -0.00000 0.00014 -0.00031 -0.00017 -3.11253 D5 1.23679 -0.00000 -0.00029 0.00030 0.00001 1.23681 D6 -0.88314 0.00001 -0.00023 0.00034 0.00011 -0.88303 D7 -2.98129 -0.00000 -0.00028 0.00039 0.00011 -2.98118 D8 0.00601 0.00000 0.00010 0.00010 0.00021 0.00621 D9 3.08565 -0.00001 -0.00032 -0.00021 -0.00054 3.08511 D10 -0.00722 -0.00000 -0.00007 -0.00018 -0.00025 -0.00746 D11 -3.14044 0.00000 0.00011 -0.00004 0.00007 -3.14036 D12 -3.08024 0.00001 0.00042 0.00017 0.00059 -3.07965 D13 0.06973 0.00001 0.00060 0.00031 0.00091 0.07064 D14 -1.57199 0.00000 0.00011 0.00003 0.00014 -1.57185 D15 2.57297 0.00000 -0.00005 0.00016 0.00011 2.57308 D16 0.52031 0.00001 -0.00002 0.00016 0.00014 0.52045 D17 1.49426 -0.00001 -0.00042 -0.00035 -0.00077 1.49350 D18 -0.64396 -0.00001 -0.00058 -0.00022 -0.00080 -0.64476 D19 -2.69662 -0.00000 -0.00055 -0.00022 -0.00077 -2.69739 D20 -0.00306 -0.00000 -0.00011 0.00000 -0.00011 -0.00317 D21 3.13179 -0.00000 0.00001 -0.00013 -0.00012 3.13166 D22 -0.00107 -0.00000 0.00007 -0.00010 -0.00003 -0.00110 D23 -3.13580 0.00000 -0.00005 0.00003 -0.00002 -3.13581 D24 0.00490 0.00000 0.00000 0.00016 0.00017 0.00507 D25 3.13770 -0.00000 -0.00019 0.00002 -0.00017 3.13753 D26 -0.00674 -0.00000 0.00037 -0.00041 -0.00004 -0.00678 D27 -3.12739 -0.00000 -0.00019 -0.00022 -0.00041 -3.12779 D28 0.01265 -0.00000 -0.00009 0.00001 -0.00008 0.01257 D29 3.14118 0.00000 -0.00019 0.00019 -0.00000 3.14118 D30 0.94830 0.00000 -0.00009 -0.00020 -0.00029 0.94801 D31 3.07556 -0.00001 -0.00027 -0.00031 -0.00058 3.07498 D32 -1.09226 0.00001 -0.00012 -0.00017 -0.00029 -1.09255 D33 3.06898 -0.00000 0.00003 -0.00033 -0.00030 3.06868 D34 -1.08695 -0.00002 -0.00015 -0.00044 -0.00059 -1.08754 D35 1.02842 0.00000 0.00000 -0.00030 -0.00030 1.02811 D36 -1.10922 0.00001 0.00011 -0.00026 -0.00014 -1.10936 D37 1.01804 -0.00001 -0.00007 -0.00036 -0.00043 1.01760 D38 3.13340 0.00001 0.00008 -0.00022 -0.00014 3.13326 D39 -1.01013 0.00001 0.00027 0.00011 0.00038 -1.00975 D40 1.11297 0.00000 0.00026 0.00009 0.00036 1.11332 D41 -3.10542 0.00000 0.00017 0.00016 0.00033 -3.10509 D42 -3.12592 0.00001 0.00043 0.00012 0.00054 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-1.09537 0.00000 0.00087 -0.00004 0.00083 -1.09454 D62 0.99815 0.00000 0.00072 0.00001 0.00073 0.99888 D63 2.35243 -0.00000 -0.00177 0.00018 -0.00159 2.35084 D64 -0.81185 -0.00000 -0.00117 -0.00002 -0.00119 -0.81304 D65 -1.79161 -0.00000 -0.00186 0.00020 -0.00166 -1.79327 D66 1.32729 0.00000 -0.00126 0.00000 -0.00126 1.32603 D67 0.28941 -0.00000 -0.00174 0.00015 -0.00159 0.28782 D68 -2.87487 0.00000 -0.00114 -0.00005 -0.00119 -2.87607 D69 -0.01264 0.00000 -0.00023 0.00039 0.00016 -0.01248 D70 -3.14012 0.00000 -0.00011 0.00019 0.00008 -3.14004 D71 3.10472 0.00000 0.00000 0.00019 0.00019 3.10491 D72 -0.02276 0.00000 0.00011 -0.00001 0.00010 -0.02266 D73 2.85954 0.00000 0.00052 0.00018 0.00071 2.86025 D74 -0.28322 0.00000 0.00052 0.00019 0.00071 -0.28251 D75 -0.29683 0.00001 0.00040 0.00039 0.00079 -0.29604 D76 2.84360 0.00001 0.00040 0.00040 0.00080 2.84439 D77 3.12897 0.00000 0.00006 0.00002 0.00008 3.12905 D78 -0.03099 0.00000 0.00010 0.00001 0.00011 -0.03088 D79 -0.01146 0.00000 0.00006 0.00002 0.00008 -0.01139 D80 3.11177 0.00000 0.00010 -0.00000 0.00010 3.11187 D81 -3.13244 -0.00000 -0.00004 -0.00002 -0.00006 -3.13251 D82 0.00127 -0.00000 -0.00002 -0.00002 -0.00004 0.00123 D83 0.00800 -0.00000 -0.00004 -0.00001 -0.00006 0.00795 D84 -3.14147 -0.00000 -0.00002 -0.00001 -0.00003 -3.14150 D85 0.00702 -0.00000 -0.00003 -0.00001 -0.00004 0.00698 D86 3.13934 -0.00000 -0.00002 -0.00001 -0.00003 3.13932 D87 -3.11640 -0.00000 -0.00007 0.00000 -0.00006 -3.11646 D88 0.01592 -0.00000 -0.00006 0.00001 -0.00005 0.01587 D89 3.13870 -0.00000 -0.00003 0.00001 -0.00002 3.13868 D90 0.00094 0.00000 -0.00002 0.00001 -0.00001 0.00093 D91 0.00633 -0.00000 -0.00004 0.00000 -0.00003 0.00630 D92 -3.13143 0.00000 -0.00003 0.00001 -0.00003 -3.13145 D93 3.14108 0.00000 0.00004 -0.00000 0.00004 3.14112 D94 0.00302 0.00000 0.00002 0.00002 0.00003 0.00305 D95 -0.00434 0.00000 0.00004 -0.00001 0.00003 -0.00431 D96 3.14077 0.00000 0.00001 0.00001 0.00002 3.14080 D97 -0.00019 0.00000 -0.00001 0.00001 0.00000 -0.00019 D98 -3.13385 -0.00000 -0.00003 0.00001 -0.00002 -3.13388 D99 3.13786 0.00000 0.00002 -0.00001 0.00001 3.13787 D100 0.00420 -0.00000 -0.00000 -0.00001 -0.00002 0.00418 D101 -3.11109 0.00000 0.00007 0.00005 0.00012 -3.11097 D102 0.02591 0.00000 0.00011 -0.00002 0.00010 0.02601 D103 0.00055 -0.00000 -0.00002 0.00000 -0.00002 0.00053 D104 3.13756 -0.00000 0.00002 -0.00007 -0.00005 3.13752 D105 -0.01944 0.00000 -0.00009 0.00005 -0.00005 -0.01949 D106 3.10952 -0.00000 -0.00004 -0.00004 -0.00008 3.10943 D107 -3.13066 0.00000 0.00000 0.00010 0.00010 -3.13056 D108 -0.00171 0.00000 0.00006 0.00001 0.00006 -0.00164 D109 3.14034 -0.00000 0.00001 -0.00006 -0.00005 3.14029 D110 0.00091 0.00000 -0.00005 0.00003 -0.00002 0.00089 D111 0.00335 0.00000 -0.00003 0.00001 -0.00002 0.00333 D112 -3.13609 0.00000 -0.00009 0.00010 0.00001 -3.13608 D113 -3.14068 0.00000 0.00003 0.00002 0.00005 -3.14063 D114 0.00029 0.00000 -0.00004 0.00008 0.00004 0.00033 D115 -0.00125 0.00000 0.00009 -0.00007 0.00002 -0.00123 D116 3.13972 0.00000 0.00002 -0.00000 0.00001 3.13973 D117 0.00012 0.00000 -0.00006 0.00007 0.00002 0.00014 D118 3.14051 -0.00000 -0.00008 0.00005 -0.00003 3.14048 D119 -3.14083 0.00000 0.00002 0.00001 0.00003 -3.14081 D120 -0.00045 -0.00000 -0.00001 -0.00002 -0.00002 -0.00047 D121 3.13049 -0.00000 0.00004 -0.00014 -0.00010 3.13039 D122 0.00138 -0.00000 -0.00002 -0.00005 -0.00006 0.00132 D123 -0.00992 -0.00000 0.00006 -0.00011 -0.00005 -0.00998 D124 -3.13904 -0.00000 0.00001 -0.00002 -0.00001 -3.13905 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005863 0.000006 NO RMS Displacement 0.000821 0.000004 NO Predicted change in Energy=-8.959907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962990 7.947347 6.664731 2 9 0 -2.011635 10.802922 2.889616 3 9 0 2.350663 9.529850 -0.057251 4 8 0 1.106985 8.410659 4.442167 5 7 0 1.133996 11.170563 5.057692 6 7 0 2.182561 10.901121 5.860977 7 7 0 2.701234 12.556206 4.413656 8 7 0 -0.482992 7.355732 6.490431 9 7 0 3.712682 4.225049 12.039287 10 6 0 3.095143 11.756167 5.439860 11 6 0 1.461819 12.153385 4.199763 12 6 0 -0.086933 10.392781 5.137989 13 6 0 -0.045044 9.172716 4.182629 14 6 0 -1.330221 8.307653 4.365866 15 6 0 -1.303190 7.079113 3.446683 16 6 0 -1.463214 7.860593 5.798503 17 6 0 -2.194562 7.256081 8.035722 18 6 0 -0.875904 7.013154 7.769503 19 6 0 2.938037 4.698273 11.320400 20 6 0 0.107543 6.424476 8.696702 21 6 0 -0.142196 6.373658 10.074380 22 6 0 0.780373 5.805423 10.938505 23 6 0 1.975760 5.285761 10.427557 24 6 0 2.241690 5.338640 9.055013 25 6 0 1.309475 5.905958 8.198957 26 6 0 0.061085 9.664503 2.744094 27 6 0 1.175381 9.353363 1.965853 28 6 0 1.265985 9.842729 0.671875 29 6 0 0.286704 10.641154 0.103465 30 6 0 -0.829868 10.957608 0.870844 31 6 0 -0.920271 10.467429 2.162792 32 1 0 4.075545 11.808914 5.891542 33 1 0 0.774029 12.537665 3.458854 34 1 0 0.973755 7.975258 5.303744 35 1 0 -2.195553 8.927769 4.118413 36 1 0 -2.751001 7.051647 8.938344 37 1 0 -1.055654 6.795518 10.479504 38 1 0 0.585767 5.769200 12.004288 39 1 0 3.170080 4.934649 8.667416 40 1 0 1.504496 5.944445 7.133535 41 1 0 1.965723 8.736593 2.373676 42 1 0 0.400104 11.002841 -0.911354 43 1 0 -1.629162 11.578367 0.483607 44 1 0 -0.935201 11.038014 4.903849 45 1 0 -0.171516 10.052613 6.171606 46 1 0 -0.415271 6.478724 3.655442 47 1 0 -2.191055 6.464873 3.610682 48 1 0 -1.282540 7.385852 2.398548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828134 0.000000 3 F 8.713453 5.416122 0.000000 4 O 4.660380 4.226006 4.800425 0.000000 5 N 5.454997 3.838060 5.507710 2.827839 0.000000 6 N 5.987278 5.141002 6.077340 3.061418 1.348093 7 N 7.641490 5.254316 5.410244 4.441622 2.188841 8 N 2.555539 5.213994 7.458453 2.799336 4.384099 9 N 9.343766 12.639331 13.278638 9.056778 10.180003 10 C 7.260055 5.787192 5.977371 4.017535 2.082086 11 C 6.583750 3.950332 5.078893 3.767315 1.345158 12 C 4.072198 2.987955 5.803193 2.416281 1.449848 13 C 4.022035 2.863029 4.882985 1.405439 2.479368 14 C 2.842628 2.978255 5.882740 2.440575 3.840214 15 C 3.723520 3.831314 5.624438 2.927959 5.027443 16 C 1.734129 4.173690 7.184840 2.957726 4.272026 17 C 1.716959 6.252676 9.556428 5.014669 5.938951 18 C 2.539521 6.282159 8.831907 4.117771 5.355153 19 C 8.188642 11.525802 12.374978 8.027743 9.185130 20 C 3.984497 7.575220 9.555450 4.800508 6.068059 21 C 4.696710 8.644884 10.900726 6.118141 7.057345 22 C 6.071718 9.876990 11.715111 7.006878 7.968296 23 C 6.755305 10.156719 11.317422 6.807691 8.010925 24 C 6.293448 9.271530 10.030527 5.657138 7.156597 25 C 4.977457 7.949788 9.076433 4.519735 6.133058 26 C 5.240710 2.369249 3.620474 2.355734 2.961772 27 C 6.417356 3.620998 2.346355 2.650566 3.586558 28 C 7.575687 4.072240 1.343892 4.036237 4.584317 29 C 7.801751 3.615407 2.349629 4.946949 5.053964 30 C 6.868843 2.344342 3.607719 4.795070 4.629450 31 C 5.548961 1.353478 4.062839 3.679078 3.618682 32 H 8.065389 6.861293 6.599810 4.739322 3.123381 33 H 6.731566 3.330659 4.888326 4.255578 2.134204 34 H 4.165457 4.768255 5.749165 0.974495 3.208769 35 H 2.834418 2.249437 6.202157 3.358419 4.122896 36 H 2.452862 7.155825 10.634340 6.078370 6.864265 37 H 4.417820 8.635947 11.406260 6.613254 7.302851 38 H 6.771180 10.731361 12.756883 8.027120 8.816489 39 H 7.120509 9.729839 9.894803 5.847370 7.487481 40 H 4.918315 7.347028 8.079513 3.672015 5.635487 41 H 6.582422 4.511684 2.585893 2.263254 3.717516 42 H 8.834224 4.505977 2.589185 5.989931 6.016331 43 H 7.291756 2.556654 4.508654 5.761169 5.359441 44 H 4.094491 2.295891 6.138728 3.359564 2.079137 45 H 3.530956 3.836726 6.740425 2.705834 2.048164 46 H 4.207558 4.672638 5.544714 2.582358 5.136135 47 H 3.481497 4.401226 6.593559 3.918484 5.940818 48 H 4.619470 3.528327 4.881377 3.307029 5.218691 6 7 8 9 10 6 N 0.000000 7 N 2.258997 0.000000 8 N 4.480085 6.441834 0.000000 9 N 9.224029 11.339376 7.628543 0.000000 10 C 1.319564 1.359529 5.768065 10.032524 0.000000 11 C 2.201651 1.320668 5.661000 11.374666 2.088867 12 C 2.435512 3.602630 3.348078 10.005294 3.474989 13 C 3.281228 4.363877 2.969710 10.016336 4.256245 14 C 4.615308 5.857057 2.477444 10.048877 5.712229 15 C 5.708503 6.853393 3.164434 10.350725 6.722567 16 C 4.747672 6.427225 1.301724 8.885633 6.006891 17 C 6.097134 8.073383 2.308101 7.753143 7.414193 18 C 5.302166 7.401558 1.381219 6.860008 6.610040 19 C 8.297672 10.464526 6.487999 1.157936 9.187998 20 C 5.690992 7.916428 2.466496 5.385850 6.925295 21 C 6.607206 8.851711 3.731663 4.830886 7.805802 22 C 7.328953 9.583133 4.876978 3.508239 8.426424 23 C 7.240766 9.463229 5.082441 2.596090 8.245987 24 C 6.414558 8.593406 4.250839 3.508532 7.415010 25 C 5.583912 7.777615 2.869467 4.832080 6.710154 26 C 3.967977 4.256733 4.434127 11.372002 4.565930 27 C 4.310679 4.310240 5.216564 11.584972 4.639793 28 C 5.374671 4.839817 6.565034 12.913664 5.453508 29 C 6.067191 5.298597 7.223556 13.977395 6.132511 30 C 5.829180 5.251258 6.683830 13.809280 6.076126 31 C 4.846878 4.748124 5.348114 12.568879 5.340746 32 H 2.099622 2.152051 6.400762 9.769414 1.080735 33 H 3.229928 2.150839 6.133758 12.302809 3.150030 34 H 3.214404 4.976096 1.978421 8.181279 4.337521 35 H 5.108672 6.101742 3.321240 10.943632 6.143088 36 H 6.973426 8.972171 3.350912 7.706148 8.279451 37 H 6.976590 9.170292 4.068721 5.637133 8.199706 38 H 8.162514 10.399825 5.836262 3.487581 9.232143 39 H 6.667089 8.740848 4.893449 3.488189 7.546910 40 H 5.162152 7.248815 2.520996 5.647903 6.258979 41 H 4.110166 4.392260 4.985043 10.808789 4.449146 42 H 7.003711 6.005321 8.298656 14.987687 6.940364 43 H 6.626010 5.929063 7.431439 14.701712 6.849461 44 H 3.264241 3.971002 4.034964 10.905677 4.128767 45 H 2.521534 4.196553 2.733465 9.136584 3.756143 46 H 5.583073 6.871920 2.968314 9.612903 6.584721 47 H 6.623642 7.853891 3.464688 10.531491 7.699842 48 H 6.029299 6.831082 4.169375 11.308703 6.892992 11 12 13 14 15 11 C 0.000000 12 C 2.525594 0.000000 13 C 3.339958 1.550170 0.000000 14 C 4.755285 2.547489 1.559997 0.000000 15 C 5.827575 3.914102 2.551023 1.534581 0.000000 16 C 5.435058 2.956756 2.518714 1.506652 2.483420 17 C 7.215767 4.762126 4.810431 3.914171 4.678156 18 C 6.680567 4.355367 4.268454 3.669725 4.344387 19 C 10.414479 8.933088 8.936844 8.922511 9.254827 20 C 7.407896 5.333826 5.287056 4.936564 5.475529 21 C 8.395787 6.365875 6.523564 6.143198 6.765497 22 C 9.282868 7.445943 7.593539 7.342708 7.879779 23 C 9.285139 7.636484 7.628315 7.536939 7.918347 24 C 8.403713 6.805138 6.608284 6.600128 6.859212 25 C 7.419374 5.608124 5.351384 5.237244 5.548551 26 C 3.205552 2.506598 1.523975 2.531188 3.006512 27 C 3.593400 3.568792 2.536961 3.623757 3.675376 28 C 4.221787 4.698843 3.806982 4.768890 4.683779 29 C 4.521880 5.054476 4.348097 5.121302 5.137412 30 C 4.214666 4.368010 3.843138 4.414498 4.679925 31 C 3.558940 3.090603 2.553830 3.112270 3.643581 32 H 3.132465 4.460885 5.181619 6.618823 7.568298 33 H 1.081514 2.856795 3.538024 4.810773 5.840443 34 H 4.348992 2.645175 1.930999 2.509663 3.071844 35 H 4.877252 2.762622 2.165367 1.092967 2.159875 36 H 8.138165 5.718665 5.868386 4.950124 5.679370 37 H 8.630154 6.512335 6.806103 6.303849 7.042888 38 H 10.121062 8.305185 8.553373 8.274071 8.860961 39 H 8.659574 7.270227 6.957841 7.080481 7.201731 40 H 6.867298 5.128601 4.640113 4.613065 4.771106 41 H 3.906787 3.820705 2.739653 3.875056 3.818949 42 H 5.345513 6.099503 5.431039 6.173096 6.106500 43 H 4.867713 5.044538 4.688215 5.085162 5.397162 44 H 2.735963 1.091195 2.189035 2.810754 4.234577 45 H 3.311977 1.091436 2.178587 2.765534 4.188984 46 H 6.001794 4.198285 2.769943 2.164906 1.091992 47 H 6.785991 4.710463 3.502128 2.169603 1.092013 48 H 5.788373 4.239769 2.811979 2.173092 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.430114 0.000000 18 C 2.224394 1.367021 0.000000 19 C 7.737094 6.608711 5.702077 0.000000 20 C 3.595729 2.535379 1.474248 4.227915 0.000000 21 C 4.715845 3.024401 2.501947 3.721197 1.401053 22 C 5.973026 4.402363 3.774181 2.455023 2.421076 23 C 6.315413 5.195634 4.263933 1.438154 2.789761 24 C 5.539984 4.939217 3.765093 2.454984 2.421159 25 C 4.155789 3.758690 2.487206 3.722113 1.400447 26 C 3.860957 6.236166 5.758675 10.319560 6.777424 27 C 4.886692 7.252478 6.585341 10.596432 7.417749 28 C 6.136751 8.537704 7.935396 11.943713 8.799108 29 C 6.574739 8.974191 8.560502 12.967923 9.573724 30 C 5.854438 8.179191 7.946844 12.750278 9.092418 31 C 4.506526 6.813801 6.585529 11.490495 7.752022 32 H 6.802628 8.039903 7.144431 9.018184 7.253009 33 H 5.688077 7.593115 7.198903 11.311185 8.077768 34 H 2.489328 4.244897 3.229063 7.127214 3.829805 35 H 2.120823 4.259091 4.328705 9.803622 5.703636 36 H 3.488752 1.079881 2.209900 6.601342 2.936496 37 H 4.817911 2.735196 2.724661 4.588585 2.160806 38 H 6.861780 5.068586 4.649442 2.673529 3.405615 39 H 6.185405 5.879411 4.636423 2.673582 3.405815 40 H 3.776405 4.027078 2.685684 4.597589 2.150674 41 H 4.924879 7.180436 6.337195 9.863939 6.984223 42 H 7.639886 10.040951 9.638625 13.993016 10.647148 43 H 6.488259 8.719879 8.630924 13.624650 9.850567 44 H 3.342934 5.069284 4.941153 9.816639 6.062820 45 H 2.571506 3.922784 3.505388 8.052847 4.429149 46 H 2.756892 4.791348 4.174122 8.553728 5.068587 47 H 2.695245 4.495220 4.396138 9.426994 5.581468 48 H 3.437690 5.711949 5.399205 10.229163 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385906 0.000000 23 C 2.407070 1.400023 0.000000 24 C 2.791645 2.429171 1.399068 0.000000 25 C 2.417292 2.791985 2.407330 1.386977 0.000000 26 C 8.037666 9.086157 9.048478 7.955867 6.740969 27 C 8.738585 9.656729 9.422656 8.216521 7.124196 28 C 10.120501 11.042616 10.790879 9.566391 8.494529 29 C 10.854245 11.875441 11.752448 10.586257 9.434253 30 C 10.304881 11.423471 11.461769 10.391722 9.154081 31 C 8.941901 10.081648 10.175609 9.154517 7.887590 32 H 8.051551 8.507167 8.218032 7.432026 6.915214 33 H 9.088434 10.063215 10.129022 9.235637 8.169138 34 H 5.154555 6.041201 5.872892 4.757250 3.574488 35 H 6.798037 8.069625 8.394604 7.545926 6.169879 36 H 2.925084 4.245507 5.261025 5.279675 4.283312 37 H 1.084665 2.135876 3.386965 3.876099 3.403828 38 H 2.149382 1.084010 2.156820 3.409646 3.875952 39 H 3.875753 3.409808 2.155870 1.084135 2.150522 40 H 3.397703 3.875755 3.392128 2.145351 1.083807 41 H 8.326321 9.129792 8.762040 7.500834 6.509766 42 H 11.933557 12.945151 12.796039 11.610473 10.478690 43 H 11.012856 12.183499 12.307498 11.286571 10.016908 44 H 7.008528 8.169472 8.489609 7.733541 6.498792 45 H 5.363507 6.455079 6.741423 6.029853 4.847497 46 H 6.425603 7.411202 7.280229 6.124917 4.893500 47 H 6.781264 7.934813 8.076041 7.110441 5.798135 48 H 7.825811 8.926603 8.915822 7.805114 6.523294 26 27 28 29 30 26 C 0.000000 27 C 1.394319 0.000000 28 C 2.403673 1.386386 0.000000 29 C 2.824478 2.432415 1.385483 0.000000 30 C 2.444378 2.791714 2.382256 1.391311 0.000000 31 C 1.394870 2.381530 2.718970 2.393282 1.384766 32 H 5.533608 5.463672 6.245354 7.015755 7.070728 33 H 3.045363 3.539762 3.907936 3.884956 3.430286 34 H 3.199738 3.616815 5.002706 5.884042 5.638978 35 H 2.742981 4.022169 4.969710 5.021662 4.065962 36 H 7.287220 8.326465 9.605250 10.008361 9.166888 37 H 8.325548 9.165280 10.529250 11.146884 10.473792 38 H 10.059815 10.675395 12.061506 12.862930 12.364351 39 H 8.192870 8.271325 9.573062 10.687344 10.633069 40 H 5.932070 6.199515 7.550269 8.541896 8.354781 41 H 2.150785 1.082297 2.146928 3.405924 3.873854 42 H 3.907478 3.405899 2.145279 1.083298 2.165897 43 H 3.410222 3.874681 3.380793 2.166430 1.083589 44 H 2.746573 3.990543 4.917676 4.969330 4.035181 45 H 3.457249 4.471179 5.688366 6.113811 5.417612 46 H 3.347634 3.694379 4.800502 5.516804 5.290206 47 H 4.007585 4.730934 5.656644 5.990091 5.435459 48 H 2.667767 3.178004 3.938607 4.280996 3.911040 31 32 33 34 35 31 C 0.000000 32 H 6.376624 0.000000 33 H 2.972593 4.165220 0.000000 34 H 4.434392 4.966239 4.925350 0.000000 35 H 2.796667 7.125423 4.720677 3.515225 0.000000 36 H 7.805590 8.860944 8.517455 5.285563 5.201932 37 H 9.092247 8.515441 9.252541 5.683201 6.805097 38 H 11.008931 9.274824 10.902844 7.065021 8.938643 39 H 9.468514 7.468659 9.522397 5.038198 8.088786 40 H 7.144590 6.522641 7.583365 2.784604 5.628637 41 H 3.371829 5.125026 4.128668 3.185739 4.516291 42 H 3.388279 7.774189 4.646959 6.937059 6.028426 43 H 2.134566 7.864007 3.943055 6.556775 4.534124 44 H 2.799855 5.165016 2.694148 3.631048 2.580414 45 H 4.099183 4.604406 3.798495 2.525912 3.094771 46 H 4.288682 7.319733 6.177690 2.624101 3.062934 47 H 4.442041 8.545839 6.759703 3.894065 2.514690 48 H 3.111742 7.776475 5.647558 3.725377 2.483754 36 37 38 39 40 36 H 0.000000 37 H 2.305424 0.000000 38 H 4.709428 2.464256 0.000000 39 H 6.293988 4.960174 4.302309 0.000000 40 H 4.753155 4.298162 4.959739 2.479244 0.000000 41 H 8.257203 8.865717 10.171450 7.450934 5.537606 42 H 11.070589 12.229982 13.936976 11.672556 9.566990 43 H 9.655687 11.096059 13.091159 11.582161 9.261881 44 H 5.955283 7.007225 8.971621 8.262496 6.071908 45 H 4.828497 5.472509 7.276076 6.602188 4.539974 46 H 5.804561 6.861361 8.438527 6.352858 4.008502 47 H 5.389046 6.969876 8.868333 7.526880 5.132099 48 H 6.710961 8.105666 9.918386 8.070497 5.680257 41 42 43 44 45 41 H 0.000000 42 H 4.287012 0.000000 43 H 4.956939 2.528847 0.000000 44 H 4.484828 5.966647 4.506896 0.000000 45 H 4.552359 7.169241 6.066795 1.778043 0.000000 46 H 3.522787 6.479822 6.127024 4.755625 4.377577 47 H 4.895886 6.910577 6.020145 4.915595 4.848582 48 H 3.518002 5.183566 4.622157 4.442462 4.752048 46 47 48 46 H 0.000000 47 H 1.776402 0.000000 48 H 1.776181 1.772814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358929 0.0722499 0.0650772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8916722832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000795 0.000406 -0.000287 Rot= 1.000000 -0.000010 -0.000010 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2566 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2772 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275719 A.U. after 7 cycles NFock= 7 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 0.000007592 0.000005752 -0.000001877 2 9 0.000000220 -0.000002667 0.000002621 3 9 0.000003723 0.000002842 -0.000003671 4 8 0.000017308 -0.000000349 -0.000003374 5 7 -0.000027767 0.000010913 -0.000003802 6 7 0.000008813 0.000005602 0.000012154 7 7 0.000000215 -0.000011692 0.000005350 8 7 -0.000020955 0.000003738 0.000001846 9 7 -0.000015880 0.000006950 -0.000013655 10 6 -0.000000891 0.000008921 -0.000007990 11 6 -0.000014594 -0.000012261 0.000011084 12 6 0.000017170 -0.000022223 -0.000014381 13 6 -0.000021174 0.000013102 -0.000000436 14 6 0.000025993 0.000009908 0.000004885 15 6 -0.000007243 -0.000000911 0.000003927 16 6 -0.000003580 -0.000020811 0.000004808 17 6 -0.000002737 -0.000010435 -0.000002476 18 6 0.000006739 0.000000692 0.000004335 19 6 0.000027573 -0.000006420 0.000019799 20 6 0.000003389 0.000000208 0.000000467 21 6 0.000006138 -0.000007780 -0.000008438 22 6 -0.000000400 0.000001919 -0.000014883 23 6 -0.000004323 -0.000001194 0.000000867 24 6 -0.000014155 0.000007938 0.000000267 25 6 0.000003805 0.000001532 0.000004265 26 6 0.000004982 -0.000001009 -0.000005990 27 6 0.000010028 -0.000006138 0.000003799 28 6 -0.000017706 0.000007227 0.000010203 29 6 0.000015369 0.000000702 -0.000013920 30 6 0.000002472 -0.000004465 0.000008987 31 6 -0.000008083 0.000010047 -0.000000156 32 1 -0.000001549 0.000004200 0.000002066 33 1 0.000002587 0.000008054 -0.000000976 34 1 0.000002675 -0.000004752 0.000003859 35 1 -0.000005319 0.000005917 -0.000001078 36 1 -0.000000315 -0.000002976 -0.000002975 37 1 -0.000002050 -0.000001531 0.000001888 38 1 0.000000868 -0.000002049 0.000001815 39 1 0.000004071 0.000000314 0.000000992 40 1 0.000003139 0.000000396 -0.000001514 41 1 -0.000001998 0.000006124 -0.000000126 42 1 -0.000001191 0.000000459 0.000003691 43 1 -0.000004035 -0.000000585 0.000000499 44 1 -0.000008008 0.000003488 -0.000008997 45 1 0.000000755 0.000000684 0.000004630 46 1 0.000003167 0.000003089 -0.000001549 47 1 0.000001231 -0.000005202 -0.000002466 48 1 0.000003930 -0.000005271 -0.000004379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027767 RMS 0.000008517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022382 RMS 0.000005010 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= -8.02D-08 DEPred=-8.96D-08 R= 8.95D-01 Trust test= 8.95D-01 RLast= 5.24D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00294 0.00307 0.00703 0.00915 Eigenvalues --- 0.01038 0.01103 0.01249 0.01445 0.01636 Eigenvalues --- 0.01783 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 0.02260 0.02265 0.02266 0.02304 Eigenvalues --- 0.02379 0.02462 0.02506 0.02568 0.03049 Eigenvalues --- 0.04040 0.04516 0.04856 0.05022 0.05458 Eigenvalues --- 0.05617 0.05659 0.05871 0.05924 0.06658 Eigenvalues --- 0.07034 0.08233 0.08490 0.09376 0.12669 Eigenvalues --- 0.15541 0.15934 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16022 0.16089 0.16337 0.16642 0.17555 Eigenvalues --- 0.18550 0.19569 0.20709 0.22030 0.22275 Eigenvalues --- 0.22579 0.22989 0.23290 0.23526 0.24018 Eigenvalues --- 0.24179 0.24597 0.24755 0.24792 0.24992 Eigenvalues --- 0.25000 0.25127 0.25205 0.25938 0.26021 Eigenvalues --- 0.26514 0.28250 0.29096 0.29562 0.30666 Eigenvalues --- 0.31018 0.33024 0.34024 0.34529 0.34578 Eigenvalues --- 0.34607 0.34641 0.34856 0.35076 0.35357 Eigenvalues --- 0.35434 0.35493 0.35541 0.35542 0.35574 Eigenvalues --- 0.35619 0.35771 0.35825 0.36073 0.36625 Eigenvalues --- 0.38388 0.39528 0.39943 0.41937 0.42543 Eigenvalues --- 0.42956 0.43429 0.44526 0.45805 0.46716 Eigenvalues --- 0.46802 0.46972 0.47048 0.47194 0.47357 Eigenvalues --- 0.47828 0.48174 0.49665 0.50100 0.52909 Eigenvalues --- 0.53279 0.53643 0.54221 0.56129 0.60186 Eigenvalues --- 0.64948 0.67714 1.30194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.75960877D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79817 0.42962 -0.19287 -0.05167 -0.02354 RFO-DIIS coefs: 0.00886 0.03143 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036605 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 3.27703 -0.00000 0.00000 -0.00002 -0.00001 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00001 -0.00000 -0.00001 2.55769 R4 2.53959 0.00000 0.00002 0.00001 0.00003 2.53961 R5 2.65590 0.00002 0.00002 0.00003 0.00005 2.65595 R6 1.84153 0.00001 0.00000 0.00000 0.00001 1.84153 R7 2.54753 0.00002 0.00000 0.00003 0.00003 2.54755 R8 2.54198 -0.00001 -0.00001 -0.00001 -0.00002 2.54196 R9 2.73982 -0.00001 0.00002 -0.00002 -0.00001 2.73981 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56914 -0.00001 0.00001 -0.00002 -0.00002 2.56912 R12 2.49570 0.00000 0.00002 -0.00001 0.00001 2.49571 R13 2.45990 -0.00001 0.00001 -0.00003 -0.00002 2.45988 R14 2.61013 -0.00000 0.00000 -0.00001 -0.00001 2.61012 R15 2.18818 -0.00002 0.00001 -0.00002 -0.00001 2.18817 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92940 -0.00002 -0.00001 -0.00005 -0.00006 2.92934 R19 2.06206 0.00001 -0.00000 0.00002 0.00002 2.06208 R20 2.06252 0.00000 -0.00001 0.00001 0.00001 2.06252 R21 2.94797 -0.00000 0.00002 -0.00004 -0.00002 2.94795 R22 2.87990 -0.00000 -0.00003 0.00001 -0.00002 2.87988 R23 2.89994 0.00000 -0.00001 0.00000 -0.00000 2.89993 R24 2.84716 0.00001 -0.00001 0.00002 0.00001 2.84717 R25 2.06541 0.00001 -0.00000 0.00002 0.00002 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00001 2.06356 R27 2.06361 0.00000 0.00000 0.00001 0.00001 2.06362 R28 2.06413 0.00000 -0.00001 0.00001 0.00000 2.06414 R29 2.58329 0.00000 -0.00000 0.00001 0.00000 2.58330 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00001 -0.00002 -0.00001 2.78592 R32 2.71772 0.00001 -0.00000 0.00003 0.00003 2.71775 R33 2.64761 -0.00001 -0.00000 -0.00002 -0.00002 2.64759 R34 2.64646 -0.00000 -0.00001 -0.00000 -0.00001 2.64645 R35 2.61898 -0.00001 0.00002 -0.00002 -0.00000 2.61898 R36 2.04972 0.00000 -0.00000 0.00001 0.00001 2.04973 R37 2.64566 -0.00001 -0.00001 -0.00001 -0.00002 2.64564 R38 2.04848 0.00000 -0.00001 0.00001 0.00000 2.04848 R39 2.64386 -0.00000 -0.00001 -0.00000 -0.00001 2.64385 R40 2.62101 -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 2.63488 -0.00000 0.00000 -0.00000 0.00000 2.63488 R44 2.63592 0.00000 -0.00002 0.00002 0.00001 2.63593 R45 2.61989 0.00000 -0.00001 0.00000 -0.00001 2.61988 R46 2.04525 -0.00000 0.00000 -0.00001 -0.00001 2.04524 R47 2.61818 -0.00001 0.00000 -0.00002 -0.00001 2.61817 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 2.61683 -0.00000 0.00001 -0.00001 0.00000 2.61683 R51 2.04769 0.00000 -0.00000 0.00001 0.00000 2.04769 A1 1.56245 0.00000 -0.00001 0.00002 0.00000 1.56245 A2 1.86865 0.00001 0.00005 -0.00003 0.00002 1.86867 A3 1.91401 -0.00000 -0.00001 0.00001 0.00001 1.91401 A4 2.11155 0.00001 -0.00003 0.00001 -0.00001 2.11154 A5 2.25558 -0.00000 0.00003 -0.00004 -0.00001 2.25557 A6 1.79081 -0.00000 0.00001 -0.00003 -0.00002 1.79079 A7 1.78715 0.00001 -0.00001 0.00000 -0.00001 1.78715 A8 1.95435 0.00001 0.00001 0.00001 0.00002 1.95437 A9 2.00625 -0.00000 -0.00000 0.00002 0.00002 2.00627 A10 2.12424 0.00000 0.00001 -0.00000 0.00000 2.12424 A11 2.15267 0.00000 -0.00001 -0.00001 -0.00002 2.15265 A12 1.92652 0.00000 0.00001 -0.00001 0.00000 1.92653 A13 2.14308 0.00001 -0.00002 0.00007 0.00005 2.14313 A14 2.21355 -0.00001 0.00002 -0.00007 -0.00005 2.21350 A15 1.94479 0.00001 -0.00002 0.00004 0.00002 1.94481 A16 1.90238 -0.00000 0.00000 -0.00005 -0.00005 1.90232 A17 1.85971 -0.00000 -0.00002 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-0.00004 -0.00000 -0.00123 D116 3.13973 0.00000 0.00001 0.00001 0.00002 3.13975 D117 0.00014 0.00000 -0.00003 0.00004 0.00001 0.00015 D118 3.14048 0.00000 -0.00003 0.00005 0.00003 3.14050 D119 -3.14081 -0.00000 0.00000 -0.00001 -0.00001 -3.14082 D120 -0.00047 0.00000 0.00001 0.00000 0.00001 -0.00046 D121 3.13039 -0.00000 0.00004 -0.00004 0.00000 3.13040 D122 0.00132 -0.00000 -0.00001 -0.00002 -0.00003 0.00129 D123 -0.00998 -0.00000 0.00004 -0.00005 -0.00001 -0.00998 D124 -3.13905 -0.00000 -0.00001 -0.00003 -0.00004 -3.13910 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001853 0.000006 NO RMS Displacement 0.000366 0.000004 NO Predicted change in Energy=-2.229538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962965 7.947332 6.664759 2 9 0 -2.011560 10.802913 2.889852 3 9 0 2.350592 9.530034 -0.057306 4 8 0 1.107136 8.410619 4.442158 5 7 0 1.134076 11.170704 5.057471 6 7 0 2.182788 10.901431 5.860647 7 7 0 2.701264 12.556075 4.412745 8 7 0 -0.482965 7.355766 6.490593 9 7 0 3.712481 4.224916 12.039553 10 6 0 3.095323 11.756311 5.439093 11 6 0 1.461767 12.153289 4.199240 12 6 0 -0.086746 10.392786 5.137996 13 6 0 -0.044910 9.172722 4.182684 14 6 0 -1.330110 8.307728 4.365994 15 6 0 -1.303243 7.079196 3.446799 16 6 0 -1.463146 7.860610 5.798615 17 6 0 -2.194665 7.255834 8.035705 18 6 0 -0.875954 7.013055 7.769603 19 6 0 2.937907 4.698183 11.320628 20 6 0 0.107463 6.424369 8.696823 21 6 0 -0.142525 6.373105 10.074428 22 6 0 0.780023 5.804883 10.938583 23 6 0 1.975638 5.285665 10.427749 24 6 0 2.241807 5.338987 9.055273 25 6 0 1.309621 5.906295 8.199182 26 6 0 0.061158 9.664520 2.744159 27 6 0 1.175428 9.353429 1.965857 28 6 0 1.265937 9.842862 0.671903 29 6 0 0.286635 10.641297 0.103558 30 6 0 -0.829903 10.957699 0.871018 31 6 0 -0.920235 10.467478 2.162955 32 1 0 4.075819 11.809150 5.890562 33 1 0 0.773881 12.537450 3.458357 34 1 0 0.973978 7.975239 5.303760 35 1 0 -2.195416 8.927923 4.118594 36 1 0 -2.751178 7.051299 8.938255 37 1 0 -1.056174 6.794612 10.479500 38 1 0 0.585215 5.768325 12.004319 39 1 0 3.170378 4.935336 8.667753 40 1 0 1.504851 5.945121 7.133808 41 1 0 1.965813 8.736673 2.373605 42 1 0 0.399965 11.003018 -0.911251 43 1 0 -1.629239 11.578446 0.483842 44 1 0 -0.935091 11.037942 4.903877 45 1 0 -0.171150 10.052712 6.171663 46 1 0 -0.415393 6.478707 3.655544 47 1 0 -2.191180 6.465048 3.610800 48 1 0 -1.282558 7.385914 2.398657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827984 0.000000 3 F 8.713494 5.416118 0.000000 4 O 4.660506 4.225990 4.800463 0.000000 5 N 5.455204 3.837822 5.507509 2.827968 0.000000 6 N 5.987660 5.140806 6.077092 3.061581 1.348108 7 N 7.641699 5.253903 5.409366 4.441499 2.188836 8 N 2.555520 5.213901 7.458650 2.799504 4.384338 9 N 9.343787 12.639292 13.279044 9.056950 10.180452 10 C 7.260401 5.786869 5.976732 4.017514 2.082080 11 C 6.583852 3.949939 5.078352 3.767273 1.345145 12 C 4.072332 2.987854 5.803113 2.416305 1.449844 13 C 4.022104 2.862980 4.882992 1.405467 2.479354 14 C 2.842608 2.978139 5.882787 2.440606 3.840181 15 C 3.723385 3.831184 5.624577 2.928029 5.027448 16 C 1.734122 4.173584 7.184942 2.957844 4.272187 17 C 1.716959 6.252607 9.556577 5.014878 5.939411 18 C 2.539521 6.282085 8.832116 4.117976 5.355551 19 C 8.188673 11.525751 12.375342 8.027905 9.185557 20 C 3.984498 7.575145 9.555708 4.800699 6.068485 21 C 4.696692 8.644919 10.901095 6.118463 7.058082 22 C 6.071706 9.877009 11.715503 7.007168 7.968994 23 C 6.755321 10.156656 11.317757 6.807858 8.011354 24 C 6.293462 9.271356 10.030743 5.657140 7.156704 25 C 4.977477 7.949597 9.076601 4.519720 6.133120 26 C 5.240721 2.369246 3.620469 2.355746 2.961615 27 C 6.417405 3.621003 2.346356 2.650589 3.586402 28 C 7.575682 4.072221 1.343906 4.036255 4.584077 29 C 7.801711 3.615419 2.349617 4.946978 5.053680 30 C 6.868748 2.344347 3.607708 4.795078 4.629144 31 C 5.548885 1.353473 4.062839 3.679085 3.618418 32 H 8.065823 6.860974 6.599084 4.739300 3.123380 33 H 6.731583 3.330241 4.887786 4.255544 2.134221 34 H 4.165647 4.768241 5.749216 0.974498 3.208939 35 H 2.834368 2.249266 6.202166 3.358444 4.122751 36 H 2.452859 7.155754 10.634487 6.078588 6.864779 37 H 4.417789 8.636087 11.406702 6.613689 7.303819 38 H 6.771156 10.731441 12.757343 8.027478 8.817348 39 H 7.120534 9.729599 9.894946 5.847240 7.487355 40 H 4.918357 7.346731 8.079543 3.671763 5.635191 41 H 6.582546 4.511691 2.585885 2.263305 3.717450 42 H 8.834164 4.505983 2.589179 5.989959 6.016036 43 H 7.291608 2.556659 4.508645 5.761175 5.359128 44 H 4.094490 2.295719 6.138635 3.359569 2.079104 45 H 3.531289 3.836691 6.740358 2.705859 2.048157 46 H 4.207417 4.672557 5.544954 2.582468 5.136253 47 H 3.481305 4.401034 6.593696 3.918583 5.940824 48 H 4.619370 3.528257 4.881473 3.307046 5.218625 6 7 8 9 10 6 N 0.000000 7 N 2.259001 0.000000 8 N 4.480492 6.442048 0.000000 9 N 9.224678 11.340148 7.628560 0.000000 10 C 1.319563 1.359521 5.768413 10.033387 0.000000 11 C 2.201656 1.320671 5.661140 11.375206 2.088859 12 C 2.435513 3.602611 3.348134 10.005409 3.474970 13 C 3.281254 4.363654 2.969792 10.016444 4.256120 14 C 4.615380 5.856843 2.477461 10.048910 5.712155 15 C 5.708638 6.853126 3.164495 10.350836 6.722501 16 C 4.747976 6.427312 1.301713 8.885645 6.007111 17 C 6.097815 8.073940 2.308089 7.753169 7.414894 18 C 5.302781 7.402031 1.381216 6.860024 6.610657 19 C 8.298306 10.465243 6.488015 1.157929 9.188819 20 C 5.691657 7.917004 2.466486 5.385869 6.926017 21 C 6.608235 8.852735 3.731675 4.830890 7.806977 22 C 7.329937 9.584171 4.876985 3.508239 8.427603 23 C 7.241420 9.463914 5.082444 2.596097 8.246795 24 C 6.414819 8.593633 4.250807 3.508555 7.415342 25 C 5.584134 7.777747 2.869426 4.832103 6.710403 26 C 3.967841 4.256222 4.434206 11.372150 4.565568 27 C 4.310507 4.309568 5.216720 11.585233 4.639311 28 C 5.374406 4.838965 6.565170 12.913959 5.452893 29 C 6.066888 5.297725 7.223657 13.977636 6.131877 30 C 5.828882 5.250502 6.683855 13.809409 6.075565 31 C 4.846647 4.747531 5.348122 12.568962 5.340307 32 H 2.099623 2.152032 6.401186 9.770502 1.080735 33 H 3.229949 2.150815 6.133838 12.303271 3.150013 34 H 3.214645 4.976091 1.978636 8.181395 4.337617 35 H 5.108635 6.101433 3.321227 10.943633 6.142915 36 H 6.974182 8.972844 3.350902 7.706191 8.280269 37 H 6.977868 9.171604 4.068764 5.637124 8.201163 38 H 8.163683 10.401116 5.836278 3.487570 9.233569 39 H 6.667044 8.740757 4.893406 3.488209 7.546892 40 H 5.161933 7.248470 2.520923 5.647925 6.258721 41 H 4.110075 4.391675 4.985279 10.809132 4.448733 42 H 7.003384 6.004406 8.298754 14.987954 6.939688 43 H 6.625702 5.928346 7.431422 14.701796 6.848914 44 H 3.264232 3.971022 4.034912 10.905737 4.128770 45 H 2.521523 4.196592 2.733581 9.136625 3.756162 46 H 5.583324 6.871776 2.968384 9.613039 6.584775 47 H 6.623813 7.853644 3.464764 10.531632 7.699820 48 H 6.029332 6.830662 4.169436 11.308810 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.525574 0.000000 13 C 3.339780 1.550138 0.000000 14 C 4.755073 2.547432 1.559986 0.000000 15 C 5.827338 3.914064 2.551035 1.534579 0.000000 16 C 5.435090 2.956824 2.518783 1.506658 2.483388 17 C 7.216164 4.762405 4.810580 3.914168 4.678021 18 C 6.680901 4.355546 4.268581 3.669740 4.344373 19 C 10.414978 8.933194 8.936942 8.922540 9.254931 20 C 7.408301 5.333976 5.287165 4.936572 5.475549 21 C 8.396554 6.366263 6.523805 6.143236 6.765449 22 C 9.283629 7.446270 7.593749 7.342739 7.879764 23 C 9.285615 7.636595 7.628411 7.536956 7.918426 24 C 8.403822 6.805005 6.608231 6.600103 6.859350 25 C 7.419408 5.607967 5.351313 5.237213 5.548684 26 C 3.205143 2.506533 1.523965 2.531177 3.006526 27 C 3.592938 3.568727 2.536967 3.623792 3.675478 28 C 4.221200 4.698740 3.806966 4.768899 4.683864 29 C 4.521246 5.054378 4.348092 5.121305 5.137464 30 C 4.214054 4.367896 3.843110 4.414455 4.679903 31 C 3.558420 3.090494 2.553800 3.112217 3.643543 32 H 3.132454 4.460873 5.181506 6.618787 7.568273 33 H 1.081515 2.856825 3.537861 4.810522 5.840130 34 H 4.349023 2.645212 1.931038 2.509736 3.071959 35 H 4.876933 2.762516 2.165343 1.092978 2.159878 36 H 8.138641 5.718978 5.868542 4.950114 5.679206 37 H 8.631171 6.512934 6.806464 6.303929 7.042791 38 H 10.122023 8.305634 8.553651 8.274119 8.860914 39 H 8.659435 7.269924 6.957684 7.080435 7.201929 40 H 6.866943 5.128174 4.639860 4.612994 4.771326 41 H 3.906440 3.820676 2.739692 3.875141 3.819123 42 H 5.344873 6.099399 5.431029 6.173092 6.106547 43 H 4.867129 5.044425 4.688181 5.085093 5.397096 44 H 2.735954 1.091205 2.188970 2.810592 4.234417 45 H 3.311992 1.091440 2.178614 2.765610 4.189071 46 H 6.001684 4.198296 2.769991 2.164894 1.091988 47 H 6.785747 4.710424 3.502146 2.169615 1.092019 48 H 5.788029 4.239720 2.811975 2.173112 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430112 0.000000 18 C 2.224396 1.367022 0.000000 19 C 7.737108 6.608751 5.702100 0.000000 20 C 3.595721 2.535390 1.474245 4.227941 0.000000 21 C 4.715855 3.024381 2.501934 3.721215 1.401042 22 C 5.973030 4.402355 3.774172 2.455037 2.421071 23 C 6.315414 5.195658 4.263941 1.438169 2.789772 24 C 5.539954 4.939241 3.765088 2.454998 2.421150 25 C 4.155756 3.758723 2.487206 3.722133 1.400440 26 C 3.860997 6.236262 5.758779 10.319690 6.777532 27 C 4.886780 7.252619 6.585513 10.596669 7.417941 28 C 6.136806 8.537801 7.935543 11.943975 8.799289 29 C 6.574772 8.974250 8.560607 12.968134 9.573859 30 C 5.854415 8.179188 7.946874 12.750384 9.092467 31 C 4.506499 6.813811 6.585552 11.490561 7.752053 32 H 6.802908 8.040727 7.145165 9.019220 7.253884 33 H 5.688051 7.593408 7.199148 11.311605 8.078081 34 H 2.489497 4.245157 3.229308 7.127329 3.830003 35 H 2.120812 4.259065 4.328691 9.803621 5.703614 36 H 3.488746 1.079879 2.209904 6.601405 2.936522 37 H 4.817952 2.735146 2.724654 4.588594 2.160802 38 H 6.861793 5.068561 4.649429 2.673536 3.405609 39 H 6.185364 5.879446 4.636421 2.673579 3.405806 40 H 3.776354 4.027133 2.685694 4.597604 2.150671 41 H 4.925032 7.180657 6.337452 9.864258 6.984504 42 H 7.639910 10.040992 9.638724 13.993247 10.647285 43 H 6.488197 8.719823 8.630906 13.624712 9.850568 44 H 3.342878 5.069439 4.941214 9.816687 6.062872 45 H 2.571717 3.923237 3.505663 8.052891 4.429326 46 H 2.756846 4.791195 4.174102 8.553853 5.068612 47 H 2.695211 4.495013 4.396109 9.427131 5.581491 48 H 3.437683 5.711844 5.399204 10.229261 6.521013 21 22 23 24 25 21 C 0.000000 22 C 1.385905 0.000000 23 C 2.407068 1.400012 0.000000 24 C 2.791615 2.429141 1.399063 0.000000 25 C 2.417269 2.791966 2.407337 1.386976 0.000000 26 C 8.037895 9.086371 9.048600 7.955855 6.740934 27 C 8.738894 9.657036 9.422880 8.216614 7.124260 28 C 10.120793 11.042920 10.791119 9.566510 8.494609 29 C 10.854487 11.875693 11.752635 10.586330 9.434292 30 C 10.305036 11.423626 11.461856 10.391697 9.154028 31 C 8.942043 10.081781 10.175661 9.154451 7.887502 32 H 8.052935 8.508585 8.219044 7.432497 6.915583 33 H 9.089078 10.063859 10.129413 9.235699 8.169128 34 H 5.154871 6.041464 5.873022 4.757212 3.574445 35 H 6.798045 8.069626 8.394591 7.545874 6.169823 36 H 2.925048 4.245497 5.261069 5.279736 4.283382 37 H 1.084668 2.135869 3.386958 3.876073 3.403813 38 H 2.149382 1.084011 2.156805 3.409618 3.875934 39 H 3.875725 3.409776 2.155857 1.084136 2.150520 40 H 3.397685 3.875739 3.392133 2.145351 1.083809 41 H 8.326718 9.130188 8.762351 7.501009 6.509914 42 H 11.933799 12.945409 12.796242 11.610566 10.478743 43 H 11.012958 12.183603 12.307539 11.286509 10.016819 44 H 7.008814 8.169712 8.489652 7.733360 6.498582 45 H 5.363945 6.455409 6.741491 6.029658 4.847297 46 H 6.425550 7.411188 7.280325 6.125092 4.893667 47 H 6.781146 7.934751 8.076144 7.110674 5.798367 48 H 7.825786 8.926602 8.915896 7.805229 6.523400 26 27 28 29 30 26 C 0.000000 27 C 1.394320 0.000000 28 C 2.403652 1.386381 0.000000 29 C 2.824483 2.432429 1.385477 0.000000 30 C 2.444373 2.791721 2.382237 1.391316 0.000000 31 C 1.394873 2.381544 2.718956 2.393295 1.384766 32 H 5.533245 5.463163 6.244688 7.015070 7.070141 33 H 3.044960 3.539320 3.907333 3.884260 3.429586 34 H 3.199761 3.616848 5.002734 5.884080 5.638994 35 H 2.742950 4.022179 4.969683 5.021627 4.065879 36 H 7.287317 8.326607 9.605343 10.008410 9.166874 37 H 8.325881 9.165681 10.529624 11.147210 10.474035 38 H 10.060096 10.675769 12.061877 12.863246 12.364568 39 H 8.192765 8.271324 9.573104 10.687348 10.632977 40 H 5.931880 6.199420 7.550211 8.541811 8.354613 41 H 2.150795 1.082292 2.146921 3.405927 3.873855 42 H 3.907479 3.405912 2.145285 1.083294 2.165898 43 H 3.410218 3.874690 3.380778 2.166434 1.083591 44 H 2.746486 3.990469 4.917555 4.969206 4.035029 45 H 3.457231 4.471138 5.688287 6.113746 5.417545 46 H 3.347704 3.694561 4.800678 5.516937 5.290252 47 H 4.007582 4.731028 5.656712 5.990106 5.435383 48 H 2.667768 3.178070 3.938667 4.281047 3.911039 31 32 33 34 35 31 C 0.000000 32 H 6.376182 0.000000 33 H 2.972016 4.165193 0.000000 34 H 4.434405 4.966350 4.925375 0.000000 35 H 2.796577 7.125288 4.720309 3.515292 0.000000 36 H 7.805596 8.861912 8.517815 5.285831 5.201896 37 H 9.092488 8.517118 9.253417 5.683633 6.805146 38 H 11.009126 9.276524 10.903673 7.065344 8.938659 39 H 9.468374 7.468731 9.522245 5.038019 8.088717 40 H 7.144378 6.522453 7.583011 2.784292 5.628552 41 H 3.371843 5.124571 4.128352 3.185801 4.516347 42 H 3.388285 7.773443 4.646265 6.937096 6.028381 43 H 2.134563 7.863430 3.942387 6.556786 4.534011 44 H 2.799698 5.165029 2.694186 3.631061 2.580168 45 H 4.099134 4.604437 3.798557 2.525959 3.094817 46 H 4.288703 7.319830 6.177509 2.624228 3.062933 47 H 4.441959 8.545877 6.759356 3.894228 2.514682 48 H 3.111730 7.776286 5.647143 3.725437 2.483804 36 37 38 39 40 36 H 0.000000 37 H 2.305290 0.000000 38 H 4.709383 2.464243 0.000000 39 H 6.294069 4.960148 4.302279 0.000000 40 H 4.753256 4.298155 4.959724 2.479241 0.000000 41 H 8.257429 8.866202 10.171912 7.451003 5.537580 42 H 11.070618 12.230300 13.937298 11.672587 9.566927 43 H 9.655616 11.096245 13.091321 11.582040 9.261691 44 H 5.955477 7.007716 8.971982 8.262170 6.071470 45 H 4.828981 5.473202 7.276533 6.601804 4.539494 46 H 5.804377 6.861251 8.438478 6.353109 4.008787 47 H 5.388791 6.969641 8.868199 7.527224 5.132500 48 H 6.710824 8.105609 9.918362 8.070659 5.680421 41 42 43 44 45 41 H 0.000000 42 H 4.287013 0.000000 43 H 4.956942 2.528848 0.000000 44 H 4.484793 5.966517 4.506739 0.000000 45 H 4.552342 7.169165 6.066728 1.778079 0.000000 46 H 3.523055 6.479955 6.127026 4.755528 4.377673 47 H 4.896072 6.910583 6.020007 4.915402 4.848698 48 H 3.518109 5.183611 4.622124 4.442316 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776165 1.772816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359072 0.0722475 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926684863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000247 -0.000049 0.000100 Rot= 1.000000 0.000003 -0.000003 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2880 1731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2599 2482. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275721 A.U. after 6 cycles NFock= 6 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 -0.000001859 -0.000006903 -0.000002907 2 9 -0.000003517 0.000001798 0.000000385 3 9 -0.000002918 0.000004007 0.000002586 4 8 0.000004924 0.000004481 0.000000390 5 7 -0.000022420 -0.000000306 0.000008896 6 7 0.000004815 0.000004016 -0.000002396 7 7 -0.000006474 -0.000003066 0.000010241 8 7 -0.000006528 -0.000001068 -0.000003428 9 7 -0.000002540 0.000002318 -0.000003871 10 6 0.000008284 0.000008482 -0.000001003 11 6 -0.000002460 -0.000006297 -0.000003109 12 6 0.000008893 0.000002383 -0.000005336 13 6 -0.000008105 -0.000007126 0.000007724 14 6 0.000012112 0.000009228 0.000002469 15 6 -0.000007583 -0.000003089 -0.000000471 16 6 0.000002450 -0.000001518 0.000004109 17 6 0.000001446 0.000002367 0.000002328 18 6 0.000001486 -0.000005281 -0.000001336 19 6 0.000004823 0.000000549 0.000004430 20 6 -0.000000532 0.000000638 -0.000002765 21 6 0.000001721 -0.000005219 0.000001310 22 6 -0.000005833 0.000003125 -0.000004752 23 6 0.000006153 -0.000003533 0.000001857 24 6 -0.000006793 0.000005033 -0.000003550 25 6 0.000008582 -0.000000690 -0.000000110 26 6 0.000003623 -0.000002339 -0.000008311 27 6 0.000000627 -0.000001968 0.000006049 28 6 0.000001341 0.000003679 -0.000004647 29 6 0.000004459 0.000001269 -0.000003080 30 6 -0.000000224 -0.000001212 0.000006109 31 6 -0.000001672 0.000001869 -0.000007603 32 1 -0.000001883 0.000002914 0.000003025 33 1 -0.000000169 0.000004103 -0.000000028 34 1 -0.000001718 0.000000013 -0.000001665 35 1 0.000000252 -0.000000201 -0.000000425 36 1 -0.000000964 -0.000002486 -0.000002004 37 1 0.000000000 -0.000002611 0.000000672 38 1 -0.000000136 -0.000001578 0.000001107 39 1 0.000004016 0.000000690 -0.000000192 40 1 0.000003087 -0.000000319 0.000000468 41 1 -0.000000436 0.000003284 0.000001738 42 1 0.000000466 0.000000906 0.000001566 43 1 -0.000002615 -0.000000444 0.000000918 44 1 -0.000006165 -0.000002243 -0.000000610 45 1 -0.000002766 -0.000002429 0.000000311 46 1 0.000005406 0.000000598 -0.000000323 47 1 0.000004444 -0.000002442 -0.000002007 48 1 0.000002902 -0.000003381 -0.000002759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022420 RMS 0.000004411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010389 RMS 0.000002395 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= -2.04D-08 DEPred=-2.23D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.17D-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 0.00291 0.00321 0.00690 0.00799 Eigenvalues --- 0.00988 0.01118 0.01261 0.01421 0.01630 Eigenvalues --- 0.01766 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 0.02357 Eigenvalues --- 0.02384 0.02472 0.02506 0.02635 0.03161 Eigenvalues --- 0.04437 0.04726 0.04881 0.05018 0.05496 Eigenvalues --- 0.05603 0.05664 0.05871 0.06247 0.06684 Eigenvalues --- 0.07044 0.08325 0.08506 0.09459 0.12648 Eigenvalues --- 0.15386 0.15808 0.15955 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16029 0.16234 0.16787 0.17302 Eigenvalues --- 0.18713 0.19436 0.20722 0.22010 0.22153 Eigenvalues --- 0.22527 0.22929 0.23289 0.23535 0.23935 Eigenvalues --- 0.24202 0.24615 0.24698 0.24819 0.24992 Eigenvalues --- 0.25021 0.25130 0.25302 0.25932 0.25980 Eigenvalues --- 0.27358 0.28720 0.29112 0.29564 0.30660 Eigenvalues --- 0.31365 0.33044 0.34477 0.34541 0.34572 Eigenvalues --- 0.34638 0.34719 0.34858 0.35099 0.35362 Eigenvalues --- 0.35416 0.35493 0.35541 0.35550 0.35596 Eigenvalues --- 0.35608 0.35763 0.35792 0.36076 0.36739 Eigenvalues --- 0.38462 0.39785 0.39914 0.41937 0.42531 Eigenvalues --- 0.42965 0.43414 0.45003 0.45796 0.46523 Eigenvalues --- 0.46727 0.46904 0.47037 0.47260 0.47629 Eigenvalues --- 0.47764 0.48118 0.49999 0.50924 0.52637 Eigenvalues --- 0.53492 0.53707 0.54512 0.56184 0.60141 Eigenvalues --- 0.64831 0.67519 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.40175507D-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: 1.20844 0.05113 -0.36053 0.03000 0.07097 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026911 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 3.27702 0.00000 -0.00001 0.00000 -0.00001 3.27701 R2 3.24458 0.00000 -0.00000 0.00001 0.00000 3.24459 R3 2.55769 0.00000 -0.00001 0.00001 0.00000 2.55769 R4 2.53961 -0.00000 0.00002 -0.00001 0.00001 2.53962 R5 2.65595 -0.00000 0.00002 0.00000 0.00002 2.65597 R6 1.84153 -0.00000 -0.00000 0.00001 0.00000 1.84154 R7 2.54755 0.00001 0.00002 0.00001 0.00002 2.54758 R8 2.54196 0.00000 -0.00002 0.00001 -0.00001 2.54195 R9 2.73981 -0.00000 0.00000 -0.00001 -0.00001 2.73980 R10 2.49361 0.00000 -0.00000 0.00001 0.00000 2.49362 R11 2.56912 -0.00001 -0.00001 -0.00001 -0.00002 2.56910 R12 2.49571 0.00000 0.00000 0.00000 0.00001 2.49571 R13 2.45988 -0.00001 -0.00001 0.00000 -0.00001 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00001 2.61011 R15 2.18817 -0.00001 -0.00001 0.00000 -0.00001 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00004 0.00001 -0.00003 2.92931 R19 2.06208 0.00000 0.00001 -0.00000 0.00001 2.06209 R20 2.06252 0.00000 0.00001 -0.00000 0.00000 2.06253 R21 2.94795 -0.00001 -0.00003 0.00000 -0.00003 2.94792 R22 2.87988 0.00001 -0.00002 0.00003 0.00002 2.87989 R23 2.89993 0.00001 -0.00001 0.00003 0.00002 2.89995 R24 2.84717 0.00000 0.00000 0.00000 0.00000 2.84717 R25 2.06543 0.00000 0.00001 -0.00000 0.00001 2.06544 R26 2.06356 0.00000 -0.00001 0.00001 0.00000 2.06356 R27 2.06362 -0.00000 0.00001 -0.00001 -0.00000 2.06362 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00001 0.00001 2.58330 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00001 0.00001 0.00000 2.78592 R32 2.71775 -0.00000 0.00002 -0.00002 0.00001 2.71775 R33 2.64759 0.00000 -0.00002 0.00002 -0.00000 2.64758 R34 2.64645 0.00000 -0.00001 0.00002 0.00001 2.64645 R35 2.61898 -0.00000 0.00000 -0.00001 -0.00001 2.61897 R36 2.04973 0.00000 0.00001 -0.00000 0.00000 2.04973 R37 2.64564 0.00000 -0.00002 0.00002 -0.00000 2.64564 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00001 0.00001 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00001 -0.00001 2.62100 R41 2.04872 0.00000 -0.00000 0.00001 0.00001 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00001 -0.00001 2.63488 R44 2.63593 0.00001 0.00001 0.00000 0.00001 2.63594 R45 2.61988 0.00000 -0.00001 0.00001 0.00000 2.61988 R46 2.04524 -0.00000 -0.00001 -0.00000 -0.00001 2.04523 R47 2.61817 -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 2.61683 -0.00000 0.00000 -0.00001 -0.00001 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00001 -0.00000 1.56245 A2 1.86867 -0.00000 -0.00002 0.00003 0.00000 1.86867 A3 1.91401 -0.00001 0.00001 -0.00003 -0.00002 1.91399 A4 2.11154 0.00001 -0.00002 0.00003 0.00001 2.11155 A5 2.25557 0.00000 -0.00000 0.00000 -0.00000 2.25557 A6 1.79079 0.00001 -0.00002 0.00004 0.00002 1.79081 A7 1.78715 0.00001 -0.00001 0.00002 0.00002 1.78716 A8 1.95437 0.00000 0.00001 0.00001 0.00001 1.95438 A9 2.00627 -0.00001 0.00002 -0.00004 -0.00002 2.00625 A10 2.12424 0.00000 0.00000 0.00001 0.00001 2.12425 A11 2.15265 0.00000 -0.00002 0.00003 0.00001 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00001 1.92653 A13 2.14313 0.00000 0.00003 0.00001 0.00004 2.14316 A14 2.21350 -0.00000 -0.00003 -0.00001 -0.00004 2.21345 A15 1.94481 0.00001 0.00003 0.00001 0.00003 1.94484 A16 1.90232 0.00000 -0.00003 0.00005 0.00002 1.90234 A17 1.85970 -0.00000 -0.00003 0.00002 -0.00001 1.85969 A18 1.93275 -0.00000 -0.00003 -0.00000 -0.00003 1.93272 A19 1.91825 -0.00000 0.00003 -0.00004 -0.00001 1.91824 A20 1.90423 0.00000 0.00003 -0.00003 0.00000 1.90423 A21 1.91254 -0.00000 0.00002 -0.00002 -0.00001 1.91253 A22 1.93151 0.00000 -0.00005 0.00007 0.00002 1.93154 A23 1.86733 -0.00000 -0.00002 0.00002 -0.00000 1.86732 A24 1.91959 -0.00000 -0.00001 -0.00002 -0.00003 1.91956 A25 1.90669 0.00000 0.00002 -0.00001 0.00001 1.90670 A26 1.92538 0.00000 0.00004 -0.00003 0.00001 1.92538 A27 1.93809 0.00000 0.00001 0.00002 0.00002 1.93812 A28 1.92733 0.00000 0.00002 -0.00000 0.00002 1.92735 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 1.90980 0.00000 0.00001 0.00000 0.00001 1.90981 A32 1.88990 0.00000 -0.00000 -0.00000 -0.00001 1.88989 A33 1.91768 -0.00000 -0.00000 -0.00002 -0.00003 1.91765 A34 1.92415 0.00000 0.00001 0.00001 0.00002 1.92417 A35 1.92869 0.00000 0.00001 0.00003 0.00004 1.92873 A36 1.89984 0.00000 0.00000 -0.00001 -0.00000 1.89984 A37 1.89911 -0.00000 -0.00001 -0.00001 -0.00002 1.89909 A38 1.89381 -0.00000 -0.00000 0.00000 -0.00000 1.89381 A39 1.98792 0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13703 0.00000 -0.00002 0.00003 0.00001 2.13704 A41 2.15805 -0.00000 0.00002 -0.00003 -0.00001 2.15803 A42 1.92598 -0.00000 -0.00001 0.00001 0.00001 1.92598 A43 2.10951 -0.00000 0.00000 -0.00002 -0.00001 2.10949 A44 2.24745 0.00000 0.00000 0.00000 0.00001 2.24746 A45 1.99397 -0.00000 -0.00000 -0.00001 -0.00001 1.99396 A46 2.08482 -0.00000 -0.00001 0.00000 -0.00000 2.08482 A47 2.20431 0.00000 0.00001 0.00001 0.00002 2.20432 A48 2.11065 -0.00000 -0.00000 -0.00001 -0.00001 2.11064 A49 2.09076 0.00000 0.00001 0.00001 0.00002 2.09077 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 2.09819 0.00000 -0.00000 0.00001 0.00001 2.09820 A53 2.07965 -0.00000 -0.00000 -0.00001 -0.00002 2.07964 A54 2.08636 0.00000 0.00001 -0.00000 0.00001 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 -0.00001 0.00000 -0.00000 2.09404 A57 2.09021 0.00000 0.00001 -0.00000 0.00001 2.09022 A58 2.09130 0.00000 0.00001 -0.00000 0.00001 2.09131 A59 2.10166 -0.00000 -0.00002 0.00000 -0.00002 2.10165 A60 2.08659 0.00000 0.00001 0.00000 0.00001 2.08661 A61 2.09372 -0.00000 -0.00001 -0.00000 -0.00001 2.09370 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10473 -0.00000 -0.00000 -0.00000 -0.00000 2.10472 A64 2.08366 0.00000 -0.00000 0.00002 0.00001 2.08368 A65 2.09477 -0.00000 0.00000 -0.00001 -0.00001 2.09476 A66 2.10659 -0.00000 -0.00001 -0.00000 -0.00001 2.10658 A67 2.12953 0.00000 -0.00000 0.00000 0.00000 2.12953 A68 2.04666 -0.00000 0.00001 -0.00000 0.00000 2.04667 A69 2.08793 -0.00000 -0.00001 0.00000 -0.00001 2.08792 A70 2.09492 -0.00000 0.00002 -0.00001 0.00000 2.09492 A71 2.10033 0.00000 -0.00000 0.00001 0.00001 2.10034 A72 2.06797 0.00000 -0.00001 0.00000 -0.00000 2.06797 A73 2.07378 -0.00000 -0.00002 0.00001 -0.00001 2.07377 A74 2.14143 0.00000 0.00003 -0.00001 0.00002 2.14145 A75 2.06237 -0.00000 -0.00002 0.00000 -0.00001 2.06236 A76 2.09759 0.00000 0.00002 -0.00001 0.00001 2.09760 A77 2.12322 0.00000 -0.00000 0.00001 0.00000 2.12323 A78 2.07884 0.00000 0.00001 -0.00000 0.00001 2.07885 A79 2.12371 0.00000 -0.00001 0.00001 0.00001 2.12371 A80 2.08063 -0.00000 -0.00000 -0.00001 -0.00001 2.08062 A81 2.07852 0.00000 0.00001 -0.00001 0.00001 2.07852 A82 2.05547 -0.00000 -0.00000 0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 -0.00001 0.00001 -0.00000 2.14913 A84 3.14152 0.00000 -0.00005 0.00006 0.00001 3.14152 A85 3.14193 0.00000 0.00010 -0.00007 0.00004 3.14196 D1 -0.00033 0.00000 0.00002 0.00002 0.00004 -0.00029 D2 3.12100 0.00000 0.00004 -0.00011 -0.00007 3.12093 D3 0.00723 -0.00000 -0.00002 -0.00002 -0.00004 0.00719 D4 -3.11252 -0.00000 -0.00005 0.00002 -0.00003 -3.11255 D5 1.23678 -0.00000 -0.00002 0.00010 0.00008 1.23685 D6 -0.88306 0.00000 0.00001 0.00010 0.00010 -0.88296 D7 -2.98123 0.00000 -0.00000 0.00008 0.00008 -2.98115 D8 0.00617 0.00000 0.00004 0.00001 0.00005 0.00622 D9 3.08483 -0.00000 -0.00014 0.00003 -0.00011 3.08472 D10 -0.00739 -0.00000 -0.00005 -0.00002 -0.00007 -0.00746 D11 -3.14033 -0.00000 -0.00000 -0.00000 -0.00001 -3.14034 D12 -3.07932 -0.00000 0.00015 -0.00004 0.00011 -3.07921 D13 0.07092 0.00000 0.00020 -0.00003 0.00017 0.07110 D14 -1.57191 0.00000 0.00003 0.00001 0.00003 -1.57188 D15 2.57312 0.00000 0.00007 -0.00003 0.00004 2.57316 D16 0.52048 0.00000 0.00007 -0.00003 0.00004 0.52051 D17 1.49315 -0.00000 -0.00020 0.00003 -0.00017 1.49298 D18 -0.64501 -0.00000 -0.00015 -0.00001 -0.00016 -0.64517 D19 -2.69765 -0.00000 -0.00016 -0.00001 -0.00016 -2.69781 D20 -0.00316 -0.00000 -0.00003 0.00001 -0.00002 -0.00318 D21 3.13166 -0.00000 -0.00004 0.00000 -0.00003 3.13163 D22 -0.00107 -0.00000 -0.00000 -0.00002 -0.00002 -0.00109 D23 -3.13577 -0.00000 0.00001 -0.00002 -0.00001 -3.13578 D24 0.00501 0.00000 0.00003 0.00002 0.00006 0.00507 D25 3.13752 -0.00000 -0.00002 0.00001 -0.00001 3.13751 D26 -0.00668 -0.00000 -0.00001 -0.00001 -0.00003 -0.00671 D27 -3.12773 0.00000 -0.00003 0.00012 0.00009 -3.12764 D28 0.01261 -0.00000 -0.00000 -0.00001 -0.00001 0.01260 D29 3.14118 0.00000 0.00002 -0.00001 0.00001 3.14119 D30 0.94819 -0.00000 -0.00008 -0.00009 -0.00017 0.94802 D31 3.07518 -0.00000 -0.00013 -0.00003 -0.00016 3.07502 D32 -1.09237 -0.00000 -0.00008 -0.00009 -0.00017 -1.09254 D33 3.06875 0.00000 -0.00012 -0.00002 -0.00015 3.06861 D34 -1.08743 0.00000 -0.00018 0.00004 -0.00014 -1.08757 D35 1.02819 0.00000 -0.00012 -0.00002 -0.00015 1.02805 D36 -1.10923 -0.00000 -0.00009 -0.00009 -0.00017 -1.10940 D37 1.01777 -0.00000 -0.00014 -0.00003 -0.00016 1.01760 D38 3.13339 -0.00000 -0.00008 -0.00009 -0.00017 3.13322 D39 -1.00977 0.00000 0.00004 -0.00007 -0.00003 -1.00981 D40 1.11332 -0.00000 0.00002 -0.00007 -0.00006 1.11326 D41 -3.10511 -0.00000 0.00003 -0.00008 -0.00006 -3.10516 D42 -3.12544 0.00000 0.00005 -0.00007 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-0.00008 3.09474 D61 -1.09448 -0.00000 0.00006 -0.00014 -0.00009 -1.09457 D62 0.99895 0.00000 0.00006 -0.00012 -0.00005 0.99890 D63 2.35092 0.00000 0.00010 0.00002 0.00013 2.35105 D64 -0.81293 -0.00000 0.00013 -0.00012 0.00001 -0.81292 D65 -1.79313 0.00000 0.00011 0.00004 0.00014 -1.79298 D66 1.32620 0.00000 0.00013 -0.00011 0.00002 1.32623 D67 0.28791 0.00000 0.00010 0.00003 0.00013 0.28804 D68 -2.87594 -0.00000 0.00012 -0.00012 0.00001 -2.87594 D69 -0.01262 0.00000 0.00001 0.00002 0.00004 -0.01258 D70 -3.14014 0.00000 -0.00001 0.00002 0.00001 -3.14013 D71 3.10492 0.00000 0.00005 -0.00003 0.00002 3.10495 D72 -0.02260 -0.00000 0.00002 -0.00002 -0.00000 -0.02260 D73 2.86054 0.00000 0.00012 0.00020 0.00032 2.86086 D74 -0.28221 0.00000 0.00012 0.00020 0.00032 -0.28189 D75 -0.29579 0.00000 0.00014 0.00020 0.00035 -0.29544 D76 2.84464 0.00000 0.00015 0.00020 0.00035 2.84499 D77 3.12907 -0.00000 0.00001 -0.00001 0.00001 3.12908 D78 -0.03087 -0.00000 0.00001 0.00000 0.00001 -0.03086 D79 -0.01137 -0.00000 0.00001 -0.00000 0.00001 -0.01137 D80 3.11187 -0.00000 0.00000 0.00000 0.00001 3.11188 D81 -3.13251 0.00000 -0.00001 0.00001 -0.00000 -3.13251 D82 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D83 0.00794 0.00000 -0.00001 0.00000 -0.00000 0.00794 D84 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D85 0.00697 -0.00000 -0.00001 0.00000 -0.00001 0.00696 D86 3.13931 0.00000 -0.00001 0.00001 0.00000 3.13931 D87 -3.11647 -0.00000 -0.00000 -0.00001 -0.00001 -3.11648 D88 0.01587 0.00000 -0.00000 0.00000 0.00000 0.01587 D89 3.13868 0.00000 -0.00000 0.00001 0.00001 3.13869 D90 0.00093 0.00000 0.00000 0.00000 0.00001 0.00094 D91 0.00630 0.00000 -0.00000 0.00000 0.00000 0.00630 D92 -3.13145 -0.00000 0.00000 -0.00001 -0.00000 -3.13146 D93 3.14113 -0.00000 0.00001 -0.00001 -0.00001 3.14112 D94 0.00305 -0.00000 0.00001 -0.00002 -0.00001 0.00305 D95 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D96 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 0.00000 -0.00001 0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00417 0.00000 -0.00001 0.00001 -0.00000 0.00417 D101 -3.11094 0.00000 0.00003 -0.00001 0.00003 -3.11091 D102 0.02602 0.00000 0.00001 -0.00000 0.00001 0.02603 D103 0.00051 -0.00000 -0.00001 0.00000 -0.00001 0.00050 D104 3.13748 -0.00000 -0.00003 0.00001 -0.00002 3.13745 D105 -0.01954 0.00000 -0.00001 -0.00001 -0.00002 -0.01956 D106 3.10942 -0.00000 -0.00002 -0.00000 -0.00003 3.10939 D107 -3.13056 0.00000 0.00003 -0.00002 0.00002 -3.13055 D108 -0.00161 -0.00000 0.00002 -0.00001 0.00001 -0.00160 D109 3.14030 0.00000 -0.00001 0.00002 0.00001 3.14031 D110 0.00089 0.00000 0.00001 -0.00000 0.00001 0.00090 D111 0.00335 0.00000 0.00001 0.00002 0.00003 0.00337 D112 -3.13606 0.00000 0.00003 -0.00000 0.00002 -3.13604 D113 -3.14063 -0.00000 0.00001 -0.00001 -0.00001 -3.14063 D114 0.00035 -0.00000 0.00002 -0.00002 0.00000 0.00035 D115 -0.00123 -0.00000 -0.00001 0.00001 -0.00000 -0.00123 D116 3.13975 -0.00000 0.00000 0.00000 0.00001 3.13975 D117 0.00015 -0.00000 0.00002 -0.00002 0.00000 0.00015 D118 3.14050 0.00000 0.00001 0.00000 0.00001 3.14051 D119 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00001 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00004 0.00003 -0.00001 3.13039 D122 0.00129 0.00000 -0.00002 0.00002 -0.00000 0.00128 D123 -0.00998 -0.00000 -0.00003 0.00001 -0.00002 -0.01001 D124 -3.13910 0.00000 -0.00002 0.00000 -0.00001 -3.13911 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001535 0.000006 NO RMS Displacement 0.000269 0.000004 NO Predicted change in Energy=-6.699742D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963015 7.947336 6.664796 2 9 0 -2.011564 10.803019 2.889767 3 9 0 2.350504 9.529822 -0.057370 4 8 0 1.107107 8.410712 4.442183 5 7 0 1.134079 11.170717 5.057542 6 7 0 2.182685 10.901382 5.860856 7 7 0 2.701549 12.555795 4.412857 8 7 0 -0.482993 7.355894 6.490631 9 7 0 3.712581 4.224945 12.039460 10 6 0 3.095390 11.756096 5.439329 11 6 0 1.462031 12.153132 4.199222 12 6 0 -0.086806 10.392888 5.137911 13 6 0 -0.044960 9.172790 4.182665 14 6 0 -1.330159 8.307836 4.366044 15 6 0 -1.303365 7.079246 3.446911 16 6 0 -1.463181 7.860743 5.798676 17 6 0 -2.194686 7.255835 8.035727 18 6 0 -0.875964 7.013100 7.769620 19 6 0 2.938002 4.698240 11.320566 20 6 0 0.107483 6.424412 8.696809 21 6 0 -0.142675 6.372725 10.074366 22 6 0 0.779893 5.804515 10.938501 23 6 0 1.975709 5.285723 10.427707 24 6 0 2.242044 5.339471 9.055281 25 6 0 1.309843 5.906765 8.199203 26 6 0 0.061101 9.664507 2.744103 27 6 0 1.175355 9.353341 1.965814 28 6 0 1.265870 9.842727 0.671841 29 6 0 0.286611 10.641185 0.103464 30 6 0 -0.829910 10.957662 0.870925 31 6 0 -0.920261 10.467494 2.162876 32 1 0 4.075838 11.808864 5.890916 33 1 0 0.774320 12.537339 3.458200 34 1 0 0.973927 7.975317 5.303776 35 1 0 -2.195461 8.928050 4.118657 36 1 0 -2.751203 7.051258 8.938264 37 1 0 -1.056484 6.793889 10.479434 38 1 0 0.584943 5.767632 12.004202 39 1 0 3.170772 4.936148 8.667788 40 1 0 1.505226 5.945907 7.133869 41 1 0 1.965721 8.736582 2.373587 42 1 0 0.399949 11.002859 -0.911359 43 1 0 -1.629232 11.578422 0.483736 44 1 0 -0.935088 11.038084 4.903641 45 1 0 -0.171380 10.052859 6.171581 46 1 0 -0.415470 6.478805 3.655613 47 1 0 -2.191260 6.465070 3.611033 48 1 0 -1.282775 7.385869 2.398737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828150 0.000000 3 F 8.713511 5.416114 0.000000 4 O 4.660538 4.226020 4.800461 0.000000 5 N 5.455239 3.837906 5.507682 2.827901 0.000000 6 N 5.987566 5.140892 6.077396 3.061525 1.348121 7 N 7.641754 5.254090 5.409499 4.441263 2.188840 8 N 2.555513 5.213964 7.458619 2.799499 4.384238 9 N 9.343810 12.639375 13.278941 9.056918 10.180353 10 C 7.260351 5.787020 5.977027 4.017358 2.082107 11 C 6.583982 3.950106 5.078358 3.767056 1.345142 12 C 4.072430 2.987818 5.803130 2.416296 1.449840 13 C 4.022159 2.862999 4.882993 1.405479 2.479365 14 C 2.842612 2.978195 5.882782 2.440624 3.840146 15 C 3.723279 3.831246 5.624595 2.928096 5.027465 16 C 1.734118 4.173664 7.184935 2.957857 4.272115 17 C 1.716961 6.252756 9.556568 5.014891 5.939407 18 C 2.539530 6.282200 8.832087 4.117976 5.355504 19 C 8.188700 11.525836 12.375248 8.027874 9.185453 20 C 3.984511 7.575242 9.555645 4.800674 6.068407 21 C 4.696689 8.645156 10.901160 6.118564 7.058283 22 C 6.071705 9.877216 11.715542 7.007244 7.969143 23 C 6.755344 10.156744 11.317672 6.807828 8.011252 24 C 6.293490 9.271306 10.030515 5.656967 7.156321 25 C 4.977515 7.949539 9.076371 4.519519 6.132709 26 C 5.240782 2.369255 3.620464 2.355760 2.961747 27 C 6.417429 3.621010 2.346358 2.650588 3.586551 28 C 7.575717 4.072215 1.343909 4.036256 4.584245 29 C 7.801793 3.615423 2.349607 4.946990 5.053860 30 C 6.868853 2.344343 3.607700 4.795089 4.629299 31 C 5.548993 1.353473 4.062835 3.679105 3.618554 32 H 8.065714 6.861128 6.599463 4.739159 3.123409 33 H 6.731870 3.330485 4.887612 4.255352 2.134240 34 H 4.165654 4.768281 5.749204 0.974499 3.208872 35 H 2.834389 2.249334 6.202188 3.358461 4.122729 36 H 2.452851 7.155913 10.634479 6.078603 6.864792 37 H 4.417778 8.636455 11.406891 6.613898 7.304252 38 H 6.771143 10.731724 12.757461 8.027618 8.817651 39 H 7.120574 9.729456 9.894598 5.846968 7.486778 40 H 4.918427 7.346547 8.079163 3.671367 5.634494 41 H 6.582539 4.511696 2.585893 2.263294 3.717560 42 H 8.834245 4.505984 2.589170 5.989968 6.016221 43 H 7.291726 2.556641 4.508643 5.761184 5.359274 44 H 4.094738 2.295593 6.138535 3.359551 2.079117 45 H 3.531249 3.836577 6.740423 2.705918 2.048148 46 H 4.207345 4.672565 5.544868 2.582479 5.136200 47 H 3.481119 4.401173 6.593748 3.918616 5.940823 48 H 4.619276 3.528336 4.881569 3.307191 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480284 6.441849 0.000000 9 N 9.224453 11.339767 7.628577 0.000000 10 C 1.319565 1.359512 5.768175 10.032990 0.000000 11 C 2.201647 1.320674 5.661022 11.374993 2.088867 12 C 2.435530 3.602609 3.348156 10.005511 3.474991 13 C 3.281273 4.363601 2.969796 10.016462 4.256110 14 C 4.615302 5.856791 2.477449 10.048908 5.712085 15 C 5.708625 6.853100 3.164455 10.350780 6.722478 16 C 4.747809 6.427206 1.301707 8.885658 6.006952 17 C 6.097660 8.073901 2.308078 7.753191 7.414752 18 C 5.302589 7.401886 1.381212 6.860036 6.610441 19 C 8.298066 10.464870 6.488035 1.157925 9.188419 20 C 5.691427 7.916771 2.466483 5.385881 6.925721 21 C 6.608306 8.852833 3.731702 4.830896 7.807005 22 C 7.329963 9.584183 4.877008 3.508249 8.427558 23 C 7.241173 9.463573 5.082460 2.596098 8.246414 24 C 6.414260 8.592938 4.250791 3.508557 7.414607 25 C 5.583540 7.777073 2.869400 4.832106 6.709677 26 C 3.968013 4.256318 4.434208 11.372150 4.565730 27 C 4.310742 4.309640 5.216693 11.585177 4.639512 28 C 5.374680 4.839123 6.565149 12.913894 5.453170 29 C 6.067155 5.297974 7.223665 13.977604 6.132187 30 C 5.829092 5.250763 6.683875 13.809413 6.075837 31 C 4.846813 4.747728 5.348151 12.568992 5.340514 32 H 2.099632 2.152030 6.400902 9.769973 1.080737 33 H 3.229954 2.150795 6.133828 12.303142 3.150012 34 H 3.214544 4.975861 1.978617 8.181378 4.337427 35 H 5.108567 6.101458 3.321216 10.943641 6.142892 36 H 6.974034 8.972833 3.350894 7.706230 8.280139 37 H 6.978179 9.172008 4.068820 5.637121 8.201477 38 H 8.163876 10.401331 5.836312 3.487584 9.233722 39 H 6.666273 8.739772 4.893382 3.488200 7.545881 40 H 5.161031 7.247462 2.520880 5.647916 6.257667 41 H 4.110289 4.391634 4.985233 10.809046 4.448864 42 H 7.003667 6.004686 8.298759 14.987908 6.940030 43 H 6.625897 5.928652 7.431446 14.701815 6.849199 44 H 3.264270 3.971076 4.035028 10.905943 4.128832 45 H 2.521540 4.196607 2.733590 9.136834 3.756194 46 H 5.583251 6.871610 2.968362 9.612990 6.584648 47 H 6.623742 7.853625 3.464654 10.531471 7.699759 48 H 6.029470 6.830786 4.169430 11.308783 6.892925 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339720 1.550124 0.000000 14 C 4.755045 2.547380 1.559971 0.000000 15 C 5.827324 3.914042 2.551049 1.534588 0.000000 16 C 5.435046 2.956819 2.518791 1.506659 2.483360 17 C 7.216223 4.762520 4.810626 3.914165 4.677913 18 C 6.680860 4.355644 4.268615 3.669736 4.344291 19 C 10.414770 8.933291 8.936961 8.922542 9.254881 20 C 7.408192 5.334070 5.287183 4.936560 5.475466 21 C 8.396756 6.366587 6.523960 6.143266 6.765319 22 C 9.283756 7.446555 7.593878 7.342760 7.879646 23 C 9.285430 7.636691 7.628430 7.536955 7.918369 24 C 8.403315 6.804877 6.608109 6.600058 6.859341 25 C 7.418902 5.607802 5.351167 5.237161 5.548680 26 C 3.205187 2.506538 1.523973 2.531176 3.006540 27 C 3.592927 3.568741 2.536967 3.623781 3.675488 28 C 4.221240 4.698744 3.806965 4.768898 4.683889 29 C 4.521375 5.054380 4.348104 5.121333 5.137517 30 C 4.214226 4.367877 3.843116 4.414486 4.679955 31 C 3.558567 3.090477 2.553813 3.112248 3.643589 32 H 3.132464 4.460897 5.181503 6.618703 7.568241 33 H 1.081515 2.856858 3.537832 4.810583 5.840179 34 H 4.348842 2.645244 1.931052 2.509725 3.071962 35 H 4.876976 2.762437 2.165329 1.092983 2.159897 36 H 8.138734 5.719107 5.868592 4.950107 5.679083 37 H 8.631655 6.513443 6.806736 6.304005 7.042639 38 H 10.122333 8.306034 8.553848 8.274160 8.860772 39 H 8.658680 7.269653 6.957470 7.080371 7.201967 40 H 6.866124 5.127773 4.639553 4.612914 4.771405 41 H 3.906336 3.820694 2.739686 3.875116 3.819124 42 H 5.345015 6.099399 5.431039 6.173120 6.106598 43 H 4.867343 5.044394 4.688183 5.085124 5.397146 44 H 2.736004 1.091211 2.188939 2.810577 4.234394 45 H 3.312005 1.091442 2.178598 2.765472 4.188985 46 H 6.001542 4.198247 2.769949 2.164884 1.091990 47 H 6.785761 4.710397 3.502159 2.169637 1.092019 48 H 5.788134 4.239762 2.812059 2.173146 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224397 1.367025 0.000000 19 C 7.737124 6.608777 5.702116 0.000000 20 C 3.595720 2.535404 1.474246 4.227956 0.000000 21 C 4.715873 3.024348 2.501929 3.721221 1.401041 22 C 5.973044 4.402334 3.774169 2.455046 2.421073 23 C 6.315427 5.195681 4.263954 1.438172 2.789784 24 C 5.539944 4.939282 3.765094 2.455005 2.421146 25 C 4.155745 3.758781 2.487222 3.722142 1.400443 26 C 3.861012 6.236310 5.758808 10.319693 6.777541 27 C 4.886774 7.252624 6.585500 10.596616 7.417902 28 C 6.136809 8.537815 7.935535 11.943916 8.799253 29 C 6.574806 8.974309 8.560639 12.968109 9.573862 30 C 5.854458 8.179274 7.946929 12.750393 9.092498 31 C 4.506546 6.813904 6.585619 11.490595 7.752099 32 H 6.802712 8.040507 7.144874 9.018688 7.253495 33 H 5.688127 7.593618 7.199236 11.311489 8.078092 34 H 2.489487 4.245152 3.229295 7.127312 3.829973 35 H 2.120811 4.259077 4.328699 9.803632 5.703614 36 H 3.488736 1.079878 2.209911 6.601448 2.936550 37 H 4.817995 2.735069 2.724653 4.588590 2.160807 38 H 6.861813 5.068519 4.649422 2.673545 3.405610 39 H 6.185351 5.879505 4.636433 2.673577 3.405806 40 H 3.776344 4.027232 2.685730 4.597602 2.150681 41 H 4.925007 7.180628 6.337407 9.864175 6.984433 42 H 7.639942 10.041049 9.638752 13.993210 10.647281 43 H 6.488243 8.719923 8.630972 13.624735 9.850612 44 H 3.342973 5.069710 4.941440 9.816892 6.063088 45 H 2.571611 3.923283 3.505753 8.053089 4.429465 46 H 2.756840 4.791114 4.174036 8.553811 5.068539 47 H 2.695141 4.494801 4.395928 9.426977 5.581306 48 H 3.437679 5.711755 5.399151 10.229239 6.520960 21 22 23 24 25 21 C 0.000000 22 C 1.385902 0.000000 23 C 2.407067 1.400011 0.000000 24 C 2.791600 2.429129 1.399063 0.000000 25 C 2.417264 2.791963 2.407344 1.386972 0.000000 26 C 8.038041 9.086493 9.048605 7.955716 6.740779 27 C 8.738988 9.657105 9.422830 8.216418 7.124052 28 C 10.120890 11.042991 10.791066 9.566311 8.494405 29 C 10.854628 11.875805 11.752618 10.586167 9.434126 30 C 10.305206 11.423768 11.461871 10.391567 9.153893 31 C 8.942229 10.081939 10.175698 9.154346 7.887386 32 H 8.052870 8.508441 8.218539 7.431625 6.914745 33 H 9.089390 10.064087 10.129329 9.235304 8.168746 34 H 5.154962 6.041536 5.873002 4.757057 3.574247 35 H 6.798094 8.069663 8.394600 7.545833 6.169779 36 H 2.924988 4.245463 5.261108 5.279813 4.283477 37 H 1.084669 2.135856 3.386950 3.876058 3.403814 38 H 2.149380 1.084013 2.156803 3.409610 3.875933 39 H 3.875712 3.409766 2.155851 1.084138 2.150517 40 H 3.397686 3.875735 3.392133 2.145341 1.083809 41 H 8.326773 9.130222 8.762270 7.500783 6.509672 42 H 11.933933 12.945514 12.796214 11.610392 10.478570 43 H 11.013143 12.183759 12.307568 11.286393 10.016700 44 H 7.009272 8.170124 8.489859 7.733335 6.498529 45 H 5.364322 6.455763 6.741675 6.029624 4.847202 46 H 6.425423 7.411074 7.280278 6.125102 4.893684 47 H 6.780848 7.934473 8.075985 7.110625 5.798338 48 H 7.825699 8.926525 8.915867 7.805233 6.523405 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403644 1.386383 0.000000 29 C 2.824488 2.432438 1.385473 0.000000 30 C 2.444371 2.791723 2.382228 1.391321 0.000000 31 C 1.394878 2.381550 2.718950 2.393301 1.384762 32 H 5.533426 5.463407 6.245027 7.015434 7.070447 33 H 3.044959 3.539194 3.907218 3.884265 3.429712 34 H 3.199772 3.616838 5.002727 5.884090 5.639006 35 H 2.742962 4.022189 4.969707 5.021682 4.065934 36 H 7.287370 8.326615 9.605360 10.008476 9.166969 37 H 8.326151 9.165896 10.529845 11.147482 10.474340 38 H 10.060292 10.675914 12.062027 12.863441 12.364792 39 H 8.192525 8.271018 9.572792 10.687071 10.632740 40 H 5.931571 6.199050 7.549855 8.541502 8.354342 41 H 2.150791 1.082289 2.146926 3.405934 3.873854 42 H 3.907481 3.405920 2.145285 1.083291 2.165903 43 H 3.410214 3.874694 3.380775 2.166443 1.083593 44 H 2.746399 3.990383 4.917441 4.969082 4.034889 45 H 3.457234 4.471185 5.688320 6.113749 5.417498 46 H 3.347637 3.694470 4.800602 5.516892 5.290219 47 H 4.007630 4.731063 5.656780 5.990228 5.435517 48 H 2.667859 3.178171 3.938771 4.281161 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376406 0.000000 33 H 2.972159 4.165189 0.000000 34 H 4.434428 4.966152 4.925246 0.000000 35 H 2.796623 7.125249 4.720463 3.515284 0.000000 36 H 7.805697 8.861695 8.518070 5.285828 5.201904 37 H 9.092803 8.517347 9.254015 5.683817 6.805248 38 H 11.009362 9.276589 10.904080 7.065472 8.938720 39 H 9.468169 7.467556 9.521601 5.037782 8.088654 40 H 7.144124 6.521292 7.582331 2.783886 5.628477 41 H 3.371847 5.124755 4.128144 3.185779 4.516344 42 H 3.388288 7.773851 4.646271 6.937101 6.028437 43 H 2.134552 7.863747 3.942591 6.556797 4.534064 44 H 2.799569 5.165093 2.694280 3.631114 2.580113 45 H 4.099080 4.604474 3.798609 2.526063 3.094607 46 H 4.288673 7.319696 6.177411 2.624197 3.062936 47 H 4.442071 8.545789 6.759473 3.894179 2.514750 48 H 3.111825 7.776434 5.647278 3.725507 2.483835 36 37 38 39 40 36 H 0.000000 37 H 2.305107 0.000000 38 H 4.709304 2.464225 0.000000 39 H 6.294175 4.960137 4.302271 0.000000 40 H 4.753402 4.298166 4.959722 2.479226 0.000000 41 H 8.257401 8.866371 10.172018 7.450665 5.537166 42 H 11.070682 12.230569 13.937488 11.672296 9.566614 43 H 9.655728 11.096566 13.091562 11.581820 9.261443 44 H 5.955773 7.008381 8.972521 8.261992 6.071187 45 H 4.829041 5.473746 7.276996 6.601648 4.539170 46 H 5.804287 6.861101 8.438337 6.353174 4.008905 47 H 5.388557 6.969273 8.867864 7.527267 5.132632 48 H 6.710712 8.105511 9.918267 8.070701 5.680485 41 42 43 44 45 41 H 0.000000 42 H 4.287019 0.000000 43 H 4.956943 2.528862 0.000000 44 H 4.484727 5.966389 4.506591 0.000000 45 H 4.552421 7.169167 6.066651 1.778086 0.000000 46 H 3.522956 6.479908 6.126999 4.755481 4.377618 47 H 4.896072 6.910711 6.020152 4.915410 4.848562 48 H 3.518207 5.183716 4.622203 4.442308 4.752092 46 47 48 46 H 0.000000 47 H 1.776402 0.000000 48 H 1.776153 1.772816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359033 0.0722485 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907104649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000275 -0.000037 0.000070 Rot= 1.000000 0.000002 -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 3.77D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3120 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2771 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275721 A.U. after 6 cycles NFock= 6 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 -0.000001187 -0.000004081 0.000000959 2 9 -0.000003599 -0.000000526 -0.000000117 3 9 -0.000002882 0.000003964 0.000003975 4 8 -0.000002943 0.000004130 -0.000002586 5 7 -0.000003696 -0.000004703 0.000002575 6 7 -0.000003060 0.000000835 0.000002700 7 7 -0.000006218 -0.000000224 -0.000000005 8 7 0.000001210 -0.000001267 -0.000002071 9 7 0.000003765 -0.000000048 0.000001921 10 6 -0.000002877 0.000003791 0.000001458 11 6 -0.000000149 0.000006041 -0.000001475 12 6 0.000002681 0.000009072 0.000002544 13 6 0.000003561 -0.000010854 0.000004740 14 6 0.000002617 0.000003592 -0.000000434 15 6 -0.000001836 -0.000001793 -0.000002276 16 6 0.000000933 -0.000004604 -0.000001967 17 6 0.000001657 -0.000001479 0.000000960 18 6 -0.000001042 -0.000002694 0.000000072 19 6 -0.000004187 0.000003383 -0.000003615 20 6 -0.000000939 0.000001023 -0.000003085 21 6 -0.000000171 -0.000003179 0.000002500 22 6 -0.000004267 0.000001573 0.000000525 23 6 0.000006747 -0.000002630 0.000001154 24 6 0.000000153 0.000001431 -0.000002041 25 6 0.000004386 0.000000584 -0.000000993 26 6 0.000002677 0.000000140 -0.000001838 27 6 -0.000002557 0.000001345 0.000003041 28 6 0.000007093 0.000000859 -0.000007723 29 6 -0.000001363 0.000000972 0.000003071 30 6 -0.000001257 0.000000369 0.000001445 31 6 0.000001660 -0.000000567 -0.000004988 32 1 -0.000003259 0.000002051 0.000002798 33 1 -0.000002609 0.000000988 0.000001131 34 1 -0.000002349 0.000001984 -0.000002086 35 1 0.000002152 -0.000001544 -0.000001360 36 1 -0.000001206 -0.000002585 -0.000001421 37 1 0.000000465 -0.000003069 -0.000000559 38 1 -0.000000265 -0.000001262 -0.000000371 39 1 0.000002483 0.000001449 -0.000000240 40 1 0.000002266 -0.000000066 0.000000429 41 1 0.000000810 0.000001703 0.000001692 42 1 0.000000926 0.000001486 0.000000163 43 1 -0.000001016 -0.000000433 0.000000622 44 1 -0.000000950 -0.000002281 0.000003272 45 1 -0.000002416 -0.000001297 -0.000000513 46 1 0.000004211 -0.000000121 0.000000210 47 1 0.000003875 -0.000001082 -0.000001193 48 1 0.000001972 -0.000000377 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010854 RMS 0.000002805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008573 RMS 0.000001436 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= -7.38D-09 DEPred=-6.70D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.03D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00295 0.00338 0.00478 0.00728 Eigenvalues --- 0.00977 0.01126 0.01259 0.01521 0.01644 Eigenvalues --- 0.01769 0.01795 0.01874 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 0.02273 0.02353 Eigenvalues --- 0.02387 0.02480 0.02509 0.02674 0.03272 Eigenvalues --- 0.04439 0.04761 0.04916 0.05070 0.05489 Eigenvalues --- 0.05569 0.05661 0.05888 0.06308 0.06752 Eigenvalues --- 0.07109 0.08370 0.08497 0.09435 0.12772 Eigenvalues --- 0.15343 0.15613 0.15966 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16014 Eigenvalues --- 0.16024 0.16157 0.16159 0.16765 0.17550 Eigenvalues --- 0.18615 0.19520 0.20740 0.21999 0.22380 Eigenvalues --- 0.22674 0.22953 0.23483 0.23724 0.23934 Eigenvalues --- 0.24345 0.24608 0.24745 0.24839 0.24991 Eigenvalues --- 0.25030 0.25177 0.25388 0.25885 0.25976 Eigenvalues --- 0.27388 0.28951 0.29445 0.29654 0.30647 Eigenvalues --- 0.31477 0.33100 0.34415 0.34526 0.34589 Eigenvalues --- 0.34603 0.34666 0.35056 0.35081 0.35377 Eigenvalues --- 0.35433 0.35495 0.35543 0.35555 0.35582 Eigenvalues --- 0.35637 0.35781 0.35834 0.36097 0.36467 Eigenvalues --- 0.38663 0.39840 0.40639 0.41953 0.42566 Eigenvalues --- 0.43147 0.43471 0.45784 0.45924 0.46687 Eigenvalues --- 0.46773 0.46985 0.47178 0.47333 0.47684 Eigenvalues --- 0.48063 0.48207 0.50361 0.50669 0.52791 Eigenvalues --- 0.53635 0.53796 0.54749 0.56327 0.60256 Eigenvalues --- 0.64871 0.69022 1.30812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.65050285D-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: 1.55487 -0.55487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022499 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27701 0.00000 -0.00000 0.00000 -0.00000 3.27701 R2 3.24459 -0.00000 0.00000 -0.00000 0.00000 3.24459 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53962 -0.00001 0.00000 -0.00001 -0.00000 2.53962 R5 2.65597 -0.00001 0.00001 -0.00002 -0.00001 2.65596 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84153 R7 2.54758 -0.00000 0.00001 -0.00001 0.00001 2.54759 R8 2.54195 0.00000 -0.00000 0.00001 0.00000 2.54195 R9 2.73980 -0.00001 -0.00000 -0.00001 -0.00002 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56910 0.00000 -0.00001 0.00000 -0.00001 2.56910 R12 2.49571 -0.00000 0.00000 -0.00001 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00001 0.00000 -0.00000 2.45987 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18816 0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92931 0.00001 -0.00002 0.00002 0.00000 2.92931 R19 2.06209 -0.00000 0.00001 -0.00001 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94792 -0.00000 -0.00002 -0.00001 -0.00002 2.94790 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 2.84717 0.00000 0.00000 0.00001 0.00001 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06356 0.00000 0.00000 0.00000 0.00001 2.06357 R27 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04067 0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00001 -0.00000 2.71775 R33 2.64758 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04872 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 -0.00001 2.63487 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61988 0.00000 0.00000 0.00000 0.00001 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00001 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00001 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56245 0.00000 -0.00000 0.00001 0.00000 1.56245 A2 1.86867 -0.00001 0.00000 -0.00003 -0.00002 1.86865 A3 1.91399 0.00000 -0.00001 0.00001 -0.00000 1.91399 A4 2.11155 -0.00000 0.00001 -0.00001 -0.00000 2.11155 A5 2.25557 -0.00000 -0.00000 -0.00000 -0.00000 2.25557 A6 1.79081 -0.00000 0.00001 -0.00001 -0.00000 1.79081 A7 1.78716 0.00000 0.00001 -0.00000 0.00001 1.78717 A8 1.95438 0.00000 0.00001 0.00000 0.00001 1.95439 A9 2.00625 0.00000 -0.00001 0.00001 -0.00000 2.00625 A10 2.12425 -0.00000 0.00001 -0.00001 -0.00001 2.12425 A11 2.15266 0.00000 0.00000 0.00000 0.00001 2.15266 A12 1.92653 -0.00000 0.00000 -0.00001 -0.00000 1.92653 A13 2.14316 0.00000 0.00002 -0.00000 0.00002 2.14318 A14 2.21345 0.00000 -0.00002 0.00001 -0.00002 2.21344 A15 1.94484 -0.00000 0.00002 -0.00001 0.00001 1.94485 A16 1.90234 0.00000 0.00001 -0.00001 0.00000 1.90235 A17 1.85969 0.00000 -0.00000 0.00001 0.00000 1.85969 A18 1.93272 0.00000 -0.00002 0.00001 -0.00000 1.93271 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00001 1.91824 A20 1.90423 -0.00000 0.00000 -0.00001 -0.00001 1.90422 A21 1.91253 0.00000 -0.00000 0.00001 0.00000 1.91253 A22 1.93154 -0.00000 0.00001 -0.00001 0.00000 1.93154 A23 1.86732 -0.00000 -0.00000 -0.00003 -0.00003 1.86729 A24 1.91956 -0.00000 -0.00002 0.00002 -0.00000 1.91956 A25 1.90670 0.00000 0.00001 0.00002 0.00002 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93812 -0.00000 0.00001 -0.00001 -0.00000 1.93811 A28 1.92735 0.00000 0.00001 0.00001 0.00002 1.92738 A29 1.88704 -0.00000 -0.00000 -0.00001 -0.00001 1.88703 A30 1.91079 -0.00000 -0.00002 -0.00000 -0.00002 1.91077 A31 1.90981 0.00000 0.00001 0.00000 0.00001 1.90982 A32 1.88989 0.00000 -0.00000 0.00001 0.00001 1.88990 A33 1.91765 -0.00000 -0.00001 -0.00001 -0.00002 1.91763 A34 1.92417 0.00000 0.00001 0.00000 0.00001 1.92418 A35 1.92873 0.00000 0.00002 -0.00001 0.00001 1.92874 A36 1.89984 0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 -0.00001 0.00000 -0.00001 1.89908 A38 1.89381 0.00000 -0.00000 0.00001 0.00001 1.89382 A39 1.98792 -0.00000 0.00000 -0.00001 -0.00001 1.98792 A40 2.13704 0.00000 0.00000 0.00001 0.00001 2.13705 A41 2.15803 -0.00000 -0.00001 0.00000 -0.00001 2.15803 A42 1.92598 -0.00000 0.00000 -0.00000 0.00000 1.92598 A43 2.10949 -0.00000 -0.00001 -0.00001 -0.00001 2.10948 A44 2.24746 0.00000 0.00000 0.00001 0.00001 2.24748 A45 1.99396 0.00000 -0.00001 0.00000 -0.00001 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20432 -0.00000 0.00001 0.00000 0.00001 2.20433 A48 2.11064 -0.00000 -0.00000 0.00000 -0.00000 2.11064 A49 2.09077 0.00000 0.00001 0.00000 0.00001 2.09078 A50 2.08177 -0.00000 -0.00001 -0.00000 -0.00001 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00001 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 0.00000 2.09820 A53 2.07964 -0.00000 -0.00001 -0.00000 -0.00001 2.07962 A54 2.08636 -0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A57 2.09022 -0.00000 0.00001 0.00000 0.00001 2.09023 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 -0.00001 -0.00000 -0.00001 2.10164 A60 2.08661 0.00000 0.00001 0.00000 0.00001 2.08662 A61 2.09370 0.00000 -0.00001 -0.00000 -0.00001 2.09370 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10472 -0.00000 -0.00000 0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00001 0.00000 0.00001 2.08369 A65 2.09476 -0.00000 -0.00001 -0.00000 -0.00001 2.09475 A66 2.10658 -0.00000 -0.00000 -0.00001 -0.00002 2.10656 A67 2.12953 0.00000 0.00000 0.00002 0.00002 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 0.00000 2.04667 A69 2.08792 0.00000 -0.00001 0.00001 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00001 -0.00001 2.09492 A71 2.10034 0.00000 0.00001 0.00000 0.00001 2.10034 A72 2.06797 0.00000 -0.00000 0.00000 0.00000 2.06797 A73 2.07377 0.00000 -0.00001 0.00001 -0.00000 2.07377 A74 2.14145 -0.00000 0.00001 -0.00001 0.00000 2.14145 A75 2.06236 0.00000 -0.00001 0.00001 -0.00000 2.06235 A76 2.09760 -0.00000 0.00000 -0.00001 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 0.00000 2.07886 A79 2.12371 0.00000 0.00000 0.00000 0.00001 2.12372 A80 2.08062 -0.00000 -0.00001 -0.00000 -0.00001 2.08061 A81 2.07852 0.00000 0.00000 0.00000 0.00001 2.07853 A82 2.05547 -0.00000 -0.00000 -0.00000 -0.00001 2.05546 A83 2.14913 0.00000 -0.00000 -0.00000 -0.00000 2.14912 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00002 -0.00001 0.00001 3.14197 D1 -0.00029 0.00000 0.00002 -0.00003 -0.00001 -0.00030 D2 3.12093 0.00000 -0.00004 0.00005 0.00001 3.12093 D3 0.00719 -0.00000 -0.00002 0.00003 0.00000 0.00719 D4 -3.11255 -0.00000 -0.00002 -0.00000 -0.00002 -3.11257 D5 1.23685 0.00000 0.00004 0.00006 0.00011 1.23696 D6 -0.88296 0.00000 0.00006 0.00005 0.00010 -0.88285 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-1.09457 -0.00000 -0.00005 -0.00005 -0.00010 -1.09467 D62 0.99890 -0.00000 -0.00003 -0.00005 -0.00008 0.99882 D63 2.35105 0.00000 0.00007 -0.00007 0.00001 2.35106 D64 -0.81292 0.00000 0.00000 0.00002 0.00003 -0.81290 D65 -1.79298 -0.00000 0.00008 -0.00008 0.00000 -1.79298 D66 1.32623 0.00000 0.00001 0.00001 0.00002 1.32625 D67 0.28804 0.00000 0.00007 -0.00007 -0.00000 0.28804 D68 -2.87594 0.00000 0.00000 0.00002 0.00002 -2.87592 D69 -0.01258 0.00000 0.00002 -0.00002 0.00000 -0.01258 D70 -3.14013 -0.00000 0.00001 -0.00003 -0.00002 -3.14015 D71 3.10495 0.00000 0.00001 0.00002 0.00003 3.10497 D72 -0.02260 -0.00000 -0.00000 0.00001 0.00000 -0.02260 D73 2.86086 0.00000 0.00018 0.00016 0.00034 2.86120 D74 -0.28189 0.00000 0.00018 0.00016 0.00034 -0.28156 D75 -0.29544 0.00000 0.00019 0.00018 0.00037 -0.29508 D76 2.84499 0.00000 0.00019 0.00017 0.00036 2.84535 D77 3.12908 -0.00000 0.00000 0.00000 0.00000 3.12908 D78 -0.03086 0.00000 0.00000 0.00001 0.00001 -0.03085 D79 -0.01137 0.00000 0.00000 0.00001 0.00001 -0.01136 D80 3.11188 0.00000 0.00000 0.00001 0.00002 3.11190 D81 -3.13251 0.00000 -0.00000 0.00000 0.00000 -3.13251 D82 0.00123 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D83 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D84 -3.14150 -0.00000 -0.00000 -0.00001 -0.00001 -3.14151 D85 0.00696 -0.00000 -0.00000 -0.00000 -0.00001 0.00695 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.11648 -0.00000 -0.00001 -0.00001 -0.00002 -3.11650 D88 0.01587 -0.00000 0.00000 -0.00001 -0.00000 0.01586 D89 3.13869 0.00000 0.00001 0.00000 0.00001 3.13870 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D92 -3.13146 -0.00000 -0.00000 -0.00000 -0.00001 -3.13147 D93 3.14112 -0.00000 -0.00000 -0.00000 -0.00001 3.14112 D94 0.00305 -0.00000 -0.00000 -0.00000 -0.00001 0.00304 D95 -0.00431 -0.00000 -0.00000 0.00000 0.00000 -0.00431 D96 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 0.00000 -0.00000 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-0.00000 -0.00001 -0.00001 -0.00124 D116 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14051 0.00000 0.00001 0.00000 0.00001 3.14052 D119 -3.14082 0.00000 -0.00000 0.00001 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00001 -0.00045 D121 3.13039 0.00000 -0.00001 0.00002 0.00001 3.13040 D122 0.00128 0.00000 -0.00000 0.00001 0.00001 0.00129 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 0.001356 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-2.545030D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947423 6.664900 2 9 0 -2.011529 10.803114 2.889697 3 9 0 2.350541 9.529585 -0.057297 4 8 0 1.107057 8.410729 4.442224 5 7 0 1.134076 11.170790 5.057502 6 7 0 2.182711 10.901516 5.860806 7 7 0 2.701561 12.555746 4.412598 8 7 0 -0.483042 7.355927 6.490679 9 7 0 3.712622 4.224852 12.039380 10 6 0 3.095418 11.756166 5.439152 11 6 0 1.462019 12.153107 4.199064 12 6 0 -0.086786 10.392951 5.137945 13 6 0 -0.044988 9.172836 4.182715 14 6 0 -1.330203 8.307932 4.366119 15 6 0 -1.303465 7.079339 3.446984 16 6 0 -1.463227 7.860806 5.798746 17 6 0 -2.194703 7.255873 8.035804 18 6 0 -0.875992 7.013110 7.769668 19 6 0 2.938034 4.698174 11.320514 20 6 0 0.107472 6.424401 8.696825 21 6 0 -0.142838 6.372321 10.074341 22 6 0 0.779742 5.804101 10.938452 23 6 0 1.975731 5.285678 10.427684 24 6 0 2.242213 5.339816 9.055301 25 6 0 1.310002 5.907122 8.199244 26 6 0 0.061099 9.664499 2.744130 27 6 0 1.175347 9.353243 1.965874 28 6 0 1.265910 9.842574 0.671880 29 6 0 0.286707 10.641063 0.103456 30 6 0 -0.829814 10.957624 0.870886 31 6 0 -0.920218 10.467510 2.162851 32 1 0 4.075883 11.808957 5.890700 33 1 0 0.774302 12.537271 3.458026 34 1 0 0.973816 7.975282 5.303780 35 1 0 -2.195482 8.928183 4.118746 36 1 0 -2.751218 7.051318 8.938348 37 1 0 -1.056786 6.793181 10.479408 38 1 0 0.584666 5.766914 12.004120 39 1 0 3.171074 4.936780 8.667825 40 1 0 1.505515 5.946554 7.133946 41 1 0 1.965675 8.736467 2.373696 42 1 0 0.400087 11.002693 -0.911378 43 1 0 -1.629104 11.578406 0.483664 44 1 0 -0.935093 11.038130 4.903719 45 1 0 -0.171302 10.052932 6.171624 46 1 0 -0.415531 6.478930 3.655626 47 1 0 -2.191325 6.465135 3.611181 48 1 0 -1.282957 7.385949 2.398805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828302 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660540 4.226041 4.800394 0.000000 5 N 5.455290 3.837890 5.507678 2.827938 0.000000 6 N 5.987653 5.140898 6.077361 3.061605 1.348125 7 N 7.641807 5.253966 5.409328 4.441226 2.188838 8 N 2.555506 5.214061 7.458550 2.799498 4.384318 9 N 9.343823 12.639467 13.278745 9.056893 10.180450 10 C 7.260434 5.786963 5.976910 4.017386 2.082110 11 C 6.584017 3.949996 5.078283 3.767030 1.345143 12 C 4.072473 2.987891 5.803146 2.416297 1.449831 13 C 4.022177 2.863038 4.882984 1.405475 2.479368 14 C 2.842625 2.978248 5.882765 2.440613 3.840135 15 C 3.723270 3.831243 5.624540 2.928091 5.027460 16 C 1.734118 4.173772 7.184907 2.957858 4.272168 17 C 1.716962 6.252910 9.556531 5.014890 5.939497 18 C 2.539532 6.282332 8.832019 4.117974 5.355607 19 C 8.188714 11.525933 12.375066 8.027852 9.185550 20 C 3.984515 7.575356 9.555531 4.800656 6.068508 21 C 4.696676 8.645406 10.901163 6.118667 7.058646 22 C 6.071696 9.877438 11.715509 7.007326 7.969472 23 C 6.755359 10.156848 11.317511 6.807809 8.011352 24 C 6.293512 9.271279 10.030222 5.656816 7.156160 25 C 4.977542 7.949503 9.076091 4.519340 6.132511 26 C 5.240821 2.369266 3.620462 2.355736 2.961736 27 C 6.417432 3.621016 2.346358 2.650530 3.586551 28 C 7.575745 4.072219 1.343906 4.036200 4.584237 29 C 7.801866 3.615425 2.349603 4.946946 5.053833 30 C 6.868956 2.344338 3.607698 4.795060 4.629261 31 C 5.549091 1.353475 4.062835 3.679095 3.618527 32 H 8.065808 6.861073 6.599319 4.739194 3.123411 33 H 6.731900 3.330338 4.887556 4.255316 2.134252 34 H 4.165604 4.768304 5.749120 0.974498 3.208989 35 H 2.834420 2.249392 6.202205 3.358446 4.122682 36 H 2.452842 7.156066 10.634443 6.078602 6.864876 37 H 4.417754 8.636828 11.407013 6.614096 7.304821 38 H 6.771123 10.732019 12.757500 8.027759 8.818119 39 H 7.120606 9.729338 9.894185 5.846725 7.486433 40 H 4.918482 7.346388 8.078747 3.671007 5.634024 41 H 6.582496 4.511700 2.585901 2.263214 3.717566 42 H 8.834324 4.505984 2.589164 5.989919 6.016189 43 H 7.291852 2.556624 4.508645 5.761159 5.359227 44 H 4.094728 2.295698 6.138630 3.359551 2.079113 45 H 3.531330 3.836698 6.740404 2.705893 2.048143 46 H 4.207375 4.672518 5.544677 2.582413 5.136156 47 H 3.481081 4.401241 6.593719 3.918583 5.940819 48 H 4.619253 3.528286 4.881590 3.307250 5.218787 6 7 8 9 10 6 N 0.000000 7 N 2.258980 0.000000 8 N 4.480422 6.441912 0.000000 9 N 9.224599 11.339922 7.628586 0.000000 10 C 1.319566 1.359509 5.768292 10.033177 0.000000 11 C 2.201651 1.320673 5.661069 11.375104 2.088868 12 C 2.435525 3.602595 3.348196 10.005536 3.474982 13 C 3.281306 4.363537 2.969806 10.016455 4.256098 14 C 4.615337 5.856723 2.477448 10.048908 5.712078 15 C 5.708677 6.853005 3.164438 10.350773 6.722471 16 C 4.747908 6.427233 1.301705 8.885668 6.007027 17 C 6.097793 8.074012 2.308074 7.753206 7.414892 18 C 5.302746 7.402001 1.381212 6.860044 6.610596 19 C 8.298214 10.465020 6.488044 1.157925 9.188603 20 C 5.691588 7.916899 2.466481 5.385889 6.925891 21 C 6.608756 8.853287 3.731736 4.830898 7.807501 22 C 7.330378 9.584616 4.877036 3.508255 8.428033 23 C 7.241328 9.463718 5.082470 2.596095 8.246597 24 C 6.414113 8.592749 4.250766 3.508557 7.414448 25 C 5.583357 7.776845 2.869362 4.832107 6.709481 26 C 3.968012 4.256187 4.434210 11.372117 4.565666 27 C 4.310734 4.309502 5.216645 11.585063 4.639436 28 C 5.374648 4.838943 6.565110 12.913763 5.453056 29 C 6.067104 5.297758 7.223659 13.977516 6.132044 30 C 5.829045 5.250555 6.683901 13.809388 6.075703 31 C 4.846794 4.747565 5.348193 12.569003 5.340423 32 H 2.099629 2.152032 6.401035 9.770203 1.080737 33 H 3.229964 2.150785 6.133859 12.303238 3.150011 34 H 3.214739 4.975938 1.978576 8.181387 4.337580 35 H 5.108561 6.101360 3.321220 10.943649 6.142848 36 H 6.974162 8.972955 3.350894 7.706266 8.280285 37 H 6.978842 9.172705 4.068885 5.637117 8.202207 38 H 8.164446 10.401956 5.836352 3.487594 9.234382 39 H 6.665905 8.739339 4.893343 3.488194 7.545467 40 H 5.160535 7.246908 2.520811 5.647908 6.257132 41 H 4.110289 4.391530 4.985143 10.808883 4.448811 42 H 7.003604 6.004455 8.298750 14.987800 6.939867 43 H 6.625842 5.928438 7.431488 14.701815 6.849056 44 H 3.264258 3.971096 4.035023 10.905947 4.128835 45 H 2.521524 4.196617 2.733644 9.136845 3.756193 46 H 5.583274 6.871460 2.968368 9.613004 6.584599 47 H 6.623781 7.853543 3.464570 10.531382 7.699749 48 H 6.029553 6.830706 4.169436 11.308804 6.892943 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339664 1.550126 0.000000 14 C 4.754975 2.547372 1.559960 0.000000 15 C 5.827234 3.914037 2.551038 1.534589 0.000000 16 C 5.435062 2.956857 2.518805 1.506664 2.483344 17 C 7.216307 4.762579 4.810646 3.914176 4.677899 18 C 6.680949 4.355702 4.268632 3.669744 4.344274 19 C 10.414878 8.933318 8.936956 8.922544 9.254876 20 C 7.408287 5.334112 5.287185 4.936558 5.475447 21 C 8.397139 6.366837 6.524087 6.143307 6.765263 22 C 9.284112 7.446764 7.593980 7.342792 7.879599 23 C 9.285536 7.636723 7.628429 7.536960 7.918365 24 C 8.403135 6.804710 6.607982 6.600022 6.859372 25 C 7.418684 5.607604 5.351018 5.237119 5.548718 26 C 3.205087 2.506564 1.523979 2.531174 3.006508 27 C 3.592848 3.568755 2.536957 3.623760 3.675437 28 C 4.221144 4.698771 3.806963 4.768892 4.683841 29 C 4.521244 5.054418 4.348111 5.121347 5.137481 30 C 4.214078 4.367922 3.843128 4.414511 4.679928 31 C 3.558435 3.090527 2.553833 3.112275 3.643567 32 H 3.132467 4.460888 5.181498 6.618707 7.568251 33 H 1.081515 2.856871 3.537772 4.810497 5.840056 34 H 4.348904 2.645279 1.931032 2.509655 3.071875 35 H 4.876874 2.762410 2.165311 1.092984 2.159904 36 H 8.138822 5.719158 5.868608 4.950115 5.679071 37 H 8.632260 6.513867 6.806970 6.304088 7.042565 38 H 10.122851 8.306348 8.554013 8.274210 8.860704 39 H 8.658295 7.269354 6.957258 7.080313 7.202030 40 H 6.865619 5.127366 4.639258 4.612837 4.771505 41 H 3.906285 3.820681 2.739659 3.875074 3.819070 42 H 5.344883 6.099438 5.431045 6.173136 6.106563 43 H 4.867189 5.044441 4.688195 5.085155 5.397121 44 H 2.736030 1.091212 2.188939 2.810535 4.234360 45 H 3.312019 1.091443 2.178596 2.765488 4.188999 46 H 6.001401 4.198203 2.769884 2.164873 1.091993 47 H 6.785688 4.710396 3.502151 2.169646 1.092017 48 H 5.788058 4.239784 2.812093 2.173156 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224403 1.367027 0.000000 19 C 7.737135 6.608793 5.702125 0.000000 20 C 3.595722 2.535410 1.474245 4.227964 0.000000 21 C 4.715901 3.024310 2.501927 3.721221 1.401042 22 C 5.973067 4.402310 3.774169 2.455050 2.421077 23 C 6.315439 5.195698 4.263964 1.438171 2.789794 24 C 5.539930 4.939319 3.765098 2.455007 2.421146 25 C 4.155727 3.758830 2.487231 3.722146 1.400444 26 C 3.861030 6.236339 5.758823 10.319665 6.777533 27 C 4.886753 7.252603 6.585457 10.596510 7.417828 28 C 6.136803 8.537813 7.935504 11.943795 8.799183 29 C 6.574833 8.974355 8.560650 12.968032 9.573837 30 C 5.854510 8.179359 7.946982 12.750377 9.092521 31 C 4.506606 6.813993 6.585685 11.490611 7.752141 32 H 6.802800 8.040665 7.145050 9.018914 7.253693 33 H 5.688130 7.593695 7.199312 11.311582 8.078171 34 H 2.489432 4.245117 3.229267 7.127318 3.829952 35 H 2.120823 4.259103 4.328717 9.803643 5.703624 36 H 3.488738 1.079878 2.209919 6.601484 2.936574 37 H 4.818051 2.734985 2.724655 4.588584 2.160810 38 H 6.861845 5.068474 4.649420 2.673549 3.405614 39 H 6.185328 5.879559 4.636440 2.673574 3.405806 40 H 3.776314 4.027317 2.685752 4.597599 2.150687 41 H 4.924948 7.180555 6.337314 9.864017 6.984306 42 H 7.639970 10.041098 9.638761 13.993116 10.647250 43 H 6.488310 8.720035 8.631047 13.624744 9.850659 44 H 3.342960 5.069718 4.941452 9.816894 6.063092 45 H 2.571677 3.923373 3.505831 8.053103 4.429513 46 H 2.756848 4.791143 4.174053 8.553829 5.068549 47 H 2.695082 4.494726 4.395838 9.426892 5.581210 48 H 3.437671 5.711738 5.399148 10.229261 6.520960 21 22 23 24 25 21 C 0.000000 22 C 1.385899 0.000000 23 C 2.407068 1.400012 0.000000 24 C 2.791590 2.429123 1.399063 0.000000 25 C 2.417260 2.791962 2.407349 1.386970 0.000000 26 C 8.038160 9.086585 9.048584 7.955566 6.740616 27 C 8.739036 9.657126 9.422734 8.216190 7.123818 28 C 10.120944 11.043013 10.790961 9.566073 8.494171 29 C 10.854733 11.875876 11.752558 10.585970 9.433934 30 C 10.305364 11.423894 11.461868 10.391428 9.153754 31 C 8.942403 10.082085 10.175724 9.154239 7.887272 32 H 8.053414 8.508974 8.218760 7.431476 6.914559 33 H 9.089741 10.064412 10.129420 9.235129 8.168537 34 H 5.155061 6.041624 5.873005 4.756934 3.574075 35 H 6.798153 8.069711 8.394614 7.545799 6.169740 36 H 2.924921 4.245427 5.261145 5.279893 4.283570 37 H 1.084668 2.135846 3.386945 3.876048 3.403813 38 H 2.149379 1.084014 2.156803 3.409605 3.875933 39 H 3.875704 3.409760 2.155847 1.084140 2.150516 40 H 3.397686 3.875733 3.392133 2.145335 1.083808 41 H 8.326761 9.130184 8.762121 7.500504 6.509386 42 H 11.934032 12.945577 12.796141 11.610181 10.478369 43 H 11.013328 12.183913 12.307590 11.286278 10.016585 44 H 7.009477 8.170295 8.489863 7.733155 6.498321 45 H 5.364598 6.455982 6.741698 6.029437 4.846983 46 H 6.425389 7.411048 7.280298 6.125167 4.893760 47 H 6.780660 7.934299 8.075901 7.110629 5.798361 48 H 7.825673 8.926508 8.915889 7.805282 6.523454 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403644 1.386386 0.000000 29 C 2.824489 2.432439 1.385471 0.000000 30 C 2.444369 2.791721 2.382227 1.391324 0.000000 31 C 1.394882 2.381551 2.718952 2.393303 1.384759 32 H 5.533361 5.463323 6.244893 7.015271 7.070301 33 H 3.044851 3.539122 3.907132 3.884133 3.429542 34 H 3.199737 3.616768 5.002660 5.884036 5.638971 35 H 2.742971 4.022192 4.969732 5.021731 4.065990 36 H 7.287398 8.326594 9.605359 10.008525 9.167058 37 H 8.326383 9.166057 10.530020 11.147715 10.474626 38 H 10.060452 10.676004 12.062121 12.863589 12.364996 39 H 8.192279 8.270685 9.572440 10.686760 10.632494 40 H 5.931268 6.198670 7.549482 8.541176 8.354071 41 H 2.150784 1.082289 2.146933 3.405937 3.873852 42 H 3.907482 3.405920 2.145281 1.083290 2.165907 43 H 3.410210 3.874692 3.380776 2.166450 1.083594 44 H 2.746467 3.990455 4.917543 4.969204 4.035010 45 H 3.457254 4.471170 5.688323 6.113783 5.417557 46 H 3.347514 3.694298 4.800426 5.516738 5.290095 47 H 4.007633 4.731034 5.656771 5.990255 5.435566 48 H 2.667869 3.178197 3.938781 4.281149 3.911104 31 32 33 34 35 31 C 0.000000 32 H 6.376313 0.000000 33 H 2.972000 4.165187 0.000000 34 H 4.434412 4.966322 4.925278 0.000000 35 H 2.796668 7.125215 4.720348 3.515221 0.000000 36 H 7.805785 8.861861 8.518151 5.285798 5.201925 37 H 9.093100 8.518130 9.254581 5.683998 6.805356 38 H 11.009581 9.277326 10.904560 7.065612 8.938790 39 H 9.467964 7.467123 9.521239 5.037582 8.088593 40 H 7.143879 6.520753 7.581860 2.783513 5.628403 41 H 3.371846 5.124694 4.128104 3.185684 4.516324 42 H 3.388289 7.773661 4.646144 6.937043 6.028492 43 H 2.134544 7.863591 3.942411 6.556769 4.534125 44 H 2.799676 5.165093 2.694343 3.631118 2.580046 45 H 4.099148 4.604468 3.798648 2.526080 3.094620 46 H 4.288573 7.319668 6.177236 2.624075 3.062931 47 H 4.442114 8.545790 6.759381 3.894041 2.514805 48 H 3.111795 7.776470 5.647156 3.725482 2.483825 36 37 38 39 40 36 H 0.000000 37 H 2.304908 0.000000 38 H 4.709223 2.464211 0.000000 39 H 6.294283 4.960127 4.302266 0.000000 40 H 4.753540 4.298172 4.959721 2.479217 0.000000 41 H 8.257327 8.866465 10.172045 7.450280 5.536726 42 H 11.070735 12.230800 13.937630 11.671966 9.566281 43 H 9.655845 11.096884 13.091796 11.581598 9.261201 44 H 5.955771 7.008759 8.972797 8.261693 6.070801 45 H 4.829121 5.474218 7.277324 6.601326 4.538735 46 H 5.804327 6.861047 8.438289 6.353275 4.009059 47 H 5.388487 6.969027 8.867642 7.527340 5.132779 48 H 6.710692 8.105472 9.918234 8.070777 5.680580 41 42 43 44 45 41 H 0.000000 42 H 4.287021 0.000000 43 H 4.956941 2.528873 0.000000 44 H 4.484765 5.966516 4.506710 0.000000 45 H 4.552362 7.169201 6.066725 1.778082 0.000000 46 H 3.522777 6.479752 6.126888 4.755417 4.377600 47 H 4.896015 6.910744 6.020215 4.915389 4.848571 48 H 3.518257 5.183703 4.622150 4.442299 4.752129 46 47 48 46 H 0.000000 47 H 1.776404 0.000000 48 H 1.776151 1.772819 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359017 0.0722485 0.0650736 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8907730014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000271 -0.000046 0.000087 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 3.44D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2217 1097. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1157. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 5 cycles NFock= 5 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 -0.000002003 -0.000004485 0.000000569 2 9 -0.000000694 -0.000002046 0.000001685 3 9 -0.000001283 0.000003281 0.000003091 4 8 -0.000002001 0.000001736 0.000003686 5 7 0.000002098 -0.000003265 0.000002645 6 7 -0.000005277 0.000001835 0.000000667 7 7 -0.000005921 0.000005927 0.000002031 8 7 0.000003745 -0.000002119 -0.000002473 9 7 0.000004669 -0.000000251 0.000002931 10 6 -0.000002451 -0.000000414 0.000001432 11 6 0.000002391 0.000004422 -0.000002841 12 6 -0.000003554 0.000006806 0.000002677 13 6 0.000006727 -0.000007618 -0.000000272 14 6 -0.000003667 -0.000000842 -0.000001380 15 6 0.000001823 -0.000002156 -0.000003255 16 6 0.000001856 0.000001183 -0.000001104 17 6 0.000001556 -0.000001143 -0.000001134 18 6 -0.000001253 -0.000001737 -0.000000403 19 6 -0.000004883 0.000003310 -0.000004551 20 6 -0.000000374 -0.000000285 -0.000002548 21 6 -0.000000539 -0.000001861 0.000002724 22 6 -0.000002585 0.000000427 0.000002010 23 6 0.000004433 -0.000001081 -0.000000543 24 6 0.000003623 -0.000000179 -0.000000912 25 6 0.000002439 0.000000542 -0.000000858 26 6 -0.000002956 0.000003103 0.000000236 27 6 -0.000001463 0.000002981 -0.000000057 28 6 0.000006569 0.000000601 -0.000004676 29 6 -0.000003281 0.000001429 0.000004233 30 6 -0.000001067 0.000000901 -0.000001517 31 6 0.000001922 -0.000002613 -0.000001603 32 1 -0.000003242 0.000002461 0.000002260 33 1 -0.000003532 -0.000000683 0.000001610 34 1 0.000000834 0.000000945 0.000000493 35 1 0.000001091 -0.000002256 -0.000000768 36 1 -0.000000962 -0.000002813 -0.000001358 37 1 0.000000262 -0.000003007 -0.000000852 38 1 -0.000000488 -0.000001046 -0.000000873 39 1 0.000001714 0.000001701 -0.000000443 40 1 0.000001960 0.000000124 0.000000197 41 1 0.000000851 0.000001680 0.000000539 42 1 0.000000543 0.000001764 -0.000000224 43 1 -0.000000272 -0.000000436 0.000000033 44 1 -0.000001544 -0.000001816 0.000001918 45 1 -0.000002501 -0.000001764 -0.000001205 46 1 0.000002222 -0.000000504 -0.000000354 47 1 0.000003015 -0.000000875 -0.000001138 48 1 0.000001451 0.000000132 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007618 RMS 0.000002518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004782 RMS 0.000001196 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= -2.50D-09 DEPred=-2.55D-09 R= 9.84D-01 Trust test= 9.84D-01 RLast= 8.70D-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 --- 0.00143 0.00271 0.00309 0.00403 0.00731 Eigenvalues --- 0.00973 0.01128 0.01263 0.01495 0.01641 Eigenvalues --- 0.01792 0.01807 0.01874 0.02097 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02201 Eigenvalues --- 0.02209 0.02214 0.02215 0.02219 0.02233 Eigenvalues --- 0.02242 0.02263 0.02268 0.02273 0.02356 Eigenvalues --- 0.02392 0.02489 0.02529 0.02734 0.03434 Eigenvalues --- 0.04451 0.04881 0.04996 0.05127 0.05484 Eigenvalues --- 0.05618 0.05661 0.05902 0.06540 0.06788 Eigenvalues --- 0.07264 0.08398 0.08498 0.09450 0.12755 Eigenvalues --- 0.15555 0.15662 0.15966 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16027 0.16126 0.16453 0.16939 0.17652 Eigenvalues --- 0.18960 0.19824 0.20687 0.22004 0.22345 Eigenvalues --- 0.22670 0.22980 0.23488 0.23676 0.23955 Eigenvalues --- 0.24360 0.24620 0.24807 0.24836 0.24986 Eigenvalues --- 0.25028 0.25198 0.25444 0.25965 0.26057 Eigenvalues --- 0.28468 0.29134 0.29461 0.30469 0.30882 Eigenvalues --- 0.31138 0.33171 0.34385 0.34526 0.34607 Eigenvalues --- 0.34612 0.34703 0.35020 0.35166 0.35363 Eigenvalues --- 0.35446 0.35494 0.35545 0.35553 0.35585 Eigenvalues --- 0.35658 0.35787 0.35854 0.36089 0.36648 Eigenvalues --- 0.39250 0.39833 0.40394 0.41956 0.42562 Eigenvalues --- 0.43099 0.43464 0.45732 0.45803 0.46689 Eigenvalues --- 0.46908 0.47168 0.47350 0.47507 0.47527 Eigenvalues --- 0.47805 0.48338 0.49691 0.50509 0.53015 Eigenvalues --- 0.53522 0.53890 0.54282 0.56307 0.60331 Eigenvalues --- 0.64985 0.69994 1.30994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.08872493D-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: 1.44317 -0.44317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011253 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 3.27701 0.00000 -0.00000 0.00000 0.00000 3.27701 R2 3.24459 -0.00000 0.00000 -0.00000 -0.00000 3.24459 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00001 2.53961 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00001 2.65596 R6 1.84153 0.00000 -0.00000 0.00000 -0.00000 1.84153 R7 2.54759 -0.00000 0.00000 -0.00001 -0.00000 2.54759 R8 2.54195 0.00000 0.00000 0.00000 0.00001 2.54196 R9 2.73978 0.00000 -0.00001 0.00000 -0.00001 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45986 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92931 0.00000 0.00000 0.00001 0.00001 2.92932 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 -0.00001 0.00001 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00001 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00001 -0.00001 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 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 2.64564 0.00000 0.00000 0.00001 0.00001 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 0.00000 0.00000 2.64385 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 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63595 -0.00000 0.00000 -0.00001 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00001 2.61990 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 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 0.000629 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.069826D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947509 6.664931 2 9 0 -2.011499 10.803117 2.889728 3 9 0 2.350470 9.529490 -0.057372 4 8 0 1.107060 8.410731 4.442259 5 7 0 1.134096 11.170778 5.057516 6 7 0 2.182667 10.901521 5.860907 7 7 0 2.701643 12.555692 4.412675 8 7 0 -0.483051 7.355934 6.490672 9 7 0 3.712643 4.224846 12.039335 10 6 0 3.095422 11.756131 5.439275 11 6 0 1.462121 12.153048 4.199051 12 6 0 -0.086787 10.392972 5.137916 13 6 0 -0.044976 9.172833 4.182711 14 6 0 -1.330204 8.307953 4.366120 15 6 0 -1.303490 7.079355 3.446987 16 6 0 -1.463231 7.860837 5.798750 17 6 0 -2.194687 7.255965 8.035833 18 6 0 -0.875989 7.013149 7.769675 19 6 0 2.938047 4.698176 11.320482 20 6 0 0.107477 6.424428 8.696820 21 6 0 -0.142911 6.372164 10.074317 22 6 0 0.779672 5.803939 10.938419 23 6 0 1.975744 5.285690 10.427662 24 6 0 2.242303 5.340009 9.055302 25 6 0 1.310089 5.907321 8.199253 26 6 0 0.061102 9.664474 2.744113 27 6 0 1.175324 9.353190 1.965831 28 6 0 1.265865 9.842505 0.671826 29 6 0 0.286660 10.641007 0.103424 30 6 0 -0.829839 10.957592 0.870878 31 6 0 -0.920218 10.467488 2.162846 32 1 0 4.075851 11.808926 5.890899 33 1 0 0.774460 12.537193 3.457950 34 1 0 0.973786 7.975282 5.303809 35 1 0 -2.195468 8.928222 4.118743 36 1 0 -2.751197 7.051458 8.938391 37 1 0 -1.056928 6.792876 10.479381 38 1 0 0.584531 5.766609 12.004070 39 1 0 3.171227 4.937107 8.667834 40 1 0 1.505667 5.946887 7.133972 41 1 0 1.965650 8.736406 2.373642 42 1 0 0.400023 11.002629 -0.911415 43 1 0 -1.629128 11.578386 0.483673 44 1 0 -0.935075 11.038161 4.903652 45 1 0 -0.171359 10.052960 6.171592 46 1 0 -0.415542 6.478956 3.655605 47 1 0 -2.191337 6.465145 3.611218 48 1 0 -1.283019 7.385963 2.398807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828257 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660521 4.226023 4.800455 0.000000 5 N 5.455243 3.837870 5.507765 2.827920 0.000000 6 N 5.987556 5.140877 6.077553 3.061621 1.348124 7 N 7.641761 5.254007 5.409487 4.441202 2.188837 8 N 2.555506 5.214021 7.458556 2.799472 4.384306 9 N 9.343823 12.639413 13.278746 9.056835 10.180407 10 C 7.260348 5.786974 5.977124 4.017378 2.082109 11 C 6.584001 3.950022 5.078322 3.766982 1.345146 12 C 4.072448 2.987822 5.803175 2.416296 1.449828 13 C 4.022172 2.863013 4.882997 1.405471 2.479371 14 C 2.842634 2.978211 5.882754 2.440618 3.840126 15 C 3.723294 3.831216 5.624510 2.928119 5.027461 16 C 1.734120 4.173729 7.184907 2.957845 4.272148 17 C 1.716961 6.252858 9.556533 5.014857 5.939438 18 C 2.539531 6.282286 8.832025 4.117938 5.355570 19 C 8.188711 11.525880 12.375071 8.027797 9.185508 20 C 3.984514 7.575308 9.555538 4.800610 6.068469 21 C 4.696668 8.645420 10.901229 6.118681 7.058736 22 C 6.071688 9.877441 11.715569 7.007328 7.969543 23 C 6.755360 10.156798 11.317517 6.807756 8.011311 24 C 6.293520 9.271174 10.030168 5.656702 7.155997 25 C 4.977554 7.949391 9.076032 4.519213 6.132330 26 C 5.240816 2.369259 3.620462 2.355759 2.961774 27 C 6.417433 3.621010 2.346358 2.650583 3.586620 28 C 7.575741 4.072221 1.343903 4.036256 4.584316 29 C 7.801845 3.615426 2.349604 4.946987 5.053893 30 C 6.868927 2.344342 3.607699 4.795086 4.629301 31 C 5.549066 1.353477 4.062832 3.679107 3.618554 32 H 8.065698 6.861087 6.599599 4.739199 3.123409 33 H 6.731920 3.330385 4.887492 4.255253 2.134254 34 H 4.165565 4.768267 5.749181 0.974498 3.208981 35 H 2.834435 2.249345 6.202178 3.358445 4.122663 36 H 2.452835 7.156005 10.634444 6.078566 6.864801 37 H 4.417739 8.636901 11.407128 6.614161 7.305014 38 H 6.771108 10.732055 12.757594 8.027790 8.818259 39 H 7.120619 9.729194 9.894081 5.846566 7.486184 40 H 4.918508 7.346225 8.078624 3.670794 5.633718 41 H 6.582506 4.511691 2.585904 2.263276 3.717637 42 H 8.834302 4.505989 2.589164 5.989964 6.016251 43 H 7.291812 2.556630 4.508647 5.761178 5.359253 44 H 4.094732 2.295609 6.138620 3.359552 2.079118 45 H 3.531250 3.836597 6.740448 2.705894 2.048144 46 H 4.207419 4.672474 5.544617 2.582420 5.136139 47 H 3.481102 4.401237 6.593692 3.918591 5.940814 48 H 4.619262 3.528261 4.881574 3.307314 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258980 0.000000 8 N 4.480384 6.441881 0.000000 9 N 9.224521 11.339800 7.628580 0.000000 10 C 1.319566 1.359510 5.768244 10.033046 0.000000 11 C 2.201652 1.320671 5.661053 11.375030 2.088869 12 C 2.435521 3.602593 3.348219 10.005550 3.474978 13 C 3.281326 4.363546 2.969800 10.016428 4.256111 14 C 4.615327 5.856727 2.477444 10.048896 5.712071 15 C 5.708699 6.853022 3.164432 10.350761 6.722490 16 C 4.747862 6.427211 1.301704 8.885663 6.006984 17 C 6.097672 8.073935 2.308076 7.753210 7.414773 18 C 5.302661 7.401938 1.381214 6.860042 6.610503 19 C 8.298135 10.464905 6.488039 1.157926 9.188476 20 C 5.691500 7.916817 2.466479 5.385888 6.925783 21 C 6.608799 8.853344 3.731758 4.830897 7.807530 22 C 7.330407 9.584648 4.877050 3.508258 8.428041 23 C 7.241245 9.463611 5.082468 2.596093 8.246472 24 C 6.413901 8.592500 4.250746 3.508553 7.414181 25 C 5.583125 7.776595 2.869335 4.832103 6.709208 26 C 3.968089 4.256255 4.434204 11.372092 4.565745 27 C 4.310880 4.309607 5.216649 11.585051 4.639581 28 C 5.374812 4.839091 6.565113 12.913755 5.453239 29 C 6.067234 5.297907 7.223648 13.977499 6.132207 30 C 5.829128 5.250678 6.683883 13.809362 6.075821 31 C 4.846848 4.747653 5.348173 12.568970 5.340501 32 H 2.099626 2.152035 6.400973 9.770028 1.080737 33 H 3.229965 2.150785 6.133855 12.303179 3.150012 34 H 3.214751 4.975919 1.978537 8.181346 4.337570 35 H 5.108534 6.101364 3.321221 10.943642 6.142833 36 H 6.974017 8.972857 3.350899 7.706285 8.280140 37 H 6.978985 9.172885 4.068927 5.637113 8.202351 38 H 8.164547 10.402072 5.836373 3.487602 9.234473 39 H 6.665607 8.738977 4.893312 3.488190 7.545093 40 H 5.160176 7.246524 2.520763 5.647899 6.256727 41 H 4.110454 4.391616 4.985155 10.808875 4.448958 42 H 7.003741 6.004615 8.298740 14.987786 6.940044 43 H 6.625902 5.928555 7.431462 14.701783 6.849158 44 H 3.264250 3.971105 4.035065 10.905986 4.128836 45 H 2.521511 4.196617 2.733663 9.136892 3.756186 46 H 5.583290 6.871442 2.968375 9.613005 6.584597 47 H 6.623779 7.853557 3.464535 10.531338 7.699750 48 H 6.029616 6.830761 4.169438 11.308806 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339655 1.550131 0.000000 14 C 4.754971 2.547363 1.559958 0.000000 15 C 5.827226 3.914034 2.551038 1.534591 0.000000 16 C 5.435053 2.956858 2.518802 1.506665 2.483349 17 C 7.216271 4.762560 4.810633 3.914180 4.677919 18 C 6.680919 4.355709 4.268622 3.669743 4.344280 19 C 10.414809 8.933333 8.936932 8.922533 9.254867 20 C 7.408244 5.334124 5.287169 4.936553 5.475445 21 C 8.397232 6.366955 6.524137 6.143327 6.765247 22 C 9.284181 7.446866 7.594017 7.342805 7.879581 23 C 9.285474 7.636739 7.628408 7.536953 7.918361 24 C 8.402938 6.804632 6.607899 6.599994 6.859385 25 C 7.418480 5.607505 5.350923 5.237088 5.548737 26 C 3.205106 2.506566 1.523984 2.531163 3.006490 27 C 3.592872 3.568780 2.536970 3.623752 3.675414 28 C 4.221190 4.698791 3.806977 4.768881 4.683812 29 C 4.521299 5.054413 4.348115 5.121325 5.137446 30 C 4.214135 4.367898 3.843126 4.414484 4.679894 31 C 3.558480 3.090501 2.553827 3.112249 3.643536 32 H 3.132468 4.460882 5.181516 6.618701 7.568280 33 H 1.081515 2.856872 3.537750 4.810495 5.840034 34 H 4.348873 2.645291 1.931027 2.509642 3.071882 35 H 4.876876 2.762380 2.165305 1.092983 2.159905 36 H 8.138772 5.719127 5.868591 4.950118 5.679097 37 H 8.632473 6.514070 6.807077 6.304133 7.042544 38 H 10.122999 8.306503 8.554081 8.274233 8.860677 39 H 8.657995 7.269212 6.957130 7.080270 7.202052 40 H 6.865282 5.127165 4.639090 4.612786 4.771551 41 H 3.906290 3.820722 2.739673 3.875073 3.819052 42 H 5.344940 6.099432 5.431049 6.173114 6.106530 43 H 4.867247 5.044403 4.688188 5.085124 5.397088 44 H 2.736053 1.091211 2.188946 2.810535 4.234353 45 H 3.312030 1.091443 2.178588 2.765448 4.188976 46 H 6.001356 4.198195 2.769861 2.164871 1.091994 47 H 6.785687 4.710389 3.502148 2.169647 1.092016 48 H 5.788072 4.239787 2.812111 2.173157 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430111 0.000000 18 C 2.224404 1.367027 0.000000 19 C 7.737130 6.608793 5.702122 0.000000 20 C 3.595720 2.535412 1.474244 4.227963 0.000000 21 C 4.715916 3.024286 2.501928 3.721218 1.401044 22 C 5.973076 4.402294 3.774168 2.455049 2.421078 23 C 6.315438 5.195702 4.263965 1.438167 2.789796 24 C 5.539917 4.939340 3.765100 2.455005 2.421148 25 C 4.155712 3.758857 2.487234 3.722143 1.400446 26 C 3.861024 6.236329 5.758814 10.319643 6.777519 27 C 4.886754 7.252604 6.585460 10.596501 7.417827 28 C 6.136801 8.537810 7.935506 11.943792 8.799184 29 C 6.574816 8.974336 8.560637 12.968018 9.573824 30 C 5.854486 8.179330 7.946960 12.750352 9.092498 31 C 4.506583 6.813966 6.585662 11.490581 7.752116 32 H 6.802744 8.040512 7.144928 9.018743 7.253551 33 H 5.688138 7.593696 7.199307 11.311530 8.078151 34 H 2.489401 4.245067 3.229220 7.127278 3.829903 35 H 2.120827 4.259112 4.328722 9.803637 5.703624 36 H 3.488738 1.079878 2.209925 6.601499 2.936587 37 H 4.818083 2.734935 2.724659 4.588577 2.160813 38 H 6.861860 5.068445 4.649418 2.673552 3.405615 39 H 6.185308 5.879588 4.636442 2.673575 3.405808 40 H 3.776291 4.027363 2.685762 4.597592 2.150692 41 H 4.924957 7.180564 6.337325 9.864015 6.984312 42 H 7.639953 10.041079 9.638749 13.993105 10.647239 43 H 6.488277 8.719995 8.631016 13.624713 9.850628 44 H 3.342983 5.069732 4.941488 9.816934 6.063132 45 H 2.571643 3.923319 3.505828 8.053147 4.429534 46 H 2.756868 4.791190 4.174080 8.553834 5.068567 47 H 2.695068 4.494733 4.395817 9.426850 5.581178 48 H 3.437673 5.711752 5.399156 10.229266 6.520966 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407068 1.400016 0.000000 24 C 2.791591 2.429126 1.399063 0.000000 25 C 2.417262 2.791964 2.407349 1.386970 0.000000 26 C 8.038210 9.086624 9.048565 7.955485 6.740528 27 C 8.739097 9.657177 9.422729 8.216122 7.123744 28 C 10.121006 11.043067 10.790960 9.566011 8.494103 29 C 10.854781 11.875918 11.752546 10.585898 9.433856 30 C 10.305403 11.423925 11.461846 10.391347 9.153667 31 C 8.942442 10.082113 10.175697 9.154153 7.887179 32 H 8.053404 8.508944 8.218593 7.431166 6.914252 33 H 9.089856 10.064500 10.129377 9.234954 8.168357 34 H 5.155070 6.041626 5.872963 4.756836 3.573955 35 H 6.798183 8.069733 8.394612 7.545774 6.169711 36 H 2.924881 4.245404 5.261163 5.279941 4.283623 37 H 1.084667 2.135839 3.386943 3.876048 3.403816 38 H 2.149376 1.084014 2.156808 3.409609 3.875935 39 H 3.875705 3.409764 2.155849 1.084140 2.150515 40 H 3.397690 3.875735 3.392131 2.145330 1.083807 41 H 8.326828 9.130241 8.762122 7.500441 6.509317 42 H 11.934082 12.945620 12.796131 11.610112 10.478294 43 H 11.013358 12.183936 12.307561 11.286193 10.016494 44 H 7.009625 8.170426 8.489905 7.733102 6.498251 45 H 5.364731 6.456104 6.741740 6.029383 4.846898 46 H 6.425387 7.411044 7.280309 6.125199 4.893803 47 H 6.780586 7.934227 8.075865 7.110636 5.798380 48 H 7.825669 8.926504 8.915896 7.805303 6.523478 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403648 1.386389 0.000000 29 C 2.824488 2.432438 1.385471 0.000000 30 C 2.444369 2.791722 2.382230 1.391324 0.000000 31 C 1.394880 2.381548 2.718953 2.393300 1.384757 32 H 5.533458 5.463502 6.245123 7.015475 7.070445 33 H 3.044825 3.539066 3.907085 3.884112 3.429557 34 H 3.199751 3.616815 5.002709 5.884067 5.638983 35 H 2.742952 4.022173 4.969706 5.021691 4.065946 36 H 7.287383 8.326592 9.605354 10.008500 9.167021 37 H 8.326490 9.166171 10.530134 11.147817 10.474720 38 H 10.060524 10.676088 12.062210 12.863665 12.365061 39 H 8.192151 8.270566 9.572328 10.686642 10.632370 40 H 5.931111 6.198525 7.549349 8.541039 8.353928 41 H 2.150782 1.082288 2.146936 3.405937 3.873852 42 H 3.907481 3.405919 2.145279 1.083291 2.165908 43 H 3.410209 3.874692 3.380780 2.166451 1.083594 44 H 2.746451 3.990452 4.917528 4.969161 4.034952 45 H 3.457250 4.471204 5.688350 6.113775 5.417521 46 H 3.347466 3.694241 4.800367 5.516678 5.290040 47 H 4.007625 4.731016 5.656751 5.990235 5.435552 48 H 2.667866 3.178192 3.938765 4.281119 3.911071 31 32 33 34 35 31 C 0.000000 32 H 6.376405 0.000000 33 H 2.972021 4.165189 0.000000 34 H 4.434410 4.966317 4.925238 0.000000 35 H 2.796629 7.125198 4.720360 3.515203 0.000000 36 H 7.805751 8.861676 8.518144 5.285748 5.201931 37 H 9.093196 8.518235 9.254817 5.684050 6.805416 38 H 11.009642 9.277380 10.904726 7.065639 8.938824 39 H 9.467835 7.466700 9.520961 5.037451 8.088550 40 H 7.143727 6.520320 7.581552 2.783303 5.628353 41 H 3.371841 5.124883 4.128032 3.185746 4.516312 42 H 3.388288 7.773887 4.646121 6.937078 6.028452 43 H 2.134543 7.863716 3.942445 6.556771 4.534077 44 H 2.799626 5.165087 2.694376 3.631131 2.580023 45 H 4.099106 4.604454 3.798663 2.526095 3.094551 46 H 4.288521 7.319681 6.177168 2.624081 3.062929 47 H 4.442102 8.545794 6.759380 3.894019 2.514825 48 H 3.111767 7.776555 5.647139 3.725521 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304792 0.000000 38 H 4.709173 2.464201 0.000000 39 H 6.294346 4.960128 4.302272 0.000000 40 H 4.753619 4.298179 4.959723 2.479209 0.000000 41 H 8.257337 8.866582 10.172135 7.450163 5.536582 42 H 11.070710 12.230901 13.937708 11.671852 9.566150 43 H 9.655795 11.096968 13.091853 11.581472 9.261058 44 H 5.955772 7.008997 8.972982 8.261576 6.070636 45 H 4.829054 5.474434 7.277498 6.601216 4.538549 46 H 5.804384 6.861038 8.438274 6.353318 4.009137 47 H 5.388504 6.968927 8.867546 7.527373 5.132857 48 H 6.710708 8.105464 9.918223 8.070805 5.680625 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956941 2.528877 0.000000 44 H 4.484778 5.966469 4.506636 0.000000 45 H 4.552422 7.169194 6.066667 1.778076 0.000000 46 H 3.522723 6.479694 6.126837 4.755406 4.377593 47 H 4.895994 6.910725 6.020204 4.915390 4.848530 48 H 3.518263 5.183673 4.622115 4.442282 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776153 1.772820 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359008 0.0722489 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926173256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000174 -0.000016 0.000041 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2939 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1282 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 5 cycles NFock= 5 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 -0.000001422 -0.000003205 -0.000000862 2 9 -0.000001613 -0.000001377 -0.000001311 3 9 0.000000305 0.000002941 0.000001714 4 8 -0.000001364 0.000002558 -0.000001275 5 7 0.000002760 -0.000002570 0.000000357 6 7 -0.000004223 0.000000743 -0.000001156 7 7 -0.000001841 0.000001636 -0.000001647 8 7 0.000001937 -0.000001370 -0.000000440 9 7 0.000003027 0.000000535 0.000001887 10 6 -0.000004420 0.000003309 0.000005214 11 6 -0.000001307 0.000005625 0.000002369 12 6 -0.000004774 0.000003340 0.000002764 13 6 0.000004060 -0.000002041 -0.000001007 14 6 -0.000004476 -0.000003656 -0.000001321 15 6 0.000003177 -0.000001434 -0.000002128 16 6 0.000001554 0.000000802 -0.000001557 17 6 0.000001229 -0.000002045 -0.000002104 18 6 -0.000000009 -0.000001797 -0.000000311 19 6 -0.000001407 0.000001700 -0.000002359 20 6 0.000000640 -0.000001015 -0.000001603 21 6 -0.000000174 -0.000001449 0.000000747 22 6 -0.000000250 -0.000000711 0.000001110 23 6 0.000001625 0.000000241 -0.000001035 24 6 0.000003621 -0.000000423 0.000000484 25 6 0.000000587 0.000000810 -0.000000377 26 6 -0.000000171 0.000000736 0.000002197 27 6 -0.000001159 0.000002582 0.000000311 28 6 0.000003807 0.000000902 -0.000000663 29 6 -0.000002251 0.000001129 0.000002627 30 6 -0.000001215 0.000000871 -0.000001193 31 6 0.000000860 -0.000000785 0.000000312 32 1 -0.000002932 0.000002728 0.000001693 33 1 -0.000003473 -0.000000618 0.000001367 34 1 0.000001072 0.000000490 0.000001031 35 1 0.000000514 -0.000002736 -0.000000124 36 1 -0.000000397 -0.000003026 -0.000001497 37 1 -0.000000038 -0.000002691 -0.000000996 38 1 -0.000000134 -0.000001179 -0.000000868 39 1 0.000001477 0.000001759 -0.000000083 40 1 0.000001591 0.000000414 0.000000050 41 1 0.000001472 0.000001298 0.000000715 42 1 0.000000216 0.000001673 0.000000115 43 1 -0.000000234 -0.000000453 -0.000000246 44 1 -0.000000610 -0.000001619 0.000001711 45 1 -0.000001196 -0.000000684 -0.000000471 46 1 0.000001767 -0.000000553 -0.000000662 47 1 0.000002310 -0.000001313 -0.000001256 48 1 0.000001482 -0.000000069 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003363 RMS 0.000000782 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= -1.14D-09 DEPred=-1.07D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.87D-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 --- 0.00139 0.00239 0.00312 0.00376 0.00736 Eigenvalues --- 0.00970 0.01131 0.01259 0.01437 0.01635 Eigenvalues --- 0.01794 0.01809 0.01873 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 --- 0.02419 0.02489 0.02577 0.02813 0.03700 Eigenvalues --- 0.04482 0.04838 0.05119 0.05138 0.05518 Eigenvalues --- 0.05628 0.05662 0.05944 0.06739 0.06865 Eigenvalues --- 0.07595 0.08444 0.08525 0.09523 0.12714 Eigenvalues --- 0.15559 0.15691 0.15967 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16018 Eigenvalues --- 0.16024 0.16074 0.16480 0.17058 0.17444 Eigenvalues --- 0.19032 0.19743 0.20878 0.22025 0.22232 Eigenvalues --- 0.22756 0.23014 0.23267 0.23592 0.24016 Eigenvalues --- 0.24481 0.24613 0.24794 0.24867 0.24971 Eigenvalues --- 0.25006 0.25320 0.25543 0.25955 0.26312 Eigenvalues --- 0.28227 0.29213 0.29573 0.30719 0.31615 Eigenvalues --- 0.32769 0.33127 0.34486 0.34590 0.34634 Eigenvalues --- 0.34714 0.34755 0.34970 0.35242 0.35376 Eigenvalues --- 0.35477 0.35493 0.35544 0.35562 0.35593 Eigenvalues --- 0.35664 0.35794 0.36001 0.36103 0.37280 Eigenvalues --- 0.39317 0.39845 0.39923 0.41970 0.42539 Eigenvalues --- 0.43007 0.43489 0.45801 0.46066 0.46672 Eigenvalues --- 0.46828 0.46937 0.47311 0.47523 0.47743 Eigenvalues --- 0.48078 0.48673 0.49905 0.50934 0.52957 Eigenvalues --- 0.53504 0.54002 0.54611 0.56126 0.60227 Eigenvalues --- 0.65175 0.69051 1.30094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.16055222D-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= 1.39218012D-03 Quartic linear search produced a step of -0.03711. Iteration 1 RMS(Cart)= 0.00007056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27701 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24459 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65596 -0.00000 0.00000 -0.00001 -0.00001 2.65595 R6 1.84153 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45986 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92932 0.00000 -0.00000 0.00001 0.00001 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 0.00000 2.64385 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 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 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25557 0.00000 -0.00000 0.00000 0.00000 2.25557 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14318 -0.00000 0.00000 -0.00001 -0.00001 2.14317 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 1.90236 0.00000 -0.00000 0.00001 0.00001 1.90237 A17 1.85970 0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93272 0.00000 -0.00000 0.00001 0.00001 1.93273 A19 1.91822 -0.00000 0.00000 -0.00001 -0.00001 1.91821 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91253 -0.00000 0.00000 -0.00001 -0.00001 1.91252 A22 1.93155 0.00000 -0.00000 0.00001 0.00001 1.93156 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92737 -0.00000 0.00000 -0.00001 -0.00001 1.92737 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 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92418 -0.00000 -0.00000 -0.00000 -0.00000 1.92418 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 -0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13705 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00001 -0.00001 2.10946 A44 2.24749 -0.00000 -0.00000 0.00001 0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 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 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 -0.00000 0.00000 0.00000 2.09404 A57 2.09023 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 1.05327 D46 -3.10685 -0.00000 0.00000 -0.00000 -0.00000 -3.10685 D47 -1.04207 -0.00000 0.00000 -0.00001 -0.00001 -1.04208 D48 -0.02085 0.00000 -0.00000 0.00001 0.00000 -0.02085 D49 -3.13083 0.00000 -0.00000 -0.00000 -0.00001 -3.13083 D50 2.04813 -0.00000 -0.00000 -0.00000 -0.00001 2.04812 D51 -1.06184 -0.00000 -0.00000 -0.00001 -0.00002 -1.06186 D52 -2.12298 0.00000 -0.00000 -0.00000 -0.00000 -2.12299 D53 1.05023 -0.00000 -0.00000 -0.00001 -0.00001 1.05022 D54 1.01284 -0.00000 0.00000 -0.00002 -0.00001 1.01283 D55 3.10671 -0.00000 0.00000 -0.00002 -0.00002 3.10670 D56 -1.08298 -0.00000 0.00000 -0.00002 -0.00002 -1.08300 D57 -1.11989 0.00000 0.00000 -0.00001 -0.00001 -1.11990 D58 0.97398 0.00000 0.00000 -0.00001 -0.00001 0.97397 D59 3.06747 0.00000 0.00000 -0.00002 -0.00002 3.06746 D60 3.09459 0.00000 0.00000 -0.00001 -0.00001 3.09458 D61 -1.09472 0.00000 0.00000 -0.00001 -0.00001 -1.09473 D62 0.99877 -0.00000 0.00000 -0.00002 -0.00002 0.99876 D63 2.35103 0.00000 0.00000 0.00002 0.00002 2.35106 D64 -0.81291 -0.00000 0.00000 0.00001 0.00001 -0.81290 D65 -1.79301 0.00000 0.00000 0.00002 0.00002 -1.79298 D66 1.32623 -0.00000 0.00000 0.00001 0.00001 1.32625 D67 0.28802 0.00000 0.00000 0.00002 0.00002 0.28804 D68 -2.87593 0.00000 0.00000 0.00001 0.00001 -2.87591 D69 -0.01257 0.00000 -0.00000 0.00001 0.00001 -0.01256 D70 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D71 3.10499 0.00000 -0.00000 0.00001 0.00001 3.10500 D72 -0.02259 0.00000 -0.00000 0.00000 0.00000 -0.02259 D73 2.86140 0.00000 -0.00001 0.00011 0.00010 2.86150 D74 -0.28136 0.00000 -0.00001 0.00011 0.00011 -0.28126 D75 -0.29487 0.00000 -0.00001 0.00012 0.00011 -0.29476 D76 2.84556 0.00000 -0.00001 0.00012 0.00011 2.84567 D77 3.12908 0.00000 -0.00000 0.00001 0.00000 3.12909 D78 -0.03084 0.00000 -0.00000 0.00001 0.00001 -0.03083 D79 -0.01135 0.00000 -0.00000 0.00000 0.00000 -0.01135 D80 3.11191 0.00000 -0.00000 0.00001 0.00001 3.11192 D81 -3.13251 -0.00000 0.00000 -0.00000 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3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11091 -0.00000 0.00000 -0.00001 -0.00001 -3.11092 D102 0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13745 0.00000 -0.00000 0.00001 0.00001 3.13746 D105 -0.01955 -0.00000 -0.00000 0.00000 0.00000 -0.01955 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 D107 -3.13056 -0.00000 -0.00000 -0.00001 -0.00001 -3.13057 D108 -0.00162 -0.00000 0.00000 -0.00001 -0.00001 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13602 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 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 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13039 0.00000 0.00000 0.00001 0.00001 3.13039 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000448 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.544981D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947509 6.664939 2 9 0 -2.011509 10.803126 2.889709 3 9 0 2.350459 9.529449 -0.057372 4 8 0 1.107039 8.410723 4.442253 5 7 0 1.134126 11.170747 5.057519 6 7 0 2.182676 10.901483 5.860932 7 7 0 2.701710 12.555626 4.412688 8 7 0 -0.483063 7.355946 6.490670 9 7 0 3.712676 4.224901 12.039323 10 6 0 3.095447 11.756087 5.439324 11 6 0 1.462182 12.153008 4.199053 12 6 0 -0.086777 10.392973 5.137920 13 6 0 -0.044990 9.172830 4.182709 14 6 0 -1.330231 8.307963 4.366123 15 6 0 -1.303543 7.079371 3.446980 16 6 0 -1.463247 7.860849 5.798754 17 6 0 -2.194692 7.255976 8.035839 18 6 0 -0.875996 7.013158 7.769675 19 6 0 2.938072 4.698220 11.320468 20 6 0 0.107478 6.424442 8.696816 21 6 0 -0.142959 6.372064 10.074302 22 6 0 0.779631 5.803850 10.938400 23 6 0 1.975763 5.285723 10.427652 24 6 0 2.242371 5.340152 9.055305 25 6 0 1.310148 5.907454 8.199260 26 6 0 0.061089 9.664472 2.744110 27 6 0 1.175308 9.353175 1.965830 28 6 0 1.265859 9.842480 0.671821 29 6 0 0.286658 10.640987 0.103416 30 6 0 -0.829840 10.957586 0.870864 31 6 0 -0.920224 10.467488 2.162835 32 1 0 4.075868 11.808867 5.890967 33 1 0 0.774537 12.537146 3.457934 34 1 0 0.973776 7.975285 5.303811 35 1 0 -2.195491 8.928242 4.118760 36 1 0 -2.751202 7.051476 8.938399 37 1 0 -1.057024 6.792674 10.479361 38 1 0 0.584450 5.766432 12.004041 39 1 0 3.171338 4.937344 8.667843 40 1 0 1.505765 5.947104 7.133990 41 1 0 1.965626 8.736382 2.373646 42 1 0 0.400027 11.002603 -0.911425 43 1 0 -1.629121 11.578385 0.483653 44 1 0 -0.935056 11.038179 4.903673 45 1 0 -0.171349 10.052952 6.171592 46 1 0 -0.415594 6.478965 3.655573 47 1 0 -2.191389 6.465165 3.611226 48 1 0 -1.283097 7.385990 2.398802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828284 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660524 4.226029 4.800444 0.000000 5 N 5.455261 3.837911 5.507761 2.827900 0.000000 6 N 5.987556 5.140916 6.077578 3.061622 1.348122 7 N 7.641782 5.254061 5.409488 4.441179 2.188839 8 N 2.555509 5.214030 7.458539 2.799462 4.384282 9 N 9.343824 12.639413 13.278700 9.056816 10.180338 10 C 7.260353 5.787026 5.977172 4.017384 2.082109 11 C 6.584030 3.950075 5.078311 3.766958 1.345148 12 C 4.072468 2.987853 5.803176 2.416292 1.449828 13 C 4.022179 2.863024 4.882995 1.405468 2.479370 14 C 2.842633 2.978216 5.882756 2.440624 3.840133 15 C 3.723288 3.831203 5.624508 2.928135 5.027467 16 C 1.734122 4.173742 7.184900 2.957842 4.272142 17 C 1.716960 6.252878 9.556523 5.014851 5.939432 18 C 2.539532 6.282301 8.832009 4.117930 5.355551 19 C 8.188712 11.525880 12.375028 8.027777 9.185443 20 C 3.984515 7.575319 9.555514 4.800598 6.068435 21 C 4.696665 8.645471 10.901240 6.118709 7.058784 22 C 6.071686 9.877482 11.715571 7.007347 7.969569 23 C 6.755363 10.156803 11.317479 6.807739 8.011254 24 C 6.293529 9.271146 10.030093 5.656645 7.155861 25 C 4.977563 7.949360 9.075961 4.519149 6.132192 26 C 5.240825 2.369260 3.620462 2.355756 2.961778 27 C 6.417437 3.621010 2.346358 2.650575 3.586615 28 C 7.575751 4.072224 1.343901 4.036249 4.584320 29 C 7.801857 3.615424 2.349605 4.946980 5.053908 30 C 6.868947 2.344341 3.607700 4.795084 4.629328 31 C 5.549086 1.353477 4.062832 3.679107 3.618580 32 H 8.065694 6.861138 6.599660 4.739209 3.123408 33 H 6.731952 3.330429 4.887447 4.255210 2.134250 34 H 4.165573 4.768279 5.749171 0.974498 3.208948 35 H 2.834432 2.249356 6.202192 3.358449 4.122675 36 H 2.452829 7.156023 10.634434 6.078561 6.864794 37 H 4.417733 8.636989 11.407174 6.614221 7.305138 38 H 6.771102 10.732117 12.757616 8.027827 8.818330 39 H 7.120629 9.729138 9.893970 5.846477 7.485986 40 H 4.918525 7.346161 8.078514 3.670674 5.633498 41 H 6.582500 4.511691 2.585904 2.263263 3.717620 42 H 8.834316 4.505987 2.589165 5.989957 6.016267 43 H 7.291839 2.556630 4.508648 5.761178 5.359287 44 H 4.094758 2.295659 6.138634 3.359551 2.079124 45 H 3.531267 3.836626 6.740442 2.705884 2.048144 46 H 4.207424 4.672457 5.544588 2.582434 5.136137 47 H 3.481086 4.401232 6.593696 3.918601 5.940818 48 H 4.619248 3.528228 4.881591 3.307343 5.218824 6 7 8 9 10 6 N 0.000000 7 N 2.258981 0.000000 8 N 4.480353 6.441852 0.000000 9 N 9.224432 11.339690 7.628579 0.000000 10 C 1.319565 1.359511 5.768215 10.032931 0.000000 11 C 2.201651 1.320671 5.661033 11.374948 2.088869 12 C 2.435518 3.602595 3.348209 10.005514 3.474979 13 C 3.281336 4.363549 2.969791 10.016408 4.256130 14 C 4.615335 5.856736 2.477444 10.048896 5.712088 15 C 5.708715 6.853029 3.164448 10.350788 6.722516 16 C 4.747849 6.427205 1.301705 8.885662 6.006976 17 C 6.097646 8.073925 2.308076 7.753211 7.414746 18 C 5.302626 7.401911 1.381214 6.860042 6.610467 19 C 8.298050 10.464804 6.488037 1.157927 9.188369 20 C 5.691448 7.916767 2.466479 5.385888 6.925724 21 C 6.608836 8.853387 3.731771 4.830894 7.807561 22 C 7.330422 9.584664 4.877059 3.508256 8.428047 23 C 7.241168 9.463523 5.082468 2.596092 8.246376 24 C 6.413734 8.592319 4.250738 3.508553 7.413992 25 C 5.582957 7.776423 2.869323 4.832102 6.709027 26 C 3.968111 4.256266 4.434197 11.372071 4.565781 27 C 4.310901 4.309607 5.216636 11.585020 4.639621 28 C 5.374841 4.839103 6.565103 12.913721 5.453290 29 C 6.067267 5.297938 7.223640 13.977468 6.132264 30 C 5.829166 5.250724 6.683882 13.809343 6.075879 31 C 4.846882 4.747691 5.348173 12.568956 5.340551 32 H 2.099625 2.152037 6.400938 9.769889 1.080737 33 H 3.229961 2.150789 6.133831 12.303102 3.150013 34 H 3.214725 4.975879 1.978533 8.181325 4.337547 35 H 5.108541 6.101384 3.321216 10.943636 6.142851 36 H 6.973988 8.972846 3.350900 7.706294 8.280108 37 H 6.979101 9.173015 4.068951 5.637107 8.202467 38 H 8.164611 10.402143 5.836386 3.487601 9.234532 39 H 6.665370 8.738713 4.893298 3.488194 7.544823 40 H 5.159919 7.246263 2.520741 5.647896 6.256458 41 H 4.110467 4.391599 4.985134 10.808836 4.448989 42 H 7.003776 6.004649 8.298732 14.987753 6.940104 43 H 6.625943 5.928611 7.431466 14.701770 6.849219 44 H 3.264242 3.971118 4.035058 10.905946 4.128833 45 H 2.521497 4.196617 2.733645 9.136853 3.756174 46 H 5.583304 6.871435 2.968404 9.613047 6.584618 47 H 6.623786 7.853564 3.464544 10.531362 7.699769 48 H 6.029645 6.830780 4.169453 11.308840 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525564 0.000000 13 C 3.339655 1.550136 0.000000 14 C 4.754982 2.547374 1.559962 0.000000 15 C 5.827233 3.914046 2.551044 1.534593 0.000000 16 C 5.435054 2.956860 2.518799 1.506664 2.483356 17 C 7.216272 4.762561 4.810630 3.914178 4.677923 18 C 6.680904 4.355703 4.268615 3.669743 4.344292 19 C 10.414734 8.933299 8.936912 8.922532 9.254890 20 C 7.408210 5.334109 5.287159 4.936554 5.475463 21 C 8.397283 6.367004 6.524167 6.143341 6.765253 22 C 9.284207 7.446898 7.594037 7.342815 7.879591 23 C 9.285409 7.636710 7.628391 7.536954 7.918384 24 C 8.402791 6.804546 6.607846 6.599986 6.859424 25 C 7.418337 5.607413 5.350865 5.237078 5.548777 26 C 3.205110 2.506571 1.523985 2.531169 3.006492 27 C 3.592861 3.568781 2.536968 3.623755 3.675417 28 C 4.221190 4.698798 3.806979 4.768887 4.683812 29 C 4.521317 5.054423 4.348115 5.121328 5.137438 30 C 4.214171 4.367916 3.843132 4.414490 4.679884 31 C 3.558514 3.090520 2.553834 3.112255 3.643529 32 H 3.132469 4.460881 5.181535 6.618715 7.568307 33 H 1.081515 2.856868 3.537732 4.810493 5.840021 34 H 4.348839 2.645280 1.931027 2.509658 3.071915 35 H 4.876898 2.762390 2.165310 1.092981 2.159904 36 H 8.138774 5.719126 5.868587 4.950114 5.679100 37 H 8.632604 6.514179 6.807142 6.304159 7.042539 38 H 10.123074 8.306567 8.554121 8.274248 8.860678 39 H 8.657777 7.269082 6.957049 7.080254 7.202100 40 H 6.865057 5.127011 4.638988 4.612767 4.771612 41 H 3.906264 3.820715 2.739666 3.875072 3.819057 42 H 5.344959 6.099442 5.431051 6.173118 6.106520 43 H 4.867294 5.044425 4.688196 5.085132 5.397077 44 H 2.736071 1.091209 2.188956 2.810552 4.234371 45 H 3.312035 1.091442 2.178586 2.765450 4.188981 46 H 6.001348 4.198206 2.769861 2.164873 1.091994 47 H 6.785697 4.710399 3.502153 2.169647 1.092015 48 H 5.788084 4.239799 2.812122 2.173156 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430110 0.000000 18 C 2.224404 1.367027 0.000000 19 C 7.737129 6.608795 5.702121 0.000000 20 C 3.595721 2.535414 1.474245 4.227961 0.000000 21 C 4.715926 3.024275 2.501930 3.721214 1.401046 22 C 5.973083 4.402287 3.774169 2.455048 2.421079 23 C 6.315438 5.195706 4.263966 1.438165 2.789796 24 C 5.539914 4.939354 3.765104 2.455003 2.421150 25 C 4.155707 3.758871 2.487237 3.722140 1.400448 26 C 3.861024 6.236329 5.758810 10.319622 6.777511 27 C 4.886749 7.252597 6.585449 10.596471 7.417811 28 C 6.136800 8.537808 7.935498 11.943759 8.799169 29 C 6.574816 8.974337 8.560632 12.967989 9.573812 30 C 5.854492 8.179340 7.946964 12.750335 9.092496 31 C 4.506589 6.813975 6.585667 11.490568 7.752116 32 H 6.802731 8.040474 7.144881 9.018613 7.253479 33 H 5.688134 7.593701 7.199293 11.311459 8.078119 34 H 2.489406 4.245064 3.229214 7.127256 3.829892 35 H 2.120822 4.259106 4.328717 9.803630 5.703620 36 H 3.488736 1.079879 2.209928 6.601508 2.936594 37 H 4.818101 2.734910 2.724662 4.588572 2.160816 38 H 6.861868 5.068431 4.649418 2.673553 3.405615 39 H 6.185300 5.879605 4.636445 2.673577 3.405810 40 H 3.776282 4.027388 2.685768 4.597588 2.150694 41 H 4.924946 7.180548 6.337305 9.863976 6.984287 42 H 7.639955 10.041081 9.638744 13.993075 10.647227 43 H 6.488288 8.720012 8.631026 13.624702 9.850632 44 H 3.342989 5.069734 4.941482 9.816896 6.063116 45 H 2.571638 3.923316 3.505815 8.053110 4.429513 46 H 2.756884 4.791207 4.174106 8.553873 5.068600 47 H 2.695070 4.494729 4.395822 9.426870 5.581189 48 H 3.437676 5.711750 5.399167 10.229296 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429130 1.399063 0.000000 25 C 2.417264 2.791966 2.407348 1.386970 0.000000 26 C 8.038240 9.086644 9.048549 7.955433 6.740474 27 C 8.739118 9.657189 9.422703 8.216060 7.123680 28 C 10.121028 11.043079 10.790933 9.565946 8.494040 29 C 10.854808 11.875934 11.752522 10.585839 9.433798 30 C 10.305440 11.423952 11.461834 10.391300 9.153620 31 C 8.942481 10.082142 10.175688 9.154110 7.887135 32 H 8.053424 8.508937 8.218478 7.430951 6.914052 33 H 9.089905 10.064526 10.129317 9.234816 8.168223 34 H 5.155095 6.041641 5.872944 4.756781 3.573891 35 H 6.798192 8.069738 8.394607 7.545759 6.169695 36 H 2.924860 4.245393 5.261174 5.279968 4.283651 37 H 1.084666 2.135836 3.386942 3.876050 3.403818 38 H 2.149373 1.084014 2.156812 3.409613 3.875937 39 H 3.875708 3.409769 2.155851 1.084140 2.150515 40 H 3.397693 3.875736 3.392128 2.145328 1.083807 41 H 8.326838 9.130243 8.762086 7.500369 6.509244 42 H 11.934108 12.945636 12.796106 11.610051 10.478237 43 H 11.013402 12.183969 12.307555 11.286152 10.016454 44 H 7.009669 8.170452 8.489874 7.733020 6.498166 45 H 5.364782 6.456136 6.741707 6.029289 4.846795 46 H 6.425406 7.411067 7.280348 6.125257 4.893863 47 H 6.780567 7.934216 8.075884 7.110688 5.798435 48 H 7.825680 8.926520 8.915925 7.805345 6.523518 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386390 0.000000 29 C 2.824487 2.432436 1.385472 0.000000 30 C 2.444371 2.791721 2.382233 1.391323 0.000000 31 C 1.394881 2.381546 2.718955 2.393297 1.384758 32 H 5.533497 5.463549 6.245183 7.015540 7.070508 33 H 3.044800 3.539020 3.907051 3.884100 3.429572 34 H 3.199752 3.616810 5.002705 5.884064 5.638986 35 H 2.742964 4.022184 4.969724 5.021708 4.065965 36 H 7.287382 8.326585 9.605352 10.008501 9.167030 37 H 8.326554 9.166225 10.530191 11.147880 10.474794 38 H 10.060564 10.676119 12.062242 12.863703 12.365109 39 H 8.192069 8.270470 9.572229 10.686549 10.632291 40 H 5.931017 6.198419 7.549247 8.540945 8.353845 41 H 2.150780 1.082289 2.146936 3.405936 3.873853 42 H 3.907481 3.405917 2.145279 1.083292 2.165907 43 H 3.410212 3.874692 3.380782 2.166450 1.083593 44 H 2.746467 3.990463 4.917549 4.969186 4.034986 45 H 3.457250 4.471198 5.688352 6.113781 5.417536 46 H 3.347454 3.694223 4.800342 5.516648 5.290014 47 H 4.007632 4.731023 5.656758 5.990237 5.435554 48 H 2.667875 3.178213 3.938779 4.281114 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376457 0.000000 33 H 2.972033 4.165192 0.000000 34 H 4.434416 4.966295 4.925194 0.000000 35 H 2.796646 7.125213 4.720376 3.515213 0.000000 36 H 7.805760 8.861631 8.518152 5.285746 5.201921 37 H 9.093271 8.518342 9.254946 5.684104 6.805439 38 H 11.009692 9.277430 10.904800 7.065670 8.938835 39 H 9.467761 7.466395 9.520756 5.037368 8.088527 40 H 7.143646 6.520032 7.581342 2.783180 5.628329 41 H 3.371840 5.124923 4.127976 3.185734 4.516318 42 H 3.388286 7.773957 4.646114 6.937074 6.028470 43 H 2.134544 7.863782 3.942480 6.556777 4.534097 44 H 2.799660 5.165082 2.694397 3.631124 2.580042 45 H 4.099120 4.604438 3.798666 2.526075 3.094550 46 H 4.288501 7.319705 6.177138 2.624121 3.062929 47 H 4.442104 8.545811 6.759377 3.894043 2.514827 48 H 3.111750 7.776604 5.647126 3.725563 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304730 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294381 4.960130 4.302278 0.000000 40 H 4.753661 4.298184 4.959724 2.479204 0.000000 41 H 8.257321 8.866624 10.172156 7.450056 5.536463 42 H 11.070712 12.230965 13.937746 11.671757 9.566056 43 H 9.655812 11.097049 13.091908 11.581399 9.260984 44 H 5.955770 7.009100 8.973040 8.261454 6.070499 45 H 4.829049 5.474550 7.277565 6.601081 4.538382 46 H 5.804402 6.861044 8.438288 6.353387 4.009224 47 H 5.388499 6.968882 8.867517 7.527446 5.132952 48 H 6.710705 8.105465 9.918231 8.070856 5.680682 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956941 2.528875 0.000000 44 H 4.484781 5.966496 4.506676 0.000000 45 H 4.552408 7.169201 6.066688 1.778072 0.000000 46 H 3.522708 6.479661 6.126811 4.755420 4.377601 47 H 4.895999 6.910728 6.020206 4.915409 4.848531 48 H 3.518293 5.183667 4.622089 4.442296 4.752117 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776155 1.772819 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722494 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926361391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000048 -0.000021 0.000031 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 3.77D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2070 702. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 -0.000000080 -0.000002373 -0.000001296 2 9 -0.000000695 -0.000001593 -0.000000609 3 9 0.000001473 0.000002787 0.000000695 4 8 -0.000000411 0.000000723 -0.000000843 5 7 0.000001720 -0.000000075 -0.000000300 6 7 -0.000004167 0.000002868 0.000002314 7 7 -0.000003388 0.000004883 0.000002637 8 7 0.000000568 -0.000000687 0.000000339 9 7 0.000001607 0.000001212 0.000000566 10 6 -0.000002688 -0.000000900 0.000000273 11 6 -0.000002072 0.000001544 0.000001088 12 6 -0.000003932 -0.000000386 0.000001382 13 6 0.000001143 0.000001081 -0.000001209 14 6 -0.000001464 -0.000003005 -0.000001084 15 6 0.000003340 -0.000000339 -0.000000929 16 6 0.000001117 -0.000001224 -0.000001718 17 6 0.000000525 -0.000003013 -0.000001878 18 6 0.000000590 -0.000001671 -0.000000186 19 6 0.000000991 0.000000595 -0.000000198 20 6 0.000001195 -0.000001108 -0.000000894 21 6 0.000000168 -0.000001381 -0.000001009 22 6 0.000001292 -0.000001364 -0.000000064 23 6 0.000000287 0.000000752 -0.000000968 24 6 0.000002473 -0.000000024 0.000001246 25 6 -0.000000333 0.000000919 -0.000000060 26 6 -0.000000623 0.000000142 0.000001571 27 6 0.000000352 0.000002002 -0.000000183 28 6 0.000000641 0.000001563 0.000001630 29 6 -0.000000453 0.000001042 0.000000759 30 6 -0.000000480 0.000000337 -0.000000461 31 6 -0.000000385 -0.000000410 0.000001336 32 1 -0.000002909 0.000003135 0.000001822 33 1 -0.000002877 0.000000054 0.000001005 34 1 0.000000585 0.000000614 0.000000459 35 1 0.000000113 -0.000001746 -0.000000766 36 1 0.000000014 -0.000003163 -0.000001514 37 1 -0.000000271 -0.000002376 -0.000001032 38 1 0.000000171 -0.000001301 -0.000000772 39 1 0.000001484 0.000001710 0.000000210 40 1 0.000001377 0.000000594 -0.000000168 41 1 0.000001174 0.000001781 0.000000475 42 1 0.000000031 0.000001574 0.000000500 43 1 -0.000000504 -0.000000481 -0.000000142 44 1 -0.000001267 -0.000000711 0.000000259 45 1 -0.000000991 -0.000000322 0.000000154 46 1 0.000001897 -0.000000373 -0.000000747 47 1 0.000001901 -0.000001628 -0.000001244 48 1 0.000001761 -0.000000260 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004883 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001905 RMS 0.000000405 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= -3.63D-10 DEPred=-4.54D-10 R= 7.98D-01 Trust test= 7.98D-01 RLast= 2.61D-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 --- 0.00139 0.00233 0.00310 0.00361 0.00728 Eigenvalues --- 0.00967 0.01126 0.01233 0.01335 0.01634 Eigenvalues --- 0.01771 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 --- 0.02418 0.02490 0.02684 0.03323 0.04287 Eigenvalues --- 0.04494 0.04832 0.05097 0.05312 0.05563 Eigenvalues --- 0.05599 0.05674 0.05937 0.06745 0.06902 Eigenvalues --- 0.07616 0.08508 0.08588 0.09571 0.12738 Eigenvalues --- 0.15323 0.15609 0.15754 0.15968 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16025 0.16072 0.16231 0.16909 0.17472 Eigenvalues --- 0.18962 0.19731 0.20876 0.22008 0.22224 Eigenvalues --- 0.22635 0.22896 0.23244 0.23568 0.23975 Eigenvalues --- 0.24417 0.24597 0.24831 0.24857 0.25001 Eigenvalues --- 0.25023 0.25241 0.25517 0.25945 0.26359 Eigenvalues --- 0.28553 0.29288 0.29843 0.30687 0.31798 Eigenvalues --- 0.32838 0.33185 0.34525 0.34581 0.34632 Eigenvalues --- 0.34692 0.34762 0.34911 0.35204 0.35387 Eigenvalues --- 0.35467 0.35495 0.35545 0.35563 0.35599 Eigenvalues --- 0.35667 0.35791 0.35945 0.36115 0.36658 Eigenvalues --- 0.39329 0.39859 0.40382 0.41954 0.42535 Eigenvalues --- 0.43101 0.43543 0.45791 0.45818 0.46638 Eigenvalues --- 0.46800 0.46945 0.47331 0.47609 0.47797 Eigenvalues --- 0.47990 0.48627 0.50175 0.51856 0.52600 Eigenvalues --- 0.53560 0.53923 0.55468 0.56110 0.60155 Eigenvalues --- 0.65078 0.68270 1.30035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.83117986D-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= 1.38879320D-03 Quartic linear search produced a step of -0.09027. Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00001 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 -0.00000 0.00001 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 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 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 -0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25557 -0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00001 -0.00001 2.14317 A14 2.21345 0.00000 -0.00000 0.00001 0.00001 2.21345 A15 1.94484 -0.00000 0.00000 -0.00001 -0.00001 1.94484 A16 1.90237 -0.00000 -0.00000 0.00000 0.00000 1.90237 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00001 0.00001 1.93273 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86731 A24 1.91955 0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93811 -0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 0.00000 -0.00001 -0.00001 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00001 0.00001 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 -0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00001 -0.00000 2.13705 A41 2.15802 0.00000 -0.00000 0.00001 0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 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 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 -0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 -0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 -0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 -0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 -0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 -0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 -0.00000 0.00000 0.00000 2.06797 A73 2.07377 0.00000 -0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06237 A76 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08061 0.00000 -0.00000 0.00000 0.00000 2.08061 A81 2.07852 0.00000 -0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00001 -0.00001 3.14196 D1 -0.00028 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00717 0.00000 0.00000 0.00001 0.00001 0.00718 D4 -3.11259 0.00000 0.00000 -0.00000 0.00000 -3.11259 D5 1.23698 0.00000 0.00000 -0.00002 -0.00002 1.23696 D6 -0.88283 -0.00000 0.00000 -0.00003 -0.00003 -0.88285 D7 -2.98101 -0.00000 0.00000 -0.00003 -0.00002 -2.98104 D8 0.00623 -0.00000 -0.00000 -0.00002 -0.00002 0.00621 D9 3.08469 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.829731D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947485 6.664928 2 9 0 -2.011513 10.803131 2.889713 3 9 0 2.350458 9.529458 -0.057366 4 8 0 1.107026 8.410700 4.442233 5 7 0 1.134146 11.170719 5.057515 6 7 0 2.182695 10.901451 5.860923 7 7 0 2.701717 12.555622 4.412706 8 7 0 -0.483064 7.355949 6.490667 9 7 0 3.712689 4.224957 12.039342 10 6 0 3.095468 11.756051 5.439312 11 6 0 1.462192 12.152998 4.199065 12 6 0 -0.086765 10.392956 5.137929 13 6 0 -0.044997 9.172820 4.182705 14 6 0 -1.330244 8.307957 4.366116 15 6 0 -1.303563 7.079373 3.446962 16 6 0 -1.463253 7.860840 5.798747 17 6 0 -2.194699 7.255952 8.035826 18 6 0 -0.875999 7.013151 7.769669 19 6 0 2.938081 4.698260 11.320480 20 6 0 0.107477 6.424445 8.696815 21 6 0 -0.142968 6.372058 10.074300 22 6 0 0.779627 5.803856 10.938402 23 6 0 1.975769 5.285749 10.427658 24 6 0 2.242385 5.340184 9.055314 25 6 0 1.310157 5.907476 8.199265 26 6 0 0.061083 9.664474 2.744112 27 6 0 1.175302 9.353177 1.965831 28 6 0 1.265858 9.842488 0.671826 29 6 0 0.286658 10.641002 0.103424 30 6 0 -0.829839 10.957602 0.870872 31 6 0 -0.920226 10.467497 2.162841 32 1 0 4.075892 11.808827 5.890949 33 1 0 0.774537 12.537141 3.457958 34 1 0 0.973773 7.975272 5.303797 35 1 0 -2.195503 8.928240 4.118762 36 1 0 -2.751212 7.051445 8.938383 37 1 0 -1.057042 6.792652 10.479354 38 1 0 0.584439 5.766432 12.004041 39 1 0 3.171359 4.937391 8.667855 40 1 0 1.505779 5.947131 7.133997 41 1 0 1.965616 8.736376 2.373643 42 1 0 0.400030 11.002623 -0.911415 43 1 0 -1.629115 11.578406 0.483661 44 1 0 -0.935041 11.038171 4.903705 45 1 0 -0.171320 10.052925 6.171599 46 1 0 -0.415624 6.478953 3.655553 47 1 0 -2.191419 6.465178 3.611198 48 1 0 -1.283111 7.386006 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828291 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660525 4.226030 4.800431 0.000000 5 N 5.455278 3.837923 5.507737 2.827899 0.000000 6 N 5.987577 5.140928 6.077554 3.061632 1.348120 7 N 7.641797 5.254072 5.409492 4.441204 2.188839 8 N 2.555510 5.214028 7.458534 2.799458 4.384263 9 N 9.343826 12.639406 13.278696 9.056820 10.180295 10 C 7.260372 5.787035 5.977143 4.017393 2.082107 11 C 6.584043 3.950085 5.078305 3.766971 1.345148 12 C 4.072479 2.987871 5.803170 2.416292 1.449830 13 C 4.022180 2.863028 4.882991 1.405467 2.479369 14 C 2.842630 2.978219 5.882757 2.440622 3.840138 15 C 3.723283 3.831200 5.624509 2.928128 5.027466 16 C 1.734123 4.173745 7.184896 2.957838 4.272143 17 C 1.716959 6.252881 9.556519 5.014852 5.939440 18 C 2.539534 6.282301 8.832004 4.117931 5.355542 19 C 8.188714 11.525874 12.375022 8.027781 9.185404 20 C 3.984517 7.575318 9.555509 4.800602 6.068416 21 C 4.696666 8.645471 10.901239 6.118719 7.058775 22 C 6.071687 9.877480 11.715569 7.007356 7.969551 23 C 6.755365 10.156798 11.317473 6.807742 8.011220 24 C 6.293533 9.271142 10.030086 5.656644 7.155818 25 C 4.977566 7.949357 9.075954 4.519146 6.132154 26 C 5.240825 2.369260 3.620463 2.355750 2.961768 27 C 6.417435 3.621010 2.346358 2.650564 3.586595 28 C 7.575751 4.072225 1.343900 4.036238 4.584301 29 C 7.801858 3.615423 2.349607 4.946969 5.053894 30 C 6.868952 2.344341 3.607702 4.795078 4.629324 31 C 5.549090 1.353477 4.062833 3.679102 3.618578 32 H 8.065715 6.861147 6.599629 4.739221 3.123406 33 H 6.731952 3.330430 4.887452 4.255215 2.134247 34 H 4.165580 4.768283 5.749159 0.974499 3.208934 35 H 2.834427 2.249362 6.202199 3.358448 4.122685 36 H 2.452827 7.156026 10.634429 6.078564 6.864806 37 H 4.417733 8.636991 11.407175 6.614235 7.305143 38 H 6.771103 10.732115 12.757615 8.027839 8.818318 39 H 7.120633 9.729132 9.893960 5.846472 7.485932 40 H 4.918528 7.346158 8.078506 3.670664 5.633451 41 H 6.582497 4.511692 2.585903 2.263251 3.717598 42 H 8.834318 4.505986 2.589167 5.989946 6.016253 43 H 7.291848 2.556632 4.508648 5.761174 5.359288 44 H 4.094763 2.295691 6.138644 3.359553 2.079125 45 H 3.531293 3.836652 6.740430 2.705879 2.048143 46 H 4.207414 4.672461 5.544597 2.582436 5.136142 47 H 3.481081 4.401221 6.593696 3.918598 5.940819 48 H 4.619243 3.528218 4.881589 3.307327 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480339 6.441844 0.000000 9 N 9.224387 11.339649 7.628581 0.000000 10 C 1.319565 1.359513 5.768201 10.032883 0.000000 11 C 2.201651 1.320670 5.661020 11.374907 2.088868 12 C 2.435516 3.602598 3.348188 10.005477 3.474978 13 C 3.281340 4.363564 2.969783 10.016401 4.256133 14 C 4.615345 5.856752 2.477448 10.048903 5.712096 15 C 5.708720 6.853046 3.164466 10.350820 6.722518 16 C 4.747854 6.427213 1.301705 8.885665 6.006979 17 C 6.097659 8.073933 2.308075 7.753212 7.414759 18 C 5.302621 7.401908 1.381215 6.860043 6.610462 19 C 8.298009 10.464768 6.488039 1.157927 9.188326 20 C 5.691432 7.916755 2.466481 5.385888 6.925709 21 C 6.608831 8.853381 3.731774 4.830892 7.807558 22 C 7.330407 9.584649 4.877062 3.508254 8.428033 23 C 7.241132 9.463494 5.082469 2.596092 8.246341 24 C 6.413687 8.592284 4.250741 3.508554 7.413944 25 C 5.582916 7.776396 2.869325 4.832103 6.708988 26 C 3.968106 4.256277 4.434191 11.372065 4.565774 27 C 4.310886 4.309617 5.216631 11.585016 4.639603 28 C 5.374823 4.839108 6.565098 12.913716 5.453267 29 C 6.067255 5.297942 7.223635 13.977462 6.132246 30 C 5.829162 5.250728 6.683880 13.809337 6.075871 31 C 4.846881 4.747698 5.348170 12.568950 5.340547 32 H 2.099625 2.152037 6.400927 9.769838 1.080737 33 H 3.229959 2.150792 6.133810 12.303060 3.150014 34 H 3.214717 4.975887 1.978533 8.181325 4.337540 35 H 5.108552 6.101399 3.321216 10.943637 6.142861 36 H 6.974005 8.972857 3.350900 7.706296 8.280126 37 H 6.979114 9.173021 4.068953 5.637105 8.202481 38 H 8.164603 10.402132 5.836388 3.487597 9.234526 39 H 6.665308 8.738668 4.893300 3.488198 7.544758 40 H 5.159866 7.246231 2.520742 5.647897 6.256407 41 H 4.110449 4.391613 4.985127 10.808834 4.448970 42 H 7.003763 6.004651 8.298729 14.987747 6.940084 43 H 6.625943 5.928613 7.431467 14.701764 6.849214 44 H 3.264237 3.971114 4.035033 10.905897 4.128829 45 H 2.521489 4.196611 2.733619 9.136802 3.756167 46 H 5.583315 6.871463 2.968424 9.613084 6.584628 47 H 6.623795 7.853579 3.464576 10.531415 7.699774 48 H 6.029638 6.830786 4.169465 11.308868 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339663 1.550139 0.000000 14 C 4.754992 2.547382 1.559965 0.000000 15 C 5.827240 3.914051 2.551044 1.534592 0.000000 16 C 5.435056 2.956858 2.518796 1.506663 2.483361 17 C 7.216277 4.762561 4.810628 3.914175 4.677924 18 C 6.680896 4.355688 4.268611 3.669745 4.344305 19 C 10.414698 8.933263 8.936905 8.922538 9.254919 20 C 7.408193 5.334086 5.287154 4.936559 5.475483 21 C 8.397273 6.366988 6.524167 6.143345 6.765270 22 C 9.284189 7.446876 7.594035 7.342821 7.879613 23 C 9.285379 7.636678 7.628385 7.536960 7.918411 24 C 8.402755 6.804509 6.607838 6.599995 6.859456 25 C 7.418306 5.607379 5.350857 5.237085 5.548807 26 C 3.205113 2.506572 1.523983 2.531171 3.006493 27 C 3.592859 3.568776 2.536964 3.623757 3.675419 28 C 4.221187 4.698796 3.806976 4.768890 4.683814 29 C 4.521314 5.054425 4.348113 5.121329 5.137436 30 C 4.214172 4.367924 3.843132 4.414494 4.679884 31 C 3.558517 3.090528 2.553834 3.112259 3.643529 32 H 3.132468 4.460879 5.181540 6.618725 7.568312 33 H 1.081515 2.856864 3.537732 4.810494 5.840021 34 H 4.348837 2.645269 1.931026 2.509665 3.071926 35 H 4.876909 2.762402 2.165314 1.092981 2.159903 36 H 8.138781 5.719128 5.868586 4.950110 5.679099 37 H 8.632606 6.514173 6.807145 6.304163 7.042550 38 H 10.123060 8.306548 8.554120 8.274253 8.860698 39 H 8.657732 7.269040 6.957037 7.080262 7.202134 40 H 6.865021 5.126972 4.638976 4.612775 4.771646 41 H 3.906265 3.820707 2.739662 3.875072 3.819058 42 H 5.344956 6.099445 5.431048 6.173120 6.106519 43 H 4.867296 5.044438 4.688199 5.085138 5.397077 44 H 2.736071 1.091208 2.188962 2.810562 4.234381 45 H 3.312033 1.091442 2.178588 2.765464 4.188990 46 H 6.001365 4.198215 2.769869 2.164876 1.091994 47 H 6.785703 4.710405 3.502153 2.169644 1.092015 48 H 5.788082 4.239797 2.812114 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737131 6.608795 5.702122 0.000000 20 C 3.595723 2.535414 1.474245 4.227961 0.000000 21 C 4.715928 3.024276 2.501931 3.721213 1.401047 22 C 5.973085 4.402289 3.774170 2.455046 2.421080 23 C 6.315441 5.195707 4.263966 1.438165 2.789796 24 C 5.539917 4.939356 3.765106 2.455003 2.421152 25 C 4.155709 3.758872 2.487237 3.722140 1.400447 26 C 3.861021 6.236326 5.758806 10.319616 6.777507 27 C 4.886746 7.252593 6.585445 10.596467 7.417808 28 C 6.136798 8.537806 7.935494 11.943754 8.799166 29 C 6.574814 8.974335 8.560629 12.967982 9.573809 30 C 5.854494 8.179341 7.946963 12.750329 9.092495 31 C 4.506590 6.813976 6.585665 11.490561 7.752114 32 H 6.802736 8.040490 7.144880 9.018569 7.253466 33 H 5.688126 7.593694 7.199276 11.311420 8.078096 34 H 2.489410 4.245070 3.229219 7.127257 3.829896 35 H 2.120821 4.259101 4.328715 9.803630 5.703619 36 H 3.488735 1.079879 2.209928 6.601509 2.936594 37 H 4.818103 2.734911 2.724663 4.588571 2.160816 38 H 6.861871 5.068433 4.649419 2.673551 3.405616 39 H 6.185302 5.879606 4.636445 2.673579 3.405810 40 H 3.776285 4.027388 2.685768 4.597587 2.150693 41 H 4.924940 7.180542 6.337300 9.863973 6.984283 42 H 7.639953 10.041080 9.638742 13.993068 10.647224 43 H 6.488293 8.720017 8.631028 13.624697 9.850633 44 H 3.342983 5.069724 4.941459 9.816851 6.063085 45 H 2.571643 3.923323 3.505799 8.053061 4.429482 46 H 2.756886 4.791203 4.174118 8.553906 5.068622 47 H 2.695082 4.494738 4.395849 9.426919 5.581226 48 H 3.437678 5.711750 5.399177 10.229321 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791595 2.429131 1.399063 0.000000 25 C 2.417264 2.791965 2.407347 1.386971 0.000000 26 C 8.038239 9.086642 9.048543 7.955427 6.740468 27 C 8.739118 9.657188 9.422698 8.216054 7.123675 28 C 10.121027 11.043078 10.790928 9.565941 8.494035 29 C 10.854806 11.875931 11.752516 10.585833 9.433793 30 C 10.305440 11.423950 11.461829 10.391296 9.153617 31 C 8.942480 10.082139 10.175683 9.154105 7.887130 32 H 8.053425 8.508926 8.218442 7.430901 6.914012 33 H 9.089887 10.064502 10.129283 9.234779 8.168191 34 H 5.155104 6.041648 5.872945 4.756778 3.573887 35 H 6.798191 8.069737 8.394607 7.545763 6.169698 36 H 2.924861 4.245395 5.261176 5.279971 4.283652 37 H 1.084666 2.135836 3.386942 3.876051 3.403818 38 H 2.149373 1.084014 2.156812 3.409614 3.875936 39 H 3.875709 3.409770 2.155852 1.084140 2.150515 40 H 3.397693 3.875736 3.392127 2.145328 1.083807 41 H 8.326838 9.130243 8.762082 7.500362 6.509237 42 H 11.934107 12.945634 12.796100 11.610046 10.478232 43 H 11.013404 12.183969 12.307551 11.286149 10.016453 44 H 7.009639 8.170417 8.489832 7.732978 6.498128 45 H 5.364761 6.456106 6.741662 6.029238 4.846747 46 H 6.425425 7.411091 7.280378 6.125294 4.893897 47 H 6.780598 7.934254 8.075930 7.110740 5.798485 48 H 7.825694 8.926538 8.915947 7.805372 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403652 1.386389 0.000000 29 C 2.824487 2.432434 1.385473 0.000000 30 C 2.444372 2.791721 2.382235 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384758 32 H 5.533491 5.463533 6.245161 7.015522 7.070499 33 H 3.044800 3.539023 3.907055 3.884104 3.429574 34 H 3.199749 3.616802 5.002696 5.884056 5.638984 35 H 2.742969 4.022189 4.969732 5.021714 4.065973 36 H 7.287380 8.326582 9.605349 10.008499 9.167032 37 H 8.326556 9.166227 10.530194 11.147881 10.474796 38 H 10.060562 10.676119 12.062242 12.863700 12.365108 39 H 8.192060 8.270462 9.572220 10.686540 10.632284 40 H 5.931009 6.198412 7.549240 8.540938 8.353841 41 H 2.150781 1.082290 2.146935 3.405935 3.873853 42 H 3.907481 3.405916 2.145279 1.083292 2.165906 43 H 3.410213 3.874691 3.380782 2.166448 1.083593 44 H 2.746479 3.990470 4.917561 4.969203 4.035009 45 H 3.457249 4.471189 5.688346 6.113782 5.417546 46 H 3.347464 3.694235 4.800352 5.516654 5.290021 47 H 4.007630 4.731023 5.656757 5.990229 5.435546 48 H 2.667868 3.178208 3.938775 4.281106 3.911046 31 32 33 34 35 31 C 0.000000 32 H 6.376453 0.000000 33 H 2.972032 4.165193 0.000000 34 H 4.434414 4.966290 4.925187 0.000000 35 H 2.796654 7.125224 4.720377 3.515219 0.000000 36 H 7.805760 8.861652 8.518146 5.285752 5.201915 37 H 9.093272 8.518361 9.254936 5.684117 6.805436 38 H 11.009690 9.277428 10.904777 7.065679 8.938833 39 H 9.467754 7.466325 9.520713 5.037359 8.088531 40 H 7.143641 6.519979 7.581306 2.783167 5.628334 41 H 3.371840 5.124906 4.127980 3.185723 4.516321 42 H 3.388286 7.773936 4.646119 6.937067 6.028477 43 H 2.134546 7.863776 3.942482 6.556777 4.534108 44 H 2.799683 5.165076 2.694392 3.631115 2.580059 45 H 4.099131 4.604429 3.798660 2.526057 3.094571 46 H 4.288508 7.319718 6.177149 2.624138 3.062930 47 H 4.442097 8.545820 6.759372 3.894062 2.514819 48 H 3.111743 7.776595 5.647118 3.725564 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304730 0.000000 38 H 4.709150 2.464196 0.000000 39 H 6.294383 4.960131 4.302279 0.000000 40 H 4.753661 4.298183 4.959723 2.479204 0.000000 41 H 8.257315 8.866627 10.172157 7.450047 5.536452 42 H 11.070711 12.230966 13.937744 11.671749 9.566051 43 H 9.655817 11.097054 13.091907 11.581393 9.260983 44 H 5.955761 7.009079 8.973006 8.261408 6.070461 45 H 4.829060 5.474544 7.277539 6.601022 4.538328 46 H 5.804396 6.861056 8.438310 6.353427 4.009264 47 H 5.388504 6.968904 8.867551 7.527503 5.133007 48 H 6.710703 8.105474 9.918247 8.070886 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287021 0.000000 43 H 4.956941 2.528872 0.000000 44 H 4.484783 5.966514 4.506704 0.000000 45 H 4.552392 7.169202 6.066705 1.778071 0.000000 46 H 3.522720 6.479667 6.126817 4.755433 4.377608 47 H 4.896001 6.910719 6.020197 4.915417 4.848545 48 H 3.518289 5.183660 4.622083 4.442303 4.752119 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722496 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928802121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000028 -0.000009 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 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2259 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000451 -0.000003099 -0.000001573 2 9 -0.000000421 -0.000001519 0.000000010 3 9 0.000001593 0.000002814 0.000000462 4 8 0.000000636 0.000000200 0.000000404 5 7 -0.000001288 0.000001452 0.000000343 6 7 -0.000001543 0.000000152 0.000000277 7 7 -0.000002072 0.000000628 0.000000629 8 7 -0.000000217 -0.000001096 -0.000000386 9 7 0.000000895 0.000001377 -0.000000201 10 6 -0.000003642 0.000004053 0.000003171 11 6 -0.000003130 0.000001762 0.000002307 12 6 -0.000002412 -0.000001675 0.000000214 13 6 -0.000000469 0.000001508 -0.000000799 14 6 0.000000659 -0.000001647 -0.000000550 15 6 0.000002431 -0.000000318 -0.000000421 16 6 0.000000831 -0.000001478 -0.000000943 17 6 0.000000099 -0.000002546 -0.000001072 18 6 0.000000725 -0.000001705 -0.000000419 19 6 0.000001944 0.000000419 0.000000778 20 6 0.000001094 -0.000001079 -0.000000589 21 6 0.000000297 -0.000001418 -0.000001360 22 6 0.000001087 -0.000001206 -0.000000725 23 6 0.000000332 0.000000488 -0.000000585 24 6 0.000001451 0.000000559 0.000000744 25 6 0.000000158 0.000000642 -0.000000077 26 6 -0.000000551 0.000000452 0.000000422 27 6 0.000001024 0.000001564 -0.000000036 28 6 -0.000000511 0.000001891 0.000001858 29 6 0.000000526 0.000001172 -0.000000122 30 6 -0.000000240 -0.000000005 0.000000075 31 6 -0.000000878 -0.000000386 0.000000989 32 1 -0.000002846 0.000003015 0.000001849 33 1 -0.000002512 0.000000617 0.000000871 34 1 0.000000506 0.000000578 0.000000238 35 1 -0.000000005 -0.000001435 -0.000000943 36 1 0.000000108 -0.000003204 -0.000001358 37 1 -0.000000357 -0.000002217 -0.000000936 38 1 0.000000188 -0.000001338 -0.000000603 39 1 0.000001691 0.000001599 0.000000232 40 1 0.000001436 0.000000624 -0.000000281 41 1 0.000000829 0.000002169 0.000000404 42 1 -0.000000001 0.000001508 0.000000668 43 1 -0.000000803 -0.000000469 -0.000000034 44 1 -0.000001976 -0.000000482 -0.000000453 45 1 -0.000001171 -0.000000404 0.000000333 46 1 0.000002103 -0.000000190 -0.000000808 47 1 0.000002003 -0.000001762 -0.000001295 48 1 0.000001950 -0.000000564 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004053 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001622 RMS 0.000000315 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= -1.65D-10 DEPred=-1.83D-10 R= 9.02D-01 Trust test= 9.02D-01 RLast= 1.23D-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 --- 0.00129 0.00252 0.00304 0.00394 0.00734 Eigenvalues --- 0.00982 0.01078 0.01153 0.01297 0.01634 Eigenvalues --- 0.01744 0.01798 0.01871 0.02092 0.02101 Eigenvalues --- 0.02150 0.02156 0.02183 0.02186 0.02200 Eigenvalues --- 0.02209 0.02213 0.02215 0.02222 0.02233 Eigenvalues --- 0.02243 0.02261 0.02268 0.02278 0.02393 Eigenvalues --- 0.02411 0.02493 0.02704 0.03559 0.04465 Eigenvalues --- 0.04806 0.04942 0.05153 0.05507 0.05578 Eigenvalues --- 0.05666 0.05910 0.06681 0.06923 0.07129 Eigenvalues --- 0.07630 0.08507 0.08620 0.09494 0.12842 Eigenvalues --- 0.15069 0.15619 0.15701 0.15970 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16026 0.16087 0.16196 0.16990 0.17429 Eigenvalues --- 0.18923 0.20103 0.20691 0.22009 0.22288 Eigenvalues --- 0.22624 0.22890 0.23256 0.23547 0.24046 Eigenvalues --- 0.24469 0.24595 0.24842 0.24862 0.25003 Eigenvalues --- 0.25057 0.25195 0.25567 0.25942 0.26574 Eigenvalues --- 0.28469 0.29337 0.29897 0.30589 0.31293 Eigenvalues --- 0.33146 0.33638 0.34450 0.34582 0.34610 Eigenvalues --- 0.34667 0.34804 0.34970 0.35324 0.35385 Eigenvalues --- 0.35490 0.35494 0.35547 0.35575 0.35600 Eigenvalues --- 0.35638 0.35794 0.36101 0.36314 0.37067 Eigenvalues --- 0.39325 0.39831 0.40636 0.41965 0.42514 Eigenvalues --- 0.43001 0.43491 0.45800 0.45867 0.46579 Eigenvalues --- 0.46833 0.46980 0.47313 0.47657 0.47697 Eigenvalues --- 0.48083 0.49613 0.50307 0.51370 0.52576 Eigenvalues --- 0.53476 0.53825 0.54582 0.56099 0.60195 Eigenvalues --- 0.65013 0.68465 1.30341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.40064200D-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= 1.29329432D-03 Quartic linear search produced a step of -0.18902. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92934 -0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -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 2.61816 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 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90421 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 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.857955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.947520 6.664938 2 9 0 -2.011517 10.803110 2.889717 3 9 0 2.350458 9.529476 -0.057373 4 8 0 1.107033 8.410700 4.442231 5 7 0 1.134146 11.170727 5.057498 6 7 0 2.182687 10.901484 5.860926 7 7 0 2.701707 12.555643 4.412692 8 7 0 -0.483057 7.355948 6.490671 9 7 0 3.712666 4.224901 12.039340 10 6 0 3.095450 11.756098 5.439322 11 6 0 1.462191 12.152999 4.199039 12 6 0 -0.086763 10.392959 5.137919 13 6 0 -0.044990 9.172819 4.182701 14 6 0 -1.330236 8.307952 4.366117 15 6 0 -1.303548 7.079365 3.446970 16 6 0 -1.463241 7.860847 5.798750 17 6 0 -2.194685 7.255990 8.035839 18 6 0 -0.875990 7.013165 7.769678 19 6 0 2.938065 4.698216 11.320480 20 6 0 0.107480 6.424447 8.696822 21 6 0 -0.142965 6.372056 10.074307 22 6 0 0.779624 5.803839 10.938406 23 6 0 1.975760 5.285720 10.427660 24 6 0 2.242375 5.340158 9.055316 25 6 0 1.310153 5.907465 8.199270 26 6 0 0.061085 9.664469 2.744109 27 6 0 1.175307 9.353184 1.965826 28 6 0 1.265856 9.842495 0.671821 29 6 0 0.286647 10.640998 0.103420 30 6 0 -0.829852 10.957589 0.870870 31 6 0 -0.920231 10.467484 2.162840 32 1 0 4.075866 11.808895 5.890974 33 1 0 0.774541 12.537116 3.457914 34 1 0 0.973784 7.975282 5.303801 35 1 0 -2.195495 8.928232 4.118757 36 1 0 -2.751197 7.051500 8.938400 37 1 0 -1.057035 6.792656 10.479363 38 1 0 0.584436 5.766412 12.004045 39 1 0 3.171344 4.937355 8.667855 40 1 0 1.505775 5.947121 7.134002 41 1 0 1.965628 8.736390 2.373636 42 1 0 0.400012 11.002619 -0.911420 43 1 0 -1.629134 11.578386 0.483660 44 1 0 -0.935041 11.038171 4.903691 45 1 0 -0.171313 10.052936 6.171592 46 1 0 -0.415621 6.478934 3.655581 47 1 0 -2.191416 6.465182 3.611190 48 1 0 -1.283072 7.385995 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828259 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660518 4.226024 4.800438 0.000000 5 N 5.455258 3.837918 5.507724 2.827903 0.000000 6 N 5.987555 5.140924 6.077567 3.061655 1.348119 7 N 7.641776 5.254075 5.409487 4.441217 2.188839 8 N 2.555509 5.214018 7.458546 2.799463 4.384275 9 N 9.343828 12.639411 13.278727 9.056838 10.180343 10 C 7.260349 5.787036 5.977166 4.017422 2.082105 11 C 6.584022 3.950085 5.078281 3.766972 1.345148 12 C 4.072458 2.987861 5.803164 2.416295 1.449831 13 C 4.022171 2.863021 4.882992 1.405466 2.479368 14 C 2.842628 2.978206 5.882762 2.440620 3.840138 15 C 3.723294 3.831192 5.624520 2.928122 5.027464 16 C 1.734123 4.173727 7.184901 2.957835 4.272140 17 C 1.716959 6.252854 9.556524 5.014850 5.939427 18 C 2.539534 6.282286 8.832016 4.117935 5.355547 19 C 8.188715 11.525878 12.375051 8.027797 9.185448 20 C 3.984518 7.575309 9.555527 4.800610 6.068434 21 C 4.696668 8.645465 10.901257 6.118729 7.058798 22 C 6.071689 9.877478 11.715590 7.007369 7.969583 23 C 6.755366 10.156799 11.317499 6.807757 8.011258 24 C 6.293534 9.271141 10.030113 5.656659 7.155854 25 C 4.977565 7.949352 9.075977 4.519158 6.132180 26 C 5.240814 2.369258 3.620463 2.355751 2.961763 27 C 6.417432 3.621009 2.346358 2.650570 3.586585 28 C 7.575745 4.072225 1.343900 4.036243 4.584289 29 C 7.801845 3.615423 2.349607 4.946973 5.053885 30 C 6.868931 2.344342 3.607702 4.795079 4.629316 31 C 5.549069 1.353477 4.062833 3.679101 3.618572 32 H 8.065692 6.861150 6.599668 4.739257 3.123405 33 H 6.731930 3.330426 4.887398 4.255201 2.134245 34 H 4.165576 4.768274 5.749169 0.974498 3.208932 35 H 2.834423 2.249346 6.202197 3.358446 4.122684 36 H 2.452826 7.155996 10.634434 6.078561 6.864789 37 H 4.417736 8.636985 11.407191 6.614243 7.305162 38 H 6.771105 10.732115 12.757637 8.027851 8.818351 39 H 7.120632 9.729132 9.893990 5.846486 7.485972 40 H 4.918526 7.346150 8.078529 3.670674 5.633474 41 H 6.582502 4.511691 2.585902 2.263260 3.717589 42 H 8.834304 4.505986 2.589168 5.989950 6.016244 43 H 7.291824 2.556635 4.508648 5.761174 5.359282 44 H 4.094738 2.295680 6.138633 3.359555 2.079125 45 H 3.531273 3.836642 6.740426 2.705882 2.048142 46 H 4.207411 4.672465 5.544639 2.582443 5.136153 47 H 3.481106 4.401194 6.593700 3.918601 5.940818 48 H 4.619259 3.528217 4.881581 3.307302 5.218796 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480356 6.441858 0.000000 9 N 9.224446 11.339712 7.628583 0.000000 10 C 1.319565 1.359513 5.768220 10.032952 0.000000 11 C 2.201652 1.320670 5.661030 11.374959 2.088868 12 C 2.435516 3.602599 3.348197 10.005509 3.474978 13 C 3.281351 4.363570 2.969789 10.016419 4.256148 14 C 4.615353 5.856757 2.477449 10.048907 5.712107 15 C 5.708731 6.853051 3.164462 10.350807 6.722536 16 C 4.747855 6.427212 1.301706 8.885667 6.006982 17 C 6.097644 8.073919 2.308075 7.753214 7.414742 18 C 5.302627 7.401914 1.381215 6.860044 6.610469 19 C 8.298064 10.464825 6.488041 1.157927 9.188389 20 C 5.691454 7.916776 2.466482 5.385889 6.925733 21 C 6.608854 8.853405 3.731776 4.830892 7.807581 22 C 7.330441 9.584686 4.877064 3.508253 8.428070 23 C 7.241179 9.463541 5.082471 2.596092 8.246393 24 C 6.413738 8.592331 4.250741 3.508554 7.414002 25 C 5.582955 7.776430 2.869324 4.832104 6.709031 26 C 3.968116 4.256282 4.434195 11.372083 4.565792 27 C 4.310899 4.309617 5.216641 11.585041 4.639626 28 C 5.374835 4.839107 6.565107 12.913743 5.453289 29 C 6.067264 5.297944 7.223639 13.977485 6.132265 30 C 5.829168 5.250732 6.683879 13.809355 6.075884 31 C 4.846885 4.747703 5.348168 12.568964 5.340558 32 H 2.099625 2.152037 6.400949 9.769918 1.080737 33 H 3.229958 2.150794 6.133813 12.303104 3.150014 34 H 3.214730 4.975892 1.978540 8.181340 4.337557 35 H 5.108556 6.101401 3.321219 10.943643 6.142867 36 H 6.973982 8.972836 3.350900 7.706298 8.280101 37 H 6.979128 9.173040 4.068957 5.637105 8.202493 38 H 8.164636 10.402169 5.836391 3.487596 9.234561 39 H 6.665368 8.738723 4.893298 3.488199 7.544828 40 H 5.159907 7.246264 2.520738 5.647899 6.256454 41 H 4.110466 4.391611 4.985143 10.808863 4.448996 42 H 7.003772 6.004652 8.298733 14.987773 6.940104 43 H 6.625946 5.928618 7.431464 14.701780 6.849224 44 H 3.264231 3.971113 4.035041 10.905930 4.128823 45 H 2.521480 4.196607 2.733631 9.136835 3.756158 46 H 5.583341 6.871488 2.968407 9.613056 6.584665 47 H 6.623810 7.853583 3.464587 10.531418 7.699793 48 H 6.029634 6.830776 4.169456 11.308846 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339661 1.550138 0.000000 14 C 4.754991 2.547382 1.559965 0.000000 15 C 5.827236 3.914049 2.551042 1.534591 0.000000 16 C 5.435052 2.956853 2.518793 1.506663 2.483362 17 C 7.216264 4.762547 4.810623 3.914175 4.677932 18 C 6.680901 4.355690 4.268614 3.669747 4.344305 19 C 10.414745 8.933294 8.936922 8.922542 9.254907 20 C 7.408212 5.334099 5.287162 4.936560 5.475478 21 C 8.397297 6.367004 6.524177 6.143350 6.765267 22 C 9.284223 7.446899 7.594048 7.342825 7.879606 23 C 9.285418 7.636704 7.628399 7.536962 7.918400 24 C 8.402792 6.804534 6.607852 6.599996 6.859443 25 C 7.418332 5.607397 5.350867 5.237085 5.548797 26 C 3.205105 2.506568 1.523982 2.531170 3.006494 27 C 3.592842 3.568771 2.536965 3.623761 3.675427 28 C 4.221167 4.698789 3.806976 4.768892 4.683821 29 C 4.521300 5.054417 4.348110 5.121327 5.137438 30 C 4.214164 4.367917 3.843129 4.414488 4.679882 31 C 3.558512 3.090521 2.553830 3.112252 3.643525 32 H 3.132467 4.460880 5.181559 6.618740 7.568336 33 H 1.081515 2.856863 3.537717 4.810482 5.840001 34 H 4.348834 2.645267 1.931025 2.509667 3.071927 35 H 4.876908 2.762402 2.165313 1.092981 2.159902 36 H 8.138763 5.719110 5.868579 4.950109 5.679108 37 H 8.632626 6.514187 6.807155 6.304168 7.042550 38 H 10.123095 8.306572 8.554134 8.274258 8.860692 39 H 8.657773 7.269066 6.957051 7.080261 7.202118 40 H 6.865043 5.126987 4.638984 4.612772 4.771632 41 H 3.906246 3.820705 2.739666 3.875081 3.819070 42 H 5.344941 6.099437 5.431046 6.173117 6.106521 43 H 4.867290 5.044430 4.688195 5.085130 5.397074 44 H 2.736073 1.091208 2.188962 2.810561 4.234380 45 H 3.312033 1.091442 2.178589 2.765468 4.188991 46 H 6.001378 4.198222 2.769880 2.164876 1.091994 47 H 6.785696 4.710403 3.502152 2.169643 1.092016 48 H 5.788063 4.239786 2.812099 2.173149 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608797 5.702123 0.000000 20 C 3.595724 2.535415 1.474246 4.227962 0.000000 21 C 4.715932 3.024276 2.501932 3.721214 1.401047 22 C 5.973089 4.402289 3.774171 2.455046 2.421081 23 C 6.315442 5.195708 4.263967 1.438165 2.789797 24 C 5.539918 4.939358 3.765106 2.455003 2.421152 25 C 4.155708 3.758873 2.487237 3.722140 1.400447 26 C 3.861018 6.236320 5.758808 10.319633 6.777514 27 C 4.886749 7.252595 6.585454 10.596490 7.417821 28 C 6.136799 8.537805 7.935501 11.943778 8.799178 29 C 6.574810 8.974328 8.560630 12.968003 9.573816 30 C 5.854485 8.179327 7.946959 12.750345 9.092496 31 C 4.506580 6.813960 6.585659 11.490573 7.752114 32 H 6.802742 8.040473 7.144889 9.018641 7.253493 33 H 5.688116 7.593681 7.199276 11.311460 8.078109 34 H 2.489410 4.245069 3.229223 7.127271 3.829904 35 H 2.120821 4.259099 4.328717 9.803636 5.703623 36 H 3.488735 1.079879 2.209928 6.601512 2.936595 37 H 4.818108 2.734910 2.724664 4.588571 2.160816 38 H 6.861875 5.068434 4.649420 2.673550 3.405616 39 H 6.185301 5.879607 4.636445 2.673579 3.405810 40 H 3.776281 4.027388 2.685766 4.597588 2.150692 41 H 4.924949 7.180553 6.337315 9.864000 6.984302 42 H 7.639949 10.041072 9.638743 13.993090 10.647232 43 H 6.488282 8.719999 8.631021 13.624710 9.850632 44 H 3.342979 5.069709 4.941461 9.816881 6.063096 45 H 2.571642 3.923310 3.505803 8.053093 4.429497 46 H 2.756877 4.791195 4.174103 8.553879 5.068601 47 H 2.695096 4.494764 4.395867 9.426923 5.581239 48 H 3.437678 5.711759 5.399174 10.229300 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791595 2.429130 1.399062 0.000000 25 C 2.417263 2.791965 2.407347 1.386972 0.000000 26 C 8.038248 9.086654 9.048557 7.955440 6.740478 27 C 8.739132 9.657205 9.422719 8.216075 7.123692 28 C 10.121041 11.043095 10.790948 9.565962 8.494052 29 C 10.854815 11.875944 11.752533 10.585850 9.433805 30 C 10.305444 11.423959 11.461840 10.391307 9.153623 31 C 8.942482 10.082146 10.175692 9.154113 7.887134 32 H 8.053448 8.508965 8.218502 7.430969 6.914063 33 H 9.089908 10.064531 10.129315 9.234806 8.168207 34 H 5.155113 6.041658 5.872957 4.756792 3.573899 35 H 6.798197 8.069744 8.394612 7.545766 6.169699 36 H 2.924860 4.245395 5.261179 5.279975 4.283655 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409612 3.875935 39 H 3.875708 3.409769 2.155851 1.084140 2.150515 40 H 3.397691 3.875735 3.392127 2.145328 1.083807 41 H 8.326858 9.130265 8.762107 7.500388 6.509261 42 H 11.934116 12.945648 12.796118 11.610064 10.478245 43 H 11.013405 12.183975 12.307561 11.286158 10.016457 44 H 7.009656 8.170440 8.489857 7.733001 6.498144 45 H 5.364780 6.456130 6.741690 6.029264 4.846767 46 H 6.425404 7.411067 7.280352 6.125267 4.893873 47 H 6.780612 7.934264 8.075936 7.110745 5.798492 48 H 7.825687 8.926526 8.915929 7.805350 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403652 1.386389 0.000000 29 C 2.824486 2.432434 1.385473 0.000000 30 C 2.444371 2.791721 2.382235 1.391322 0.000000 31 C 1.394879 2.381546 2.718957 2.393297 1.384759 32 H 5.533515 5.463566 6.245194 7.015551 7.070519 33 H 3.044771 3.538978 3.907005 3.884062 3.429545 34 H 3.199750 3.616809 5.002703 5.884060 5.638983 35 H 2.742965 4.022189 4.969728 5.021705 4.065961 36 H 7.287372 8.326582 9.605348 10.008489 9.167014 37 H 8.326563 9.166240 10.530205 11.147887 10.474799 38 H 10.060575 10.676137 12.062259 12.863714 12.365117 39 H 8.192074 8.270484 9.572243 10.686559 10.632297 40 H 5.931017 6.198428 7.549257 8.540950 8.353847 41 H 2.150782 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145279 1.083292 2.165906 43 H 3.410212 3.874691 3.380782 2.166447 1.083593 44 H 2.746474 3.990464 4.917551 4.969192 4.034997 45 H 3.457247 4.471187 5.688341 6.113776 5.417539 46 H 3.347486 3.694270 4.800388 5.516683 5.290042 47 H 4.007622 4.731025 5.656754 5.990215 5.435525 48 H 2.667854 3.178195 3.938766 4.281100 3.911042 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972010 4.165193 0.000000 34 H 4.434411 4.966314 4.925172 0.000000 35 H 2.796642 7.125232 4.720367 3.515220 0.000000 36 H 7.805742 8.861625 8.518129 5.285752 5.201912 37 H 9.093274 8.518371 9.254957 5.684124 6.805445 38 H 11.009697 9.277463 10.904812 7.065689 8.938842 39 H 9.467763 7.466411 9.520741 5.037373 8.088532 40 H 7.143643 6.520037 7.581316 2.783179 5.628332 41 H 3.371840 5.124944 4.127936 3.185735 4.516325 42 H 3.388286 7.773966 4.646077 6.937071 6.028467 43 H 2.134547 7.863791 3.942462 6.556775 4.534095 44 H 2.799673 5.165068 2.694397 3.631113 2.580059 45 H 4.099125 4.604418 3.798662 2.526055 3.094576 46 H 4.288524 7.319763 6.177145 2.624145 3.062931 47 H 4.442078 8.545847 6.759347 3.894076 2.514808 48 H 3.111737 7.776604 5.647083 3.725549 2.483803 36 37 38 39 40 36 H 0.000000 37 H 2.304724 0.000000 38 H 4.709149 2.464196 0.000000 39 H 6.294386 4.960130 4.302277 0.000000 40 H 4.753664 4.298181 4.959722 2.479204 0.000000 41 H 8.257325 8.866645 10.172179 7.450074 5.536476 42 H 11.070700 12.230973 13.937758 11.671770 9.566064 43 H 9.655794 11.097053 13.091914 11.581405 9.260985 44 H 5.955740 7.009093 8.973030 8.261433 6.070473 45 H 4.829042 5.474561 7.277565 6.601049 4.538344 46 H 5.804389 6.861037 8.438286 6.353399 4.009240 47 H 5.388533 6.968920 8.867561 7.527503 5.133011 48 H 6.710715 8.105473 9.918237 8.070858 5.680686 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966501 4.506692 0.000000 45 H 4.552392 7.169196 6.066698 1.778072 0.000000 46 H 3.522760 6.479697 6.126835 4.755440 4.377612 47 H 4.896013 6.910705 6.020172 4.915411 4.848552 48 H 3.518275 5.183655 4.622084 4.442298 4.752112 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776158 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924609784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000032 0.000009 -0.000008 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 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2563 468. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000233 -0.000002964 -0.000001274 2 9 -0.000000915 -0.000001155 -0.000000339 3 9 0.000001342 0.000002810 0.000000606 4 8 0.000001082 0.000000838 0.000000552 5 7 -0.000002038 0.000001224 0.000000778 6 7 -0.000001944 0.000001471 0.000000693 7 7 -0.000002350 0.000001895 0.000001902 8 7 0.000000173 -0.000001021 -0.000000445 9 7 0.000000822 0.000001541 -0.000000265 10 6 -0.000002271 0.000002359 0.000001767 11 6 -0.000003736 0.000000644 0.000002040 12 6 -0.000001214 -0.000001330 -0.000000229 13 6 -0.000001110 0.000001110 -0.000000105 14 6 0.000001354 -0.000000966 -0.000000499 15 6 0.000001780 -0.000000736 -0.000000370 16 6 0.000000407 -0.000002009 -0.000000418 17 6 -0.000000052 -0.000002958 -0.000001112 18 6 0.000000630 -0.000001188 -0.000000921 19 6 0.000001935 0.000000387 0.000000698 20 6 0.000000762 -0.000001026 -0.000000446 21 6 0.000000297 -0.000001502 -0.000001080 22 6 0.000000574 -0.000000991 -0.000000849 23 6 0.000000655 0.000000305 -0.000000283 24 6 0.000001088 0.000000919 0.000000125 25 6 0.000000875 0.000000227 -0.000000199 26 6 0.000000033 0.000000308 0.000000035 27 6 0.000000952 0.000001171 0.000000320 28 6 -0.000000494 0.000002042 0.000001324 29 6 0.000000631 0.000001301 0.000000006 30 6 -0.000000228 -0.000000036 0.000000303 31 6 -0.000000831 -0.000000068 0.000000130 32 1 -0.000002637 0.000002973 0.000001902 33 1 -0.000002420 0.000001029 0.000000870 34 1 0.000000478 0.000000335 0.000000047 35 1 -0.000000061 -0.000001688 -0.000000751 36 1 0.000000105 -0.000003307 -0.000001389 37 1 -0.000000368 -0.000002193 -0.000000843 38 1 0.000000094 -0.000001313 -0.000000504 39 1 0.000001865 0.000001612 0.000000182 40 1 0.000001537 0.000000648 -0.000000264 41 1 0.000000777 0.000002118 0.000000536 42 1 0.000000041 0.000001478 0.000000729 43 1 -0.000000883 -0.000000460 0.000000041 44 1 -0.000002000 -0.000000737 -0.000000226 45 1 -0.000001379 -0.000000504 0.000000268 46 1 0.000002242 -0.000000077 -0.000000861 47 1 0.000002191 -0.000001803 -0.000001279 48 1 0.000001975 -0.000000716 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000926 RMS 0.000000211 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= -2.46D-11 DEPred=-6.86D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.15D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00215 0.00279 0.00352 0.00736 Eigenvalues --- 0.00853 0.01020 0.01281 0.01397 0.01644 Eigenvalues --- 0.01780 0.01847 0.01969 0.02092 0.02104 Eigenvalues --- 0.02152 0.02156 0.02186 0.02197 0.02204 Eigenvalues --- 0.02207 0.02211 0.02216 0.02233 0.02234 Eigenvalues --- 0.02246 0.02264 0.02270 0.02279 0.02399 Eigenvalues --- 0.02492 0.02642 0.03086 0.03560 0.04468 Eigenvalues --- 0.04811 0.05020 0.05256 0.05508 0.05597 Eigenvalues --- 0.05669 0.05998 0.06724 0.07105 0.07492 Eigenvalues --- 0.08231 0.08487 0.08655 0.09492 0.12913 Eigenvalues --- 0.14943 0.15610 0.15755 0.15975 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16011 Eigenvalues --- 0.16026 0.16084 0.16209 0.17098 0.17535 Eigenvalues --- 0.18809 0.20035 0.20718 0.22000 0.22272 Eigenvalues --- 0.22578 0.22905 0.23456 0.23501 0.24088 Eigenvalues --- 0.24380 0.24635 0.24778 0.24857 0.25015 Eigenvalues --- 0.25040 0.25306 0.25722 0.25936 0.26592 Eigenvalues --- 0.28359 0.29303 0.30005 0.30587 0.31168 Eigenvalues --- 0.33168 0.33889 0.34346 0.34583 0.34616 Eigenvalues --- 0.34678 0.34827 0.34987 0.35370 0.35412 Eigenvalues --- 0.35495 0.35500 0.35547 0.35591 0.35611 Eigenvalues --- 0.35667 0.35814 0.36091 0.36268 0.37169 Eigenvalues --- 0.39435 0.39856 0.40347 0.42017 0.42553 Eigenvalues --- 0.43014 0.43828 0.45806 0.46073 0.46442 Eigenvalues --- 0.46853 0.46996 0.47444 0.47552 0.47670 Eigenvalues --- 0.48092 0.49591 0.49925 0.50903 0.52514 Eigenvalues --- 0.53105 0.53797 0.54288 0.56115 0.60229 Eigenvalues --- 0.65221 0.69607 1.30565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.09101335D-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= 1.34707970D-03 Quartic linear search produced a step of -0.40778. Iteration 1 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 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 1.90237 0.00000 0.00000 -0.00000 -0.00000 1.90237 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.91821 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91253 -0.00000 -0.00000 0.00000 0.00000 1.91253 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91763 -0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 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-0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 -0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01955 0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10939 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 D107 -3.13057 0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000212 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.424592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947457 6.664912 2 9 0 -2.011511 10.803134 2.889740 3 9 0 2.350431 9.529478 -0.057391 4 8 0 1.107022 8.410679 4.442214 5 7 0 1.134172 11.170692 5.057507 6 7 0 2.182707 10.901424 5.860933 7 7 0 2.701758 12.555585 4.412712 8 7 0 -0.483062 7.355951 6.490667 9 7 0 3.712694 4.225003 12.039370 10 6 0 3.095485 11.756026 5.439338 11 6 0 1.462233 12.152967 4.199058 12 6 0 -0.086751 10.392945 5.137921 13 6 0 -0.044995 9.172811 4.182695 14 6 0 -1.330247 8.307954 4.366111 15 6 0 -1.303576 7.079376 3.446952 16 6 0 -1.463250 7.860834 5.798741 17 6 0 -2.194705 7.255932 8.035814 18 6 0 -0.876000 7.013146 7.769666 19 6 0 2.938085 4.698294 11.320501 20 6 0 0.107476 6.424449 8.696818 21 6 0 -0.142987 6.372035 10.074298 22 6 0 0.779609 5.803842 10.938406 23 6 0 1.975771 5.285772 10.427673 24 6 0 2.242405 5.340233 9.055334 25 6 0 1.310174 5.907515 8.199279 26 6 0 0.061077 9.664471 2.744107 27 6 0 1.175290 9.353180 1.965813 28 6 0 1.265836 9.842503 0.671813 29 6 0 0.286632 10.641021 0.103426 30 6 0 -0.829857 10.957618 0.870886 31 6 0 -0.920234 10.467503 2.162852 32 1 0 4.075903 11.808802 5.890989 33 1 0 0.774591 12.537100 3.457935 34 1 0 0.973776 7.975265 5.303787 35 1 0 -2.195502 8.928244 4.118763 36 1 0 -2.751222 7.051422 8.938367 37 1 0 -1.057078 6.792598 10.479345 38 1 0 0.584408 5.766398 12.004041 39 1 0 3.171393 4.937467 8.667882 40 1 0 1.505811 5.947189 7.134014 41 1 0 1.965608 8.736374 2.373612 42 1 0 0.399994 11.002651 -0.911411 43 1 0 -1.629134 11.578428 0.483686 44 1 0 -0.935017 11.038173 4.903694 45 1 0 -0.171307 10.052918 6.171592 46 1 0 -0.415650 6.478938 3.655546 47 1 0 -2.191446 6.465196 3.611176 48 1 0 -1.283111 7.386017 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828277 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660527 4.226022 4.800440 0.000000 5 N 5.455300 3.837920 5.507726 2.827896 0.000000 6 N 5.987588 5.140925 6.077575 3.061645 1.348119 7 N 7.641819 5.254087 5.409489 4.441205 2.188838 8 N 2.555509 5.214010 7.458550 2.799460 4.384249 9 N 9.343829 12.639385 13.278737 9.056831 10.180264 10 C 7.260385 5.787042 5.977177 4.017411 2.082105 11 C 6.584068 3.950096 5.078282 3.766964 1.345147 12 C 4.072500 2.987854 5.803163 2.416295 1.449832 13 C 4.022187 2.863018 4.882992 1.405467 2.479367 14 C 2.842625 2.978207 5.882761 2.440619 3.840138 15 C 3.723266 3.831192 5.624517 2.928121 5.027462 16 C 1.734123 4.173728 7.184902 2.957835 4.272141 17 C 1.716959 6.252862 9.556529 5.014858 5.939452 18 C 2.539534 6.282283 8.832022 4.117938 5.355539 19 C 8.188717 11.525854 12.375060 8.027791 9.185376 20 C 3.984518 7.575298 9.555534 4.800610 6.068403 21 C 4.696667 8.645456 10.901271 6.118739 7.058785 22 C 6.071689 9.877464 11.715605 7.007375 7.969553 23 C 6.755367 10.156778 11.317508 6.807752 8.011196 24 C 6.293535 9.271118 10.030115 5.656643 7.155771 25 C 4.977567 7.949332 9.075977 4.519142 6.132108 26 C 5.240825 2.369258 3.620463 2.355751 2.961765 27 C 6.417438 3.621009 2.346357 2.650571 3.586587 28 C 7.575749 4.072224 1.343901 4.036244 4.584292 29 C 7.801851 3.615424 2.349607 4.946974 5.053889 30 C 6.868941 2.344342 3.607702 4.795079 4.629320 31 C 5.549081 1.353476 4.062834 3.679101 3.618575 32 H 8.065725 6.861156 6.599681 4.739245 3.123404 33 H 6.731980 3.330442 4.887390 4.255194 2.134245 34 H 4.165586 4.768271 5.749173 0.974499 3.208915 35 H 2.834424 2.249347 6.202197 3.358446 4.122687 36 H 2.452826 7.156005 10.634439 6.078570 6.864820 37 H 4.417733 8.636981 11.407210 6.614262 7.305177 38 H 6.771104 10.732101 12.757655 8.027863 8.818332 39 H 7.120634 9.729104 9.893984 5.846460 7.485865 40 H 4.918529 7.346129 8.078520 3.670640 5.633381 41 H 6.582507 4.511691 2.585900 2.263263 3.717590 42 H 8.834309 4.505987 2.589168 5.989951 6.016248 43 H 7.291835 2.556636 4.508647 5.761175 5.359286 44 H 4.094797 2.295668 6.138622 3.359555 2.079125 45 H 3.531318 3.836630 6.740429 2.705887 2.048141 46 H 4.207389 4.672463 5.544629 2.582441 5.136147 47 H 3.481061 4.401199 6.593698 3.918599 5.940816 48 H 4.619232 3.528214 4.881582 3.307307 5.218797 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480320 6.441829 0.000000 9 N 9.224345 11.339598 7.628585 0.000000 10 C 1.319565 1.359513 5.768185 10.032830 0.000000 11 C 2.201652 1.320671 5.661007 11.374870 2.088867 12 C 2.435516 3.602600 3.348181 10.005463 3.474978 13 C 3.281347 4.363568 2.969784 10.016405 4.256145 14 C 4.615346 5.856757 2.477452 10.048912 5.712103 15 C 5.708723 6.853048 3.164480 10.350848 6.722529 16 C 4.747847 6.427212 1.301705 8.885669 6.006976 17 C 6.097660 8.073942 2.308074 7.753215 7.414759 18 C 5.302609 7.401900 1.381215 6.860045 6.610450 19 C 8.297970 10.464723 6.488042 1.157927 9.188277 20 C 5.691409 7.916735 2.466482 5.385890 6.925684 21 C 6.608832 8.853385 3.731777 4.830892 7.807556 22 C 7.330399 9.584642 4.877065 3.508253 8.428020 23 C 7.241097 9.463456 5.082472 2.596093 8.246299 24 C 6.413627 8.592220 4.250742 3.508555 7.413877 25 C 5.582858 7.776338 2.869324 4.832105 6.708927 26 C 3.968119 4.256287 4.434193 11.372073 4.565798 27 C 4.310905 4.309619 5.216642 11.585040 4.639632 28 C 5.374842 4.839113 6.565108 12.913743 5.453300 29 C 6.067272 5.297956 7.223639 13.977480 6.132279 30 C 5.829174 5.250747 6.683877 13.809341 6.075897 31 C 4.846889 4.747714 5.348164 12.568947 5.340567 32 H 2.099626 2.152036 6.400910 9.769776 1.080737 33 H 3.229958 2.150794 6.133797 12.303026 3.150014 34 H 3.214705 4.975869 1.978537 8.181333 4.337532 35 H 5.108553 6.101407 3.321217 10.943641 6.142867 36 H 6.974007 8.972868 3.350899 7.706300 8.280127 37 H 6.979139 9.173053 4.068957 5.637104 8.202504 38 H 8.164609 10.402140 5.836392 3.487595 9.234527 39 H 6.665226 8.738578 4.893298 3.488201 7.544667 40 H 5.159783 7.246148 2.520738 5.647900 6.256323 41 H 4.110471 4.391608 4.985147 10.808869 4.448999 42 H 7.003782 6.004666 8.298733 14.987769 6.940120 43 H 6.625953 5.928635 7.431461 14.701763 6.849238 44 H 3.264232 3.971112 4.035034 10.905887 4.128822 45 H 2.521479 4.196607 2.733611 9.136787 3.756156 46 H 5.583330 6.871476 2.968435 9.613113 6.584653 47 H 6.623800 7.853581 3.464605 10.531466 7.699786 48 H 6.029632 6.830778 4.169473 11.308890 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339661 1.550138 0.000000 14 C 4.754995 2.547382 1.559965 0.000000 15 C 5.827237 3.914048 2.551041 1.534591 0.000000 16 C 5.435057 2.956859 2.518796 1.506663 2.483361 17 C 7.216290 4.762573 4.810634 3.914174 4.677920 18 C 6.680894 4.355690 4.268616 3.669749 4.344314 19 C 10.414664 8.933251 8.936909 8.922547 9.254946 20 C 7.408180 5.334082 5.287159 4.936564 5.475499 21 C 8.397283 6.367001 6.524181 6.143352 6.765280 22 C 9.284189 7.446883 7.594047 7.342828 7.879627 23 C 9.285350 7.636668 7.628389 7.536967 7.918434 24 C 8.402703 6.804483 6.607833 6.600001 6.859485 25 C 7.418259 5.607352 5.350849 5.237090 5.548834 26 C 3.205111 2.506566 1.523981 2.531169 3.006491 27 C 3.592843 3.568771 2.536965 3.623761 3.675423 28 C 4.221170 4.698787 3.806975 4.768891 4.683817 29 C 4.521307 5.054414 4.348110 5.121327 5.137436 30 C 4.214175 4.367911 3.843127 4.414488 4.679881 31 C 3.558522 3.090516 2.553828 3.112252 3.643524 32 H 3.132466 4.460880 5.181555 6.618734 7.568327 33 H 1.081515 2.856863 3.537717 4.810489 5.840005 34 H 4.348817 2.645261 1.931025 2.509669 3.071935 35 H 4.876916 2.762401 2.165313 1.092981 2.159902 36 H 8.138797 5.719141 5.868592 4.950108 5.679093 37 H 8.632641 6.514203 6.807167 6.304169 7.042553 38 H 10.123073 8.306564 8.554137 8.274261 8.860709 39 H 8.657658 7.269000 6.957024 7.080266 7.202168 40 H 6.864950 5.126927 4.638956 4.612778 4.771680 41 H 3.906244 3.820707 2.739668 3.875081 3.819066 42 H 5.344949 6.099433 5.431045 6.173117 6.106519 43 H 4.867303 5.044425 4.688194 5.085131 5.397074 44 H 2.736071 1.091208 2.188962 2.810569 4.234383 45 H 3.312031 1.091441 2.178590 2.765466 4.188991 46 H 6.001372 4.198221 2.769878 2.164876 1.091994 47 H 6.785699 4.710403 3.502151 2.169642 1.092016 48 H 5.788067 4.239784 2.812100 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224407 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595724 2.535415 1.474246 4.227963 0.000000 21 C 4.715932 3.024275 2.501932 3.721214 1.401046 22 C 5.973089 4.402289 3.774171 2.455046 2.421081 23 C 6.315443 5.195709 4.263968 1.438166 2.789798 24 C 5.539919 4.939359 3.765107 2.455003 2.421152 25 C 4.155710 3.758873 2.487237 3.722141 1.400446 26 C 3.861019 6.236327 5.758810 10.319624 6.777512 27 C 4.886750 7.252601 6.585458 10.596490 7.417824 28 C 6.136799 8.537810 7.935505 11.943779 8.799181 29 C 6.574811 8.974333 8.560633 12.967999 9.573817 30 C 5.854486 8.179333 7.946959 12.750333 9.092493 31 C 4.506581 6.813967 6.585659 11.490559 7.752108 32 H 6.802732 8.040486 7.144865 9.018512 7.253437 33 H 5.688125 7.593710 7.199275 11.311390 8.078084 34 H 2.489412 4.245078 3.229227 7.127265 3.829904 35 H 2.120821 4.259098 4.328716 9.803634 5.703620 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734907 2.724663 4.588571 2.160815 38 H 6.861874 5.068433 4.649420 2.673550 3.405616 39 H 6.185302 5.879609 4.636445 2.673580 3.405810 40 H 3.776283 4.027390 2.685767 4.597589 2.150691 41 H 4.924951 7.180560 6.337322 9.864007 6.984310 42 H 7.639950 10.041076 9.638746 13.993088 10.647233 43 H 6.488284 8.720005 8.631021 13.624695 9.850627 44 H 3.342996 5.069747 4.941470 9.816842 6.063087 45 H 2.571646 3.923339 3.505802 8.053048 4.429478 46 H 2.756880 4.791190 4.174121 8.553933 5.068634 47 H 2.695091 4.494741 4.395871 9.426968 5.581259 48 H 3.437677 5.711747 5.399182 10.229341 6.521012 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407347 1.386972 0.000000 26 C 8.038252 9.086654 9.048550 7.955427 6.740465 27 C 8.739142 9.657214 9.422720 8.216068 7.123686 28 C 10.121050 11.043103 10.790950 9.565957 8.494047 29 C 10.854820 11.875947 11.752530 10.585842 9.433799 30 C 10.305444 11.423955 11.461831 10.391294 9.153613 31 C 8.942480 10.082140 10.175679 9.154097 7.887120 32 H 8.053418 8.508908 8.218393 7.430826 6.913946 33 H 9.089898 10.064504 10.129257 9.234731 8.168146 34 H 5.155122 6.041664 5.872953 4.756776 3.573882 35 H 6.798193 8.069740 8.394610 7.545765 6.169699 36 H 2.924859 4.245395 5.261180 5.279977 4.283657 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326874 9.130281 8.762114 7.500386 6.509257 42 H 11.934122 12.945651 12.796117 11.610059 10.478241 43 H 11.013402 12.183967 12.307548 11.286144 10.016445 44 H 7.009658 8.170429 8.489826 7.732958 6.498109 45 H 5.364776 6.456113 6.741650 6.029210 4.846717 46 H 6.425430 7.411103 7.280401 6.125325 4.893925 47 H 6.780620 7.934283 8.075975 7.110796 5.798538 48 H 7.825701 8.926548 8.915965 7.805394 6.523562 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432434 1.385473 0.000000 30 C 2.444371 2.791720 2.382234 1.391322 0.000000 31 C 1.394879 2.381546 2.718956 2.393297 1.384759 32 H 5.533520 5.463573 6.245206 7.015566 7.070532 33 H 3.044775 3.538974 3.907000 3.884064 3.429554 34 H 3.199750 3.616811 5.002705 5.884062 5.638983 35 H 2.742965 4.022189 4.969727 5.021706 4.065962 36 H 7.287381 8.326590 9.605353 10.008495 9.167021 37 H 8.326574 9.166257 10.530220 11.147897 10.474803 38 H 10.060579 10.676149 12.062271 12.863719 12.365115 39 H 8.192054 8.270469 9.572232 10.686547 10.632279 40 H 5.930997 6.198412 7.549245 8.540938 8.353832 41 H 2.150783 1.082290 2.146933 3.405934 3.873853 42 H 3.907480 3.405916 2.145280 1.083292 2.165905 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990455 4.917539 4.969178 4.034983 45 H 3.457246 4.471189 5.688341 6.113773 5.417532 46 H 3.347479 3.694260 4.800378 5.516675 5.290036 47 H 4.007621 4.731023 5.656753 5.990217 5.435528 48 H 2.667854 3.178196 3.938766 4.281099 3.911041 31 32 33 34 35 31 C 0.000000 32 H 6.376478 0.000000 33 H 2.972020 4.165193 0.000000 34 H 4.434411 4.966286 4.925159 0.000000 35 H 2.796643 7.125231 4.720380 3.515221 0.000000 36 H 7.805750 8.861648 8.518167 5.285761 5.201910 37 H 9.093278 8.518380 9.254973 5.684142 6.805439 38 H 11.009693 9.277424 10.904793 7.065700 8.938836 39 H 9.467741 7.466225 9.520642 5.037347 8.088532 40 H 7.143625 6.519891 7.581238 2.783143 5.628334 41 H 3.371841 5.124948 4.127929 3.185740 4.516326 42 H 3.388286 7.773984 4.646078 6.937073 6.028467 43 H 2.134548 7.863806 3.942474 6.556775 4.534097 44 H 2.799660 5.165069 2.694394 3.631111 2.580066 45 H 4.099118 4.604417 3.798661 2.526053 3.094570 46 H 4.288519 7.319747 6.177140 2.624157 3.062931 47 H 4.442081 8.545837 6.759355 3.894081 2.514809 48 H 3.111736 7.776603 5.647088 3.725561 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304718 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753667 4.298180 4.959721 2.479204 0.000000 41 H 8.257333 8.866668 10.172199 7.450063 5.536460 42 H 11.070705 12.230983 13.937765 11.671759 9.566055 43 H 9.655802 11.097054 13.091908 11.581385 9.260972 44 H 5.955785 7.009115 8.973026 8.261375 6.070427 45 H 4.829077 5.474578 7.277556 6.600980 4.538280 46 H 5.804380 6.861052 8.438317 6.353465 4.009303 47 H 5.388504 6.968911 8.867574 7.527567 5.133072 48 H 6.710699 8.105475 9.918256 8.070911 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528869 0.000000 44 H 4.484775 5.966487 4.506678 0.000000 45 H 4.552399 7.169192 6.066689 1.778074 0.000000 46 H 3.522750 6.479689 6.126830 4.755443 4.377616 47 H 4.896009 6.910706 6.020177 4.915418 4.848550 48 H 3.518277 5.183654 4.622082 4.442296 4.752111 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776158 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932151618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000036 -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 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2837 2433. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000250 -0.000002837 -0.000001148 2 9 -0.000001182 -0.000001120 -0.000000446 3 9 0.000001024 0.000002924 0.000000821 4 8 0.000000906 0.000000909 0.000000445 5 7 -0.000002857 0.000001029 0.000000813 6 7 -0.000001821 0.000001769 0.000001228 7 7 -0.000003073 0.000002191 0.000002495 8 7 0.000000493 -0.000000895 -0.000000720 9 7 0.000000905 0.000001370 -0.000000195 10 6 -0.000001819 0.000002181 0.000001135 11 6 -0.000002949 0.000000451 0.000001208 12 6 -0.000000804 -0.000000793 -0.000000034 13 6 -0.000000949 0.000000379 0.000000401 14 6 0.000001362 -0.000000748 -0.000000397 15 6 0.000001421 -0.000001000 -0.000000685 16 6 0.000000115 -0.000001985 -0.000000415 17 6 -0.000000094 -0.000002704 -0.000000956 18 6 0.000000480 -0.000001312 -0.000000994 19 6 0.000001647 0.000000646 0.000000449 20 6 0.000000575 -0.000000901 -0.000000436 21 6 0.000000294 -0.000001519 -0.000000652 22 6 0.000000085 -0.000000715 -0.000000790 23 6 0.000001018 0.000000072 -0.000000097 24 6 0.000000901 0.000001026 -0.000000393 25 6 0.000001540 -0.000000016 -0.000000278 26 6 0.000000424 0.000000328 -0.000000277 27 6 0.000000662 0.000001188 0.000000660 28 6 0.000000146 0.000001908 0.000000764 29 6 0.000000390 0.000001332 0.000000157 30 6 -0.000000368 -0.000000016 0.000000369 31 6 -0.000000637 -0.000000092 -0.000000241 32 1 -0.000002712 0.000002983 0.000002075 33 1 -0.000002387 0.000001031 0.000000971 34 1 0.000000518 0.000000499 -0.000000057 35 1 0.000000040 -0.000001817 -0.000000664 36 1 0.000000079 -0.000003372 -0.000001338 37 1 -0.000000323 -0.000002196 -0.000000790 38 1 0.000000027 -0.000001306 -0.000000454 39 1 0.000001955 0.000001518 0.000000114 40 1 0.000001579 0.000000583 -0.000000242 41 1 0.000000775 0.000002121 0.000000654 42 1 0.000000114 0.000001472 0.000000671 43 1 -0.000000951 -0.000000450 0.000000067 44 1 -0.000001900 -0.000000942 0.000000034 45 1 -0.000001573 -0.000000564 0.000000277 46 1 0.000002307 -0.000000087 -0.000000785 47 1 0.000002344 -0.000001727 -0.000001360 48 1 0.000002024 -0.000000799 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000170 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= -4.55D-12 DEPred=-5.42D-11 R= 8.38D-02 Trust test= 8.38D-02 RLast= 1.07D-04 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00135 0.00192 0.00266 0.00365 0.00736 Eigenvalues --- 0.00967 0.01002 0.01254 0.01275 0.01620 Eigenvalues --- 0.01760 0.01815 0.01877 0.02088 0.02100 Eigenvalues --- 0.02151 0.02156 0.02186 0.02194 0.02198 Eigenvalues --- 0.02205 0.02210 0.02216 0.02224 0.02233 Eigenvalues --- 0.02244 0.02266 0.02266 0.02281 0.02401 Eigenvalues --- 0.02488 0.02533 0.02778 0.03501 0.04457 Eigenvalues --- 0.04764 0.04975 0.05092 0.05510 0.05572 Eigenvalues --- 0.05667 0.05945 0.06779 0.06959 0.07638 Eigenvalues --- 0.08124 0.08549 0.08654 0.09486 0.12756 Eigenvalues --- 0.14839 0.15549 0.15717 0.15974 0.15983 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16013 0.16031 0.16274 0.17055 0.17528 Eigenvalues --- 0.18896 0.19806 0.21015 0.21853 0.22027 Eigenvalues --- 0.22478 0.22939 0.23131 0.23504 0.23975 Eigenvalues --- 0.24578 0.24638 0.24825 0.24858 0.24981 Eigenvalues --- 0.25020 0.25328 0.25710 0.25998 0.26409 Eigenvalues --- 0.27796 0.29328 0.30160 0.30666 0.31311 Eigenvalues --- 0.33091 0.33984 0.34400 0.34568 0.34621 Eigenvalues --- 0.34666 0.34822 0.34954 0.35371 0.35451 Eigenvalues --- 0.35492 0.35503 0.35541 0.35579 0.35597 Eigenvalues --- 0.35775 0.35809 0.36117 0.36425 0.37252 Eigenvalues --- 0.38996 0.39490 0.39847 0.42004 0.42526 Eigenvalues --- 0.42982 0.43794 0.45644 0.45816 0.46510 Eigenvalues --- 0.46744 0.46968 0.47337 0.47546 0.47656 Eigenvalues --- 0.48039 0.49833 0.50270 0.51438 0.52595 Eigenvalues --- 0.52992 0.53933 0.54200 0.56226 0.60143 Eigenvalues --- 0.65390 0.68887 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.34791904D-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: 0.73841 0.26159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94483 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91253 -0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 0.00000 -0.00000 0.00000 0.00000 2.08636 A55 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.244250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947463 6.664914 2 9 0 -2.011509 10.803136 2.889735 3 9 0 2.350438 9.529478 -0.057386 4 8 0 1.107027 8.410685 4.442218 5 7 0 1.134163 11.170702 5.057509 6 7 0 2.182707 10.901431 5.860923 7 7 0 2.701739 12.555603 4.412709 8 7 0 -0.483062 7.355947 6.490667 9 7 0 3.712689 4.224988 12.039365 10 6 0 3.095480 11.756038 5.439325 11 6 0 1.462214 12.152982 4.199063 12 6 0 -0.086755 10.392945 5.137922 13 6 0 -0.044993 9.172813 4.182697 14 6 0 -1.330242 8.307953 4.366112 15 6 0 -1.303567 7.079371 3.446958 16 6 0 -1.463249 7.860833 5.798742 17 6 0 -2.194704 7.255934 8.035816 18 6 0 -0.876000 7.013145 7.769666 19 6 0 2.938081 4.698283 11.320498 20 6 0 0.107475 6.424446 8.696817 21 6 0 -0.142977 6.372053 10.074300 22 6 0 0.779618 5.803858 10.938407 23 6 0 1.975768 5.285763 10.427671 24 6 0 2.242391 5.340204 9.055328 25 6 0 1.310162 5.907489 8.199275 26 6 0 0.061080 9.664472 2.744108 27 6 0 1.175294 9.353181 1.965817 28 6 0 1.265841 9.842503 0.671816 29 6 0 0.286640 10.641022 0.103426 30 6 0 -0.829852 10.957617 0.870884 31 6 0 -0.920231 10.467504 2.162850 32 1 0 4.075901 11.808814 5.890967 33 1 0 0.774566 12.537121 3.457948 34 1 0 0.973778 7.975262 5.303786 35 1 0 -2.195499 8.928239 4.118761 36 1 0 -2.751220 7.051424 8.938370 37 1 0 -1.057058 6.792637 10.479349 38 1 0 0.584425 5.766430 12.004045 39 1 0 3.171371 4.937421 8.667874 40 1 0 1.505790 5.947148 7.134007 41 1 0 1.965611 8.736376 2.373618 42 1 0 0.400003 11.002651 -0.911411 43 1 0 -1.629129 11.578427 0.483683 44 1 0 -0.935024 11.038168 4.903693 45 1 0 -0.171310 10.052918 6.171594 46 1 0 -0.415637 6.478938 3.655555 47 1 0 -2.191433 6.465187 3.611184 48 1 0 -1.283101 7.386006 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828280 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226025 4.800439 0.000000 5 N 5.455293 3.837916 5.507730 2.827898 0.000000 6 N 5.987588 5.140921 6.077563 3.061638 1.348120 7 N 7.641811 5.254074 5.409491 4.441207 2.188838 8 N 2.555509 5.214017 7.458549 2.799464 4.384257 9 N 9.343828 12.639391 13.278733 9.056831 10.180278 10 C 7.260383 5.787034 5.977164 4.017406 2.082106 11 C 6.584058 3.950085 5.078294 3.766970 1.345147 12 C 4.072493 2.987855 5.803164 2.416293 1.449831 13 C 4.022185 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882760 2.440620 3.840137 15 C 3.723269 3.831202 5.624518 2.928123 5.027463 16 C 1.734122 4.173734 7.184903 2.957839 4.272143 17 C 1.716959 6.252867 9.556529 5.014860 5.939450 18 C 2.539534 6.282288 8.832021 4.117940 5.355542 19 C 8.188715 11.525860 12.375057 8.027791 9.185389 20 C 3.984517 7.575304 9.555532 4.800611 6.068410 21 C 4.696666 8.645454 10.901262 6.118732 7.058775 22 C 6.071688 9.877464 11.715596 7.007369 7.969547 23 C 6.755366 10.156783 11.317505 6.807752 8.011207 24 C 6.293533 9.271129 10.030118 5.656650 7.155797 25 C 4.977565 7.949344 9.075981 4.519151 6.132135 26 C 5.240825 2.369259 3.620463 2.355752 2.961766 27 C 6.417438 3.621010 2.346358 2.650570 3.586591 28 C 7.575749 4.072224 1.343901 4.036243 4.584294 29 C 7.801853 3.615424 2.349606 4.946974 5.053889 30 C 6.868943 2.344342 3.607701 4.795080 4.629318 31 C 5.549083 1.353477 4.062834 3.679102 3.618573 32 H 8.065726 6.861147 6.599659 4.739237 3.123406 33 H 6.731969 3.330432 4.887419 4.255207 2.134246 34 H 4.165586 4.768275 5.749170 0.974499 3.208926 35 H 2.834425 2.249354 6.202196 3.358447 4.122685 36 H 2.452827 7.156011 10.634439 6.078572 6.864818 37 H 4.417733 8.636974 11.407196 6.614249 7.305152 38 H 6.771104 10.732098 12.757643 8.027853 8.818317 39 H 7.120632 9.729119 9.893993 5.846473 7.485903 40 H 4.918526 7.346146 8.078531 3.670662 5.633424 41 H 6.582505 4.511692 2.585901 2.263261 3.717596 42 H 8.834311 4.505986 2.589167 5.989951 6.016248 43 H 7.291837 2.556634 4.508647 5.761175 5.359282 44 H 4.094786 2.295667 6.138625 3.359553 2.079124 45 H 3.531310 3.836633 6.740430 2.705885 2.048142 46 H 4.207393 4.672470 5.544628 2.582439 5.136146 47 H 3.481066 4.401212 6.593700 3.918599 5.940817 48 H 4.619236 3.528228 4.881584 3.307310 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480330 6.441839 0.000000 9 N 9.224364 11.339623 7.628584 0.000000 10 C 1.319565 1.359512 5.768196 10.032856 0.000000 11 C 2.201651 1.320671 5.661015 11.374887 2.088868 12 C 2.435517 3.602599 3.348184 10.005468 3.474979 13 C 3.281343 4.363567 2.969786 10.016406 4.256141 14 C 4.615344 5.856755 2.477450 10.048908 5.712100 15 C 5.708719 6.853048 3.164472 10.350835 6.722525 16 C 4.747852 6.427214 1.301705 8.885667 6.006980 17 C 6.097666 8.073942 2.308074 7.753214 7.414765 18 C 5.302618 7.401907 1.381215 6.860045 6.610460 19 C 8.297987 10.464744 6.488041 1.157927 9.188301 20 C 5.691422 7.916746 2.466481 5.385890 6.925699 21 C 6.608828 8.853378 3.731773 4.830893 7.807554 22 C 7.330399 9.584641 4.877062 3.508254 8.428023 23 C 7.241114 9.463475 5.082471 2.596093 8.246321 24 C 6.413660 8.592257 4.250742 3.508555 7.413917 25 C 5.582892 7.776373 2.869325 4.832105 6.708965 26 C 3.968112 4.256284 4.434195 11.372074 4.565788 27 C 4.310895 4.309620 5.216642 11.585038 4.639622 28 C 5.374831 4.839111 6.565108 12.913741 5.453286 29 C 6.067261 5.297948 7.223642 13.977480 6.132263 30 C 5.829164 5.250735 6.683880 13.809343 6.075882 31 C 4.846881 4.747704 5.348167 12.568950 5.340556 32 H 2.099626 2.152036 6.400923 9.769808 1.080737 33 H 3.229959 2.150793 6.133806 12.303042 3.150014 34 H 3.214712 4.975880 1.978540 8.181334 4.337540 35 H 5.108552 6.101403 3.321217 10.943639 6.142865 36 H 6.974014 8.972867 3.350899 7.706298 8.280133 37 H 6.979120 9.173028 4.068952 5.637105 8.202485 38 H 8.164599 10.402127 5.836389 3.487596 9.234519 39 H 6.665272 8.738631 4.893300 3.488200 7.544722 40 H 5.159833 7.246201 2.520741 5.647900 6.256378 41 H 4.110461 4.391613 4.985146 10.808866 4.448990 42 H 7.003770 6.004657 8.298735 14.987768 6.940103 43 H 6.625944 5.928621 7.431464 14.701764 6.849223 44 H 3.264235 3.971110 4.035035 10.905892 4.128825 45 H 2.521485 4.196608 2.733615 9.136792 3.756162 46 H 5.583322 6.871475 2.968426 9.613098 6.584646 47 H 6.623797 7.853581 3.464593 10.531447 7.699782 48 H 6.029630 6.830781 4.169467 11.308878 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550136 0.000000 14 C 4.754994 2.547380 1.559964 0.000000 15 C 5.827240 3.914047 2.551042 1.534591 0.000000 16 C 5.435057 2.956858 2.518798 1.506663 2.483359 17 C 7.216287 4.762571 4.810635 3.914175 4.677918 18 C 6.680897 4.355691 4.268617 3.669747 4.344308 19 C 10.414680 8.933256 8.936910 8.922544 9.254934 20 C 7.408187 5.334084 5.287159 4.936561 5.475490 21 C 8.397272 6.366990 6.524174 6.143347 6.765274 22 C 9.284184 7.446875 7.594041 7.342823 7.879619 23 C 9.285363 7.636671 7.628389 7.536963 7.918422 24 C 8.402733 6.804497 6.607840 6.599999 6.859470 25 C 7.418288 5.607368 5.350858 5.237088 5.548820 26 C 3.205113 2.506567 1.523982 2.531170 3.006494 27 C 3.592853 3.568772 2.536965 3.623760 3.675424 28 C 4.221178 4.698788 3.806975 4.768891 4.683820 29 C 4.521310 5.054415 4.348111 5.121329 5.137443 30 C 4.214171 4.367913 3.843128 4.414491 4.679889 31 C 3.558517 3.090517 2.553829 3.112255 3.643532 32 H 3.132467 4.460881 5.181550 6.618731 7.568321 33 H 1.081515 2.856864 3.537726 4.810493 5.840016 34 H 4.348830 2.645266 1.931026 2.509666 3.071926 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138793 5.719138 5.868593 4.950109 5.679092 37 H 8.632613 6.514180 6.807153 6.304163 7.042549 38 H 10.123057 8.306550 8.554127 8.274255 8.860703 39 H 8.657702 7.269023 6.957037 7.080265 7.202151 40 H 6.864996 5.126955 4.638974 4.612778 4.771661 41 H 3.906258 3.820707 2.739667 3.875078 3.819064 42 H 5.344951 6.099435 5.431046 6.173119 6.106526 43 H 4.867296 5.044426 4.688195 5.085135 5.397082 44 H 2.736067 1.091209 2.188959 2.810564 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188989 46 H 6.001374 4.198217 2.769876 2.164876 1.091994 47 H 6.785702 4.710402 3.502152 2.169643 1.092016 48 H 5.788075 4.239788 2.812104 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024276 2.501931 3.721215 1.401046 22 C 5.973086 4.402289 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939356 3.765106 2.455004 2.421152 25 C 4.155710 3.758871 2.487236 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319625 6.777513 27 C 4.886750 7.252601 6.585458 10.596488 7.417823 28 C 6.136800 8.537811 7.935505 11.943778 8.799180 29 C 6.574814 8.974335 8.560635 12.967999 9.573818 30 C 5.854490 8.179336 7.946961 12.750334 9.092495 31 C 4.506585 6.813970 6.585662 11.490561 7.752111 32 H 6.802738 8.040496 7.144878 9.018542 7.253456 33 H 5.688128 7.593706 7.199278 11.311405 8.078091 34 H 2.489413 4.245079 3.229228 7.127265 3.829905 35 H 2.120821 4.259100 4.328716 9.803632 5.703619 36 H 3.488736 1.079879 2.209928 6.601512 2.936594 37 H 4.818103 2.734910 2.724662 4.588572 2.160815 38 H 6.861871 5.068434 4.649419 2.673550 3.405616 39 H 6.185302 5.879606 4.636445 2.673579 3.405809 40 H 3.776284 4.027386 2.685766 4.597590 2.150691 41 H 4.924950 7.180559 6.337320 9.864004 6.984307 42 H 7.639953 10.041079 9.638747 13.993088 10.647234 43 H 6.488287 8.720008 8.631023 13.624697 9.850629 44 H 3.342992 5.069742 4.941468 9.816847 6.063088 45 H 2.571645 3.923336 3.505802 8.053052 4.429479 46 H 2.756878 4.791189 4.174114 8.553919 5.068623 47 H 2.695086 4.494737 4.395861 9.426950 5.581246 48 H 3.437676 5.711747 5.399177 10.229330 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038245 9.086649 9.048550 7.955433 6.740473 27 C 8.739134 9.657206 9.422718 8.216073 7.123692 28 C 10.121042 11.043095 10.790949 9.565962 8.494053 29 C 10.854814 11.875942 11.752530 10.585848 9.433806 30 C 10.305438 11.423950 11.461832 10.391301 9.153620 31 C 8.942476 10.082136 10.175681 9.154104 7.887129 32 H 8.053420 8.508915 8.218420 7.430872 6.913988 33 H 9.089888 10.064498 10.129270 9.234760 8.168174 34 H 5.155116 6.041659 5.872953 4.756783 3.573891 35 H 6.798190 8.069737 8.394608 7.545765 6.169699 36 H 2.924861 4.245396 5.261177 5.279972 4.283652 37 H 1.084666 2.135837 3.386942 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326865 9.130271 8.762112 7.500390 6.509262 42 H 11.934115 12.945646 12.796117 11.610064 10.478247 43 H 11.013397 12.183963 12.307550 11.286151 10.016453 44 H 7.009646 8.170421 8.489829 7.732971 6.498122 45 H 5.364763 6.456105 6.741654 6.029225 4.846735 46 H 6.425423 7.411093 7.280387 6.125307 4.893907 47 H 6.780613 7.934273 8.075958 7.110772 5.798514 48 H 7.825695 8.926541 8.915954 7.805380 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463557 6.245186 7.015545 7.070515 33 H 3.044789 3.538999 3.907026 3.884081 3.429561 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742965 4.022187 4.969726 5.021708 4.065965 36 H 7.287382 8.326590 9.605353 10.008498 9.167024 37 H 8.326561 9.166243 10.530206 11.147886 10.474792 38 H 10.060570 10.676138 12.062259 12.863710 12.365107 39 H 8.192066 8.270480 9.572242 10.686557 10.632291 40 H 5.931013 6.198426 7.549257 8.540951 8.353846 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969180 4.034984 45 H 3.457247 4.471189 5.688342 6.113775 5.417534 46 H 3.347480 3.694259 4.800378 5.516679 5.290041 47 H 4.007626 4.731025 5.656756 5.990226 5.435539 48 H 2.667861 3.178199 3.938770 4.281109 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972024 4.165192 0.000000 34 H 4.434412 4.966293 4.925176 0.000000 35 H 2.796646 7.125229 4.720380 3.515219 0.000000 36 H 7.805753 8.861659 8.518161 5.285763 5.201913 37 H 9.093267 8.518365 9.254945 5.684131 6.805434 38 H 11.009686 9.277420 10.904778 7.065692 8.938832 39 H 9.467753 7.466286 9.520685 5.037359 8.088533 40 H 7.143640 6.519950 7.581283 2.783163 5.628336 41 H 3.371841 5.124933 4.127956 3.185736 4.516323 42 H 3.388286 7.773961 4.646095 6.937072 6.028469 43 H 2.134547 7.863789 3.942473 6.556776 4.534099 44 H 2.799660 5.165072 2.694389 3.631114 2.580062 45 H 4.099120 4.604425 3.798660 2.526058 3.094570 46 H 4.288523 7.319738 6.177152 2.624143 3.062930 47 H 4.442090 8.545832 6.759365 3.894071 2.514812 48 H 3.111747 7.776598 5.647106 3.725554 2.483801 36 37 38 39 40 36 H 0.000000 37 H 2.304728 0.000000 38 H 4.709151 2.464197 0.000000 39 H 6.294383 4.960129 4.302276 0.000000 40 H 4.753660 4.298180 4.959721 2.479205 0.000000 41 H 8.257332 8.866653 10.172186 7.450073 5.536473 42 H 11.070709 12.230971 13.937755 11.671769 9.566066 43 H 9.655805 11.097044 13.091901 11.581397 9.260985 44 H 5.955780 7.009091 8.973012 8.261396 6.070450 45 H 4.829074 5.474553 7.277541 6.601003 4.538310 46 H 5.804380 6.861049 8.438310 6.353444 4.009279 47 H 5.388501 6.968911 8.867568 7.527539 5.133041 48 H 6.710699 8.105472 9.918250 8.070896 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966490 4.506679 0.000000 45 H 4.552399 7.169194 6.066691 1.778074 0.000000 46 H 3.522745 6.479693 6.126836 4.755438 4.377611 47 H 4.896007 6.910715 6.020189 4.915415 4.848547 48 H 3.518276 5.183663 4.622094 4.442298 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929374722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000005 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 4.00D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3071 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1108 590. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000015 -0.000002990 -0.000001110 2 9 -0.000001040 -0.000001342 -0.000000329 3 9 0.000000946 0.000002912 0.000000966 4 8 0.000000446 0.000000738 0.000000259 5 7 -0.000001775 0.000000501 0.000000957 6 7 -0.000002240 0.000001534 0.000001163 7 7 -0.000002886 0.000002314 0.000001835 8 7 0.000000827 -0.000000858 -0.000000675 9 7 0.000001395 0.000001204 0.000000257 10 6 -0.000002642 0.000002135 0.000001532 11 6 -0.000002438 0.000001280 0.000001080 12 6 -0.000001460 -0.000000036 0.000000454 13 6 -0.000000053 -0.000000175 0.000000205 14 6 0.000000437 -0.000001124 -0.000000659 15 6 0.000001780 -0.000000914 -0.000000941 16 6 0.000000449 -0.000001505 -0.000000729 17 6 0.000000099 -0.000002506 -0.000001129 18 6 0.000000281 -0.000001544 -0.000000793 19 6 0.000000810 0.000000943 -0.000000274 20 6 0.000000576 -0.000000886 -0.000000643 21 6 0.000000150 -0.000001538 -0.000000326 22 6 0.000000203 -0.000000835 -0.000000440 23 6 0.000001226 0.000000075 -0.000000221 24 6 0.000001424 0.000000753 -0.000000024 25 6 0.000001474 0.000000141 -0.000000327 26 6 -0.000000010 0.000000466 0.000000142 27 6 0.000000444 0.000001457 0.000000478 28 6 0.000000788 0.000001760 0.000000464 29 6 -0.000000118 0.000001260 0.000000588 30 6 -0.000000427 0.000000133 0.000000105 31 6 -0.000000449 -0.000000285 -0.000000048 32 1 -0.000002832 0.000002937 0.000002022 33 1 -0.000002627 0.000000797 0.000001000 34 1 0.000000508 0.000000679 0.000000036 35 1 0.000000148 -0.000001807 -0.000000737 36 1 0.000000024 -0.000003307 -0.000001382 37 1 -0.000000278 -0.000002342 -0.000000853 38 1 -0.000000023 -0.000001321 -0.000000554 39 1 0.000001856 0.000001618 0.000000089 40 1 0.000001568 0.000000586 -0.000000191 41 1 0.000000876 0.000001994 0.000000638 42 1 0.000000151 0.000001510 0.000000563 43 1 -0.000000806 -0.000000458 0.000000051 44 1 -0.000001779 -0.000000964 0.000000243 45 1 -0.000001562 -0.000000580 0.000000143 46 1 0.000002281 -0.000000199 -0.000000729 47 1 0.000002351 -0.000001597 -0.000001315 48 1 0.000001942 -0.000000615 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000084 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= -1.05D-11 DEPred=-2.24D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 6.08D-05 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00063 0.00165 0.00317 0.00366 0.00702 Eigenvalues --- 0.00913 0.01054 0.01276 0.01459 0.01633 Eigenvalues --- 0.01767 0.01818 0.01877 0.02088 0.02099 Eigenvalues --- 0.02150 0.02156 0.02184 0.02193 0.02201 Eigenvalues --- 0.02207 0.02213 0.02224 0.02232 0.02236 Eigenvalues --- 0.02250 0.02267 0.02279 0.02287 0.02387 Eigenvalues --- 0.02491 0.02509 0.02751 0.03579 0.04461 Eigenvalues --- 0.04832 0.04979 0.05173 0.05509 0.05578 Eigenvalues --- 0.05671 0.05971 0.06745 0.06972 0.07559 Eigenvalues --- 0.08465 0.08601 0.08984 0.09550 0.12921 Eigenvalues --- 0.15478 0.15608 0.15813 0.15978 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16031 0.16039 0.16263 0.17115 0.17696 Eigenvalues --- 0.18825 0.19950 0.21588 0.22001 0.22270 Eigenvalues --- 0.22635 0.22928 0.23223 0.23553 0.24016 Eigenvalues --- 0.24426 0.24641 0.24856 0.24932 0.25016 Eigenvalues --- 0.25042 0.25400 0.25692 0.25949 0.27021 Eigenvalues --- 0.28067 0.29369 0.30220 0.30684 0.31576 Eigenvalues --- 0.33192 0.34043 0.34295 0.34576 0.34613 Eigenvalues --- 0.34736 0.34758 0.35006 0.35393 0.35435 Eigenvalues --- 0.35494 0.35509 0.35547 0.35591 0.35606 Eigenvalues --- 0.35740 0.35804 0.36126 0.36340 0.37905 Eigenvalues --- 0.39223 0.39411 0.40198 0.42046 0.42548 Eigenvalues --- 0.43027 0.43856 0.45808 0.46100 0.46527 Eigenvalues --- 0.46856 0.46977 0.47453 0.47582 0.47682 Eigenvalues --- 0.48072 0.50006 0.50651 0.52408 0.52627 Eigenvalues --- 0.53477 0.54122 0.54968 0.56131 0.60189 Eigenvalues --- 0.65394 0.68455 1.30156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.32381778D-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: 0.42498 0.57502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 0.00000 1.90237 A17 1.85969 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.290721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947490 6.664927 2 9 0 -2.011513 10.803130 2.889727 3 9 0 2.350438 9.529468 -0.057386 4 8 0 1.107025 8.410690 4.442221 5 7 0 1.134164 11.170705 5.057503 6 7 0 2.182700 10.901445 5.860932 7 7 0 2.701745 12.555603 4.412707 8 7 0 -0.483063 7.355951 6.490670 9 7 0 3.712686 4.224964 12.039355 10 6 0 3.095476 11.756048 5.439334 11 6 0 1.462223 12.152977 4.199051 12 6 0 -0.086756 10.392953 5.137917 13 6 0 -0.044995 9.172816 4.182697 14 6 0 -1.330244 8.307956 4.366116 15 6 0 -1.303569 7.079372 3.446965 16 6 0 -1.463248 7.860843 5.798748 17 6 0 -2.194698 7.255959 8.035827 18 6 0 -0.875998 7.013155 7.769672 19 6 0 2.938080 4.698265 11.320490 20 6 0 0.107477 6.424449 8.696819 21 6 0 -0.142988 6.372022 10.074299 22 6 0 0.779606 5.803820 10.938402 23 6 0 1.975768 5.285752 10.427666 24 6 0 2.242403 5.340227 9.055328 25 6 0 1.310175 5.907518 8.199277 26 6 0 0.061078 9.664470 2.744106 27 6 0 1.175294 9.353177 1.965817 28 6 0 1.265841 9.842494 0.671814 29 6 0 0.286638 10.641008 0.103420 30 6 0 -0.829854 10.957605 0.870876 31 6 0 -0.920233 10.467497 2.162844 32 1 0 4.075892 11.808831 5.890987 33 1 0 0.774582 12.537107 3.457924 34 1 0 0.973776 7.975269 5.303790 35 1 0 -2.195501 8.928242 4.118764 36 1 0 -2.751213 7.051459 8.938384 37 1 0 -1.057079 6.792583 10.479349 38 1 0 0.584403 5.766365 12.004037 39 1 0 3.171392 4.937464 8.667873 40 1 0 1.505813 5.947202 7.134013 41 1 0 1.965611 8.736375 2.373621 42 1 0 0.400002 11.002633 -0.911418 43 1 0 -1.629132 11.578412 0.483671 44 1 0 -0.935023 11.038177 4.903686 45 1 0 -0.171313 10.052930 6.171590 46 1 0 -0.415639 6.478940 3.655562 47 1 0 -2.191434 6.465188 3.611195 48 1 0 -1.283106 7.386004 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828275 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660525 4.226025 4.800438 0.000000 5 N 5.455282 3.837923 5.507729 2.827895 0.000000 6 N 5.987571 5.140929 6.077577 3.061645 1.348119 7 N 7.641800 5.254087 5.409496 4.441205 2.188838 8 N 2.555509 5.214019 7.458548 2.799464 4.384261 9 N 9.343829 12.639400 13.278728 9.056832 10.180292 10 C 7.260368 5.787045 5.977180 4.017411 2.082106 11 C 6.584050 3.950096 5.078286 3.766963 1.345147 12 C 4.072483 2.987858 5.803163 2.416293 1.449831 13 C 4.022181 2.863021 4.882991 1.405468 2.479368 14 C 2.842627 2.978212 5.882761 2.440620 3.840138 15 C 3.723276 3.831198 5.624519 2.928124 5.027463 16 C 1.734123 4.173734 7.184902 2.957838 4.272141 17 C 1.716959 6.252866 9.556527 5.014857 5.939443 18 C 2.539534 6.282291 8.832019 4.117939 5.355543 19 C 8.188716 11.525868 12.375052 8.027792 9.185402 20 C 3.984517 7.575308 9.555529 4.800610 6.068415 21 C 4.696666 8.645472 10.901270 6.118742 7.058804 22 C 6.071687 9.877481 11.715602 7.007378 7.969576 23 C 6.755367 10.156791 11.317501 6.807753 8.011218 24 C 6.293535 9.271125 10.030103 5.656640 7.155786 25 C 4.977567 7.949337 9.075966 4.519139 6.132118 26 C 5.240822 2.369259 3.620463 2.355752 2.961768 27 C 6.417436 3.621010 2.346358 2.650570 3.586590 28 C 7.575748 4.072224 1.343901 4.036243 4.584294 29 C 7.801852 3.615424 2.349607 4.946974 5.053891 30 C 6.868941 2.344342 3.607701 4.795079 4.629323 31 C 5.549080 1.353477 4.062834 3.679102 3.618577 32 H 8.065708 6.861159 6.599684 4.739246 3.123406 33 H 6.731964 3.330442 4.887394 4.255193 2.134246 34 H 4.165581 4.768275 5.749169 0.974499 3.208924 35 H 2.834423 2.249353 6.202198 3.358447 4.122687 36 H 2.452826 7.156008 10.634437 6.078568 6.864808 37 H 4.417731 8.637002 11.407213 6.614267 7.305198 38 H 6.771102 10.732122 12.757655 8.027867 8.818359 39 H 7.120634 9.729107 9.893969 5.846456 7.485878 40 H 4.918530 7.346127 8.078505 3.670633 5.633383 41 H 6.582504 4.511692 2.585901 2.263260 3.717592 42 H 8.834310 4.505986 2.589168 5.989951 6.016250 43 H 7.291835 2.556635 4.508647 5.761175 5.359289 44 H 4.094779 2.295671 6.138623 3.359553 2.079125 45 H 3.531296 3.836634 6.740429 2.705885 2.048141 46 H 4.207401 4.672466 5.544626 2.582440 5.136145 47 H 3.481076 4.401209 6.593702 3.918600 5.940818 48 H 4.619241 3.528221 4.881588 3.307312 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480334 6.441841 0.000000 9 N 9.224379 11.339634 7.628584 0.000000 10 C 1.319565 1.359512 5.768198 10.032869 0.000000 11 C 2.201651 1.320671 5.661018 11.374900 2.088868 12 C 2.435517 3.602599 3.348191 10.005483 3.474979 13 C 3.281349 4.363569 2.969788 10.016411 4.256147 14 C 4.615347 5.856757 2.477450 10.048908 5.712104 15 C 5.708725 6.853051 3.164469 10.350827 6.722532 16 C 4.747849 6.427212 1.301705 8.885668 6.006977 17 C 6.097652 8.073933 2.308074 7.753216 7.414751 18 C 5.302615 7.401905 1.381215 6.860045 6.610456 19 C 8.298001 10.464755 6.488041 1.157927 9.188312 20 C 5.691424 7.916748 2.466481 5.385890 6.925699 21 C 6.608855 8.853406 3.731778 4.830893 7.807579 22 C 7.330427 9.584670 4.877065 3.508253 8.428050 23 C 7.241125 9.463483 5.082471 2.596093 8.246329 24 C 6.413648 8.592239 4.250738 3.508555 7.413900 25 C 5.582873 7.776350 2.869320 4.832105 6.708942 26 C 3.968122 4.256290 4.434196 11.372077 4.565800 27 C 4.310907 4.309624 5.216642 11.585038 4.639635 28 C 5.374844 4.839118 6.565108 12.913740 5.453302 29 C 6.067274 5.297959 7.223642 13.977481 6.132280 30 C 5.829176 5.250748 6.683881 13.809347 6.075898 31 C 4.846891 4.747715 5.348169 12.568955 5.340568 32 H 2.099626 2.152036 6.400924 9.769820 1.080737 33 H 3.229958 2.150793 6.133807 12.303054 3.150014 34 H 3.214717 4.975878 1.978539 8.181336 4.337542 35 H 5.108554 6.101407 3.321217 10.943640 6.142869 36 H 6.973995 8.972854 3.350899 7.706301 8.280114 37 H 6.979161 9.173075 4.068960 5.637104 8.202528 38 H 8.164640 10.402172 5.836393 3.487595 9.234561 39 H 6.665246 8.738595 4.893294 3.488201 7.544688 40 H 5.159790 7.246152 2.520732 5.647900 6.256329 41 H 4.110473 4.391613 4.985145 10.808863 4.449002 42 H 7.003783 6.004669 8.298735 14.987769 6.940120 43 H 6.625955 5.928636 7.431466 14.701770 6.849239 44 H 3.264232 3.971111 4.035044 10.905909 4.128823 45 H 2.521481 4.196607 2.733623 9.136810 3.756158 46 H 5.583329 6.871476 2.968422 9.613088 6.584652 47 H 6.623801 7.853584 3.464588 10.531435 7.699787 48 H 6.029639 6.830787 4.169464 11.308871 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339661 1.550137 0.000000 14 C 4.754994 2.547381 1.559965 0.000000 15 C 5.827239 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956858 2.518797 1.506663 2.483360 17 C 7.216282 4.762566 4.810632 3.914174 4.677922 18 C 6.680897 4.355694 4.268618 3.669747 4.344306 19 C 10.414691 8.933270 8.936915 8.922543 9.254926 20 C 7.408192 5.334092 5.287161 4.936561 5.475486 21 C 8.397302 6.367017 6.524188 6.143352 6.765267 22 C 9.284214 7.446902 7.594054 7.342827 7.879611 23 C 9.285373 7.636684 7.628394 7.536963 7.918415 24 C 8.402718 6.804493 6.607833 6.599995 6.859466 25 C 7.418268 5.607358 5.350848 5.237083 5.548817 26 C 3.205112 2.506567 1.523981 2.531171 3.006494 27 C 3.592846 3.568771 2.536965 3.623761 3.675425 28 C 4.221173 4.698787 3.806975 4.768892 4.683820 29 C 4.521310 5.054416 4.348111 5.121329 5.137442 30 C 4.214176 4.367914 3.843128 4.414491 4.679887 31 C 3.558522 3.090518 2.553829 3.112255 3.643529 32 H 3.132467 4.460881 5.181558 6.618736 7.568331 33 H 1.081515 2.856864 3.537718 4.810490 5.840008 34 H 4.348824 2.645266 1.931026 2.509665 3.071926 35 H 4.876916 2.762401 2.165313 1.092981 2.159902 36 H 8.138785 5.719131 5.868589 4.950109 5.679096 37 H 8.632662 6.514221 6.807176 6.304172 7.042544 38 H 10.123102 8.306586 8.554146 8.274261 8.860694 39 H 8.657671 7.269008 6.957022 7.080258 7.202147 40 H 6.864951 5.126926 4.638950 4.612768 4.771662 41 H 3.906247 3.820706 2.739667 3.875079 3.819066 42 H 5.344951 6.099435 5.431046 6.173120 6.106525 43 H 4.867304 5.044427 4.688195 5.085135 5.397079 44 H 2.736070 1.091209 2.188960 2.810567 4.234383 45 H 3.312031 1.091442 2.178589 2.765464 4.188989 46 H 6.001370 4.198218 2.769877 2.164876 1.091994 47 H 6.785701 4.710403 3.502152 2.169643 1.092016 48 H 5.788074 4.239788 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236327 5.758811 10.319627 6.777514 27 C 4.886750 7.252599 6.585457 10.596487 7.417822 28 C 6.136800 8.537809 7.935504 11.943776 8.799179 29 C 6.574814 8.974334 8.560635 12.967999 9.573818 30 C 5.854489 8.179335 7.946962 12.750338 9.092496 31 C 4.506585 6.813969 6.585663 11.490566 7.752113 32 H 6.802735 8.040478 7.144871 9.018552 7.253454 33 H 5.688126 7.593704 7.199280 11.311415 8.078096 34 H 2.489410 4.245075 3.229226 7.127267 3.829904 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818109 2.734902 2.724663 4.588571 2.160815 38 H 6.861875 5.068430 4.649419 2.673550 3.405616 39 H 6.185298 5.879611 4.636445 2.673580 3.405809 40 H 3.776279 4.027394 2.685767 4.597589 2.150692 41 H 4.924950 7.180556 6.337318 9.864000 6.984305 42 H 7.639953 10.041078 9.638747 13.993087 10.647233 43 H 6.488288 8.720007 8.631025 13.624702 9.850632 44 H 3.342994 5.069741 4.941474 9.816863 6.063098 45 H 2.571644 3.923330 3.505806 8.053070 4.429490 46 H 2.756880 4.791194 4.174113 8.553909 5.068619 47 H 2.695087 4.494742 4.395859 9.426938 5.581239 48 H 3.437676 5.711749 5.399176 10.229323 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086660 9.048553 7.955425 6.740462 27 C 8.739144 9.657215 9.422717 8.216061 7.123678 28 C 10.121052 11.043104 10.790947 9.565949 8.494039 29 C 10.854826 11.875952 11.752531 10.585837 9.433794 30 C 10.305453 11.423964 11.461835 10.391292 9.153610 31 C 8.942491 10.082150 10.175686 9.154097 7.887120 32 H 8.053443 8.508940 8.218427 7.430853 6.913964 33 H 9.089918 10.064528 10.129279 9.234744 8.168154 34 H 5.155125 6.041668 5.872954 4.756774 3.573878 35 H 6.798196 8.069743 8.394609 7.545761 6.169695 36 H 2.924854 4.245392 5.261181 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326872 9.130277 8.762108 7.500376 6.509248 42 H 11.934127 12.945656 12.796117 11.610052 10.478234 43 H 11.013413 12.183978 12.307555 11.286144 10.016444 44 H 7.009677 8.170450 8.489844 7.732969 6.498115 45 H 5.364795 6.456135 6.741670 6.029224 4.846727 46 H 6.425415 7.411084 7.280379 6.125302 4.893905 47 H 6.780599 7.934258 8.075947 7.110769 5.798514 48 H 7.825690 8.926535 8.915948 7.805375 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533523 5.463576 6.245209 7.015567 7.070534 33 H 3.044777 3.538978 3.907005 3.884067 3.429556 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022189 4.969729 5.021709 4.065966 36 H 7.287379 8.326587 9.605352 10.008496 9.167022 37 H 8.326584 9.166262 10.530226 11.147908 10.474817 38 H 10.060587 10.676153 12.062274 12.863728 12.365127 39 H 8.192049 8.270459 9.572220 10.686537 10.632274 40 H 5.930989 6.198400 7.549231 8.540927 8.353824 41 H 2.150783 1.082290 2.146933 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990455 4.917540 4.969180 4.034985 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347478 3.694258 4.800377 5.516676 5.290037 47 H 4.007626 4.731026 5.656758 5.990226 5.435538 48 H 2.667861 3.178202 3.938772 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376480 0.000000 33 H 2.972022 4.165193 0.000000 34 H 4.434412 4.966298 4.925166 0.000000 35 H 2.796647 7.125233 4.720382 3.515218 0.000000 36 H 7.805751 8.861636 8.518157 5.285758 5.201911 37 H 9.093292 8.518404 9.254995 5.684147 6.805445 38 H 11.009707 9.277461 10.904822 7.065704 8.938840 39 H 9.467738 7.466251 9.520653 5.037344 8.088526 40 H 7.143618 6.519901 7.581238 2.783134 5.628326 41 H 3.371841 5.124952 4.127932 3.185736 4.516325 42 H 3.388286 7.773985 4.646082 6.937072 6.028471 43 H 2.134547 7.863807 3.942476 6.556776 4.534101 44 H 2.799661 5.165069 2.694395 3.631116 2.580065 45 H 4.099120 4.604420 3.798662 2.526060 3.094569 46 H 4.288520 7.319748 6.177140 2.624144 3.062931 47 H 4.442089 8.545839 6.759360 3.894070 2.514812 48 H 3.111743 7.776611 5.647096 3.725555 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959721 2.479204 0.000000 41 H 8.257330 8.866668 10.172198 7.450050 5.536446 42 H 11.070707 12.230993 13.937772 11.671748 9.566042 43 H 9.655804 11.097071 13.091923 11.581381 9.260964 44 H 5.955776 7.009136 8.973051 8.261383 6.070426 45 H 4.829064 5.474599 7.277581 6.600992 4.538283 46 H 5.804386 6.861041 8.438299 6.353441 4.009283 47 H 5.388507 6.968894 8.867549 7.527539 5.133049 48 H 6.710702 8.105469 9.918243 8.070891 5.680716 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966489 4.506680 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522746 6.479689 6.126832 4.755440 4.377613 47 H 4.896010 6.910715 6.020187 4.915418 4.848547 48 H 3.518281 5.183662 4.622089 4.442299 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927386900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000038 0.000001 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 3.44D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000033 -0.000002958 -0.000001270 2 9 -0.000000998 -0.000001301 -0.000000277 3 9 0.000001052 0.000002881 0.000000877 4 8 0.000000613 0.000000697 0.000000332 5 7 -0.000002233 0.000000896 0.000000795 6 7 -0.000001948 0.000001296 0.000001259 7 7 -0.000002931 0.000002111 0.000001789 8 7 0.000000612 -0.000000852 -0.000000584 9 7 0.000001277 0.000001258 0.000000145 10 6 -0.000002517 0.000002387 0.000001513 11 6 -0.000002650 0.000001071 0.000001293 12 6 -0.000001198 -0.000000377 0.000000170 13 6 -0.000000445 -0.000000003 0.000000267 14 6 0.000000784 -0.000000860 -0.000000571 15 6 0.000001676 -0.000000895 -0.000000855 16 6 0.000000396 -0.000001621 -0.000000629 17 6 0.000000101 -0.000002619 -0.000001108 18 6 0.000000459 -0.000001504 -0.000000856 19 6 0.000001093 0.000000799 -0.000000042 20 6 0.000000529 -0.000000895 -0.000000479 21 6 0.000000199 -0.000001478 -0.000000570 22 6 0.000000246 -0.000000803 -0.000000497 23 6 0.000001065 0.000000137 -0.000000109 24 6 0.000001249 0.000000801 -0.000000262 25 6 0.000001464 0.000000048 -0.000000299 26 6 0.000000059 0.000000387 0.000000028 27 6 0.000000563 0.000001390 0.000000494 28 6 0.000000441 0.000001893 0.000000628 29 6 0.000000109 0.000001221 0.000000420 30 6 -0.000000376 0.000000091 0.000000195 31 6 -0.000000537 -0.000000252 -0.000000063 32 1 -0.000002798 0.000002905 0.000002016 33 1 -0.000002519 0.000000904 0.000001080 34 1 0.000000494 0.000000616 -0.000000011 35 1 0.000000106 -0.000001768 -0.000000765 36 1 0.000000054 -0.000003328 -0.000001341 37 1 -0.000000264 -0.000002257 -0.000000833 38 1 0.000000024 -0.000001281 -0.000000511 39 1 0.000001882 0.000001554 0.000000116 40 1 0.000001543 0.000000556 -0.000000183 41 1 0.000000826 0.000002043 0.000000618 42 1 0.000000139 0.000001498 0.000000607 43 1 -0.000000850 -0.000000454 0.000000074 44 1 -0.000001916 -0.000000929 0.000000154 45 1 -0.000001552 -0.000000548 0.000000182 46 1 0.000002319 -0.000000181 -0.000000727 47 1 0.000002352 -0.000001617 -0.000001326 48 1 0.000001973 -0.000000658 -0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001253 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 0.000000048 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= 7.28D-12 DEPred=-3.29D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 8.41D-05 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00124 0.00140 0.00257 0.00363 0.00634 Eigenvalues --- 0.00841 0.01005 0.01288 0.01327 0.01621 Eigenvalues --- 0.01748 0.01811 0.01884 0.02091 0.02100 Eigenvalues --- 0.02151 0.02157 0.02187 0.02189 0.02200 Eigenvalues --- 0.02208 0.02212 0.02222 0.02227 0.02234 Eigenvalues --- 0.02244 0.02267 0.02270 0.02281 0.02346 Eigenvalues --- 0.02484 0.02548 0.02756 0.03546 0.04461 Eigenvalues --- 0.04781 0.04975 0.05112 0.05504 0.05547 Eigenvalues --- 0.05667 0.05951 0.06708 0.06951 0.07605 Eigenvalues --- 0.08204 0.08448 0.08647 0.09456 0.12866 Eigenvalues --- 0.14984 0.15559 0.15823 0.15977 0.15980 Eigenvalues --- 0.15999 0.16000 0.16004 0.16004 0.16008 Eigenvalues --- 0.16018 0.16044 0.16282 0.17198 0.17684 Eigenvalues --- 0.19011 0.19446 0.21202 0.21990 0.22092 Eigenvalues --- 0.22556 0.22857 0.23109 0.23500 0.23989 Eigenvalues --- 0.24332 0.24644 0.24850 0.24941 0.24984 Eigenvalues --- 0.25036 0.25397 0.25526 0.25939 0.26960 Eigenvalues --- 0.27997 0.29369 0.30177 0.30575 0.31289 Eigenvalues --- 0.33100 0.33892 0.34165 0.34528 0.34616 Eigenvalues --- 0.34726 0.34730 0.34985 0.35368 0.35431 Eigenvalues --- 0.35488 0.35505 0.35540 0.35563 0.35606 Eigenvalues --- 0.35727 0.35785 0.36122 0.36250 0.37105 Eigenvalues --- 0.38806 0.39367 0.40010 0.42007 0.42553 Eigenvalues --- 0.43054 0.43905 0.45808 0.46028 0.46441 Eigenvalues --- 0.46734 0.46968 0.47418 0.47552 0.47704 Eigenvalues --- 0.48045 0.50041 0.50122 0.51821 0.52482 Eigenvalues --- 0.53049 0.54107 0.54160 0.56138 0.60109 Eigenvalues --- 0.65244 0.67702 1.29656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.74889183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83383 0.16617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 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D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.886225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947458 6.664915 2 9 0 -2.011507 10.803142 2.889738 3 9 0 2.350429 9.529466 -0.057392 4 8 0 1.107022 8.410679 4.442215 5 7 0 1.134173 11.170694 5.057506 6 7 0 2.182713 10.901424 5.860926 7 7 0 2.701755 12.555592 4.412712 8 7 0 -0.483064 7.355952 6.490669 9 7 0 3.712695 4.225002 12.039367 10 6 0 3.095489 11.756029 5.439331 11 6 0 1.462230 12.152973 4.199060 12 6 0 -0.086749 10.392945 5.137920 13 6 0 -0.044995 9.172812 4.182696 14 6 0 -1.330247 8.307957 4.366114 15 6 0 -1.303579 7.079377 3.446958 16 6 0 -1.463252 7.860836 5.798744 17 6 0 -2.194708 7.255929 8.035816 18 6 0 -0.876003 7.013145 7.769667 19 6 0 2.938086 4.698295 11.320499 20 6 0 0.107474 6.424448 8.696818 21 6 0 -0.142992 6.372024 10.074297 22 6 0 0.779604 5.803831 10.938403 23 6 0 1.975771 5.285771 10.427671 24 6 0 2.242409 5.340244 9.055333 25 6 0 1.310178 5.907525 8.199279 26 6 0 0.061077 9.664470 2.744106 27 6 0 1.175289 9.353174 1.965813 28 6 0 1.265836 9.842495 0.671813 29 6 0 0.286637 10.641018 0.103425 30 6 0 -0.829852 10.957619 0.870885 31 6 0 -0.920231 10.467505 2.162851 32 1 0 4.075908 11.808804 5.890978 33 1 0 0.774586 12.537110 3.457940 34 1 0 0.973773 7.975260 5.303785 35 1 0 -2.195502 8.928248 4.118766 36 1 0 -2.751224 7.051417 8.938369 37 1 0 -1.057087 6.792580 10.479343 38 1 0 0.584400 5.766379 12.004038 39 1 0 3.171401 4.937487 8.667882 40 1 0 1.505818 5.947208 7.134015 41 1 0 1.965604 8.736366 2.373613 42 1 0 0.400000 11.002647 -0.911413 43 1 0 -1.629128 11.578431 0.483685 44 1 0 -0.935014 11.038173 4.903691 45 1 0 -0.171306 10.052920 6.171592 46 1 0 -0.415651 6.478942 3.655549 47 1 0 -2.191446 6.465195 3.611187 48 1 0 -1.283119 7.386013 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828285 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660530 4.226025 4.800439 0.000000 5 N 5.455304 3.837918 5.507730 2.827897 0.000000 6 N 5.987595 5.140923 6.077572 3.061643 1.348119 7 N 7.641822 5.254081 5.409500 4.441210 2.188838 8 N 2.555508 5.214015 7.458549 2.799461 4.384252 9 N 9.343828 12.639387 13.278730 9.056828 10.180265 10 C 7.260392 5.787039 5.977178 4.017412 2.082106 11 C 6.584070 3.950090 5.078294 3.766969 1.345147 12 C 4.072504 2.987855 5.803164 2.416294 1.449831 13 C 4.022189 2.863020 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882760 2.440620 3.840137 15 C 3.723263 3.831198 5.624517 2.928123 5.027463 16 C 1.734123 4.173734 7.184902 2.957838 4.272144 17 C 1.716959 6.252871 9.556529 5.014861 5.939458 18 C 2.539534 6.282289 8.832021 4.117939 5.355543 19 C 8.188716 11.525856 12.375055 8.027788 9.185377 20 C 3.984517 7.575303 9.555531 4.800609 6.068406 21 C 4.696665 8.645463 10.901271 6.118741 7.058794 22 C 6.071687 9.877470 11.715603 7.007376 7.969560 23 C 6.755366 10.156781 11.317503 6.807749 8.011197 24 C 6.293535 9.271117 10.030106 5.656636 7.155764 25 C 4.977567 7.949332 9.075969 4.519135 6.132102 26 C 5.240828 2.369258 3.620463 2.355752 2.961767 27 C 6.417439 3.621010 2.346358 2.650570 3.586591 28 C 7.575751 4.072224 1.343901 4.036243 4.584294 29 C 7.801856 3.615424 2.349606 4.946974 5.053889 30 C 6.868947 2.344342 3.607701 4.795080 4.629319 31 C 5.549087 1.353477 4.062834 3.679102 3.618574 32 H 8.065733 6.861152 6.599679 4.739246 3.123406 33 H 6.731983 3.330437 4.887409 4.255202 2.134246 34 H 4.165586 4.768274 5.749170 0.974499 3.208922 35 H 2.834426 2.249353 6.202197 3.358447 4.122685 36 H 2.452827 7.156015 10.634440 6.078573 6.864827 37 H 4.417731 8.636992 11.407213 6.614267 7.305192 38 H 6.771102 10.732110 12.757656 8.027865 8.818344 39 H 7.120634 9.729100 9.893972 5.846450 7.485852 40 H 4.918530 7.346125 8.078507 3.670629 5.633367 41 H 6.582506 4.511691 2.585901 2.263261 3.717595 42 H 8.834313 4.505986 2.589167 5.989951 6.016248 43 H 7.291841 2.556635 4.508647 5.761175 5.359284 44 H 4.094801 2.295666 6.138622 3.359553 2.079124 45 H 3.531321 3.836631 6.740430 2.705886 2.048142 46 H 4.207389 4.672465 5.544622 2.582438 5.136144 47 H 3.481055 4.401210 6.593699 3.918598 5.940817 48 H 4.619229 3.528222 4.881585 3.307313 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480325 6.441834 0.000000 9 N 9.224347 11.339603 7.628584 0.000000 10 C 1.319565 1.359512 5.768191 10.032835 0.000000 11 C 2.201651 1.320671 5.661011 11.374872 2.088868 12 C 2.435517 3.602599 3.348182 10.005461 3.474980 13 C 3.281347 4.363570 2.969785 10.016403 4.256146 14 C 4.615346 5.856758 2.477451 10.048909 5.712104 15 C 5.708723 6.853051 3.164477 10.350843 6.722531 16 C 4.747852 6.427215 1.301705 8.885668 6.006981 17 C 6.097671 8.073949 2.308074 7.753215 7.414770 18 C 5.302617 7.401906 1.381215 6.860045 6.610459 19 C 8.297972 10.464726 6.488041 1.157927 9.188282 20 C 5.691415 7.916740 2.466481 5.385890 6.925692 21 C 6.608847 8.853397 3.731776 4.830893 7.807572 22 C 7.330412 9.584653 4.877064 3.508253 8.428035 23 C 7.241101 9.463460 5.082471 2.596093 8.246305 24 C 6.413620 8.592216 4.250740 3.508555 7.413874 25 C 5.582852 7.776334 2.869322 4.832105 6.708923 26 C 3.968117 4.256290 4.434194 11.372070 4.565797 27 C 4.310903 4.309628 5.216641 11.585035 4.639634 28 C 5.374838 4.839120 6.565107 12.913738 5.453299 29 C 6.067268 5.297957 7.223641 13.977477 6.132275 30 C 5.829169 5.250743 6.683879 13.809339 6.075892 31 C 4.846886 4.747711 5.348166 12.568946 5.340564 32 H 2.099626 2.152036 6.400918 9.769783 1.080737 33 H 3.229959 2.150793 6.133802 12.303028 3.150014 34 H 3.214712 4.975879 1.978537 8.181331 4.337541 35 H 5.108552 6.101406 3.321216 10.943639 6.142867 36 H 6.974019 8.972875 3.350899 7.706300 8.280139 37 H 6.979160 9.173070 4.068958 5.637105 8.202526 38 H 8.164626 10.402155 5.836392 3.487595 9.234547 39 H 6.665212 8.738567 4.893297 3.488200 7.544655 40 H 5.159767 7.246137 2.520736 5.647900 6.256310 41 H 4.110470 4.391620 4.985145 10.808863 4.449003 42 H 7.003776 6.004666 8.298734 14.987765 6.940114 43 H 6.625948 5.928629 7.431463 14.701761 6.849231 44 H 3.264234 3.971109 4.035035 10.905887 4.128823 45 H 2.521483 4.196607 2.733612 9.136786 3.756160 46 H 5.583326 6.871476 2.968433 9.613109 6.584651 47 H 6.623799 7.853585 3.464597 10.531455 7.699787 48 H 6.029636 6.830787 4.169472 11.308887 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550136 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827240 3.914047 2.551042 1.534591 0.000000 16 C 5.435059 2.956861 2.518798 1.506663 2.483359 17 C 7.216295 4.762579 4.810638 3.914175 4.677916 18 C 6.680898 4.355693 4.268618 3.669748 4.344309 19 C 10.414666 8.933250 8.936907 8.922545 9.254941 20 C 7.408183 5.334083 5.287158 4.936562 5.475494 21 C 8.397292 6.367007 6.524184 6.143351 6.765274 22 C 9.284197 7.446888 7.594048 7.342826 7.879621 23 C 9.285352 7.636667 7.628387 7.536964 7.918429 24 C 8.402698 6.804476 6.607828 6.599997 6.859482 25 C 7.418254 5.607345 5.350844 5.237086 5.548831 26 C 3.205115 2.506566 1.523982 2.531170 3.006492 27 C 3.592854 3.568771 2.536965 3.623759 3.675422 28 C 4.221179 4.698787 3.806975 4.768890 4.683818 29 C 4.521311 5.054414 4.348111 5.121329 5.137440 30 C 4.214174 4.367912 3.843128 4.414491 4.679886 31 C 3.558521 3.090516 2.553829 3.112255 3.643528 32 H 3.132467 4.460882 5.181556 6.618735 7.568329 33 H 1.081515 2.856865 3.537724 4.810492 5.840012 34 H 4.348826 2.645264 1.931026 2.509666 3.071929 35 H 4.876915 2.762400 2.165312 1.092982 2.159902 36 H 8.138803 5.719147 5.868596 4.950109 5.679089 37 H 8.632654 6.514214 6.807173 6.304169 7.042546 38 H 10.123085 8.306571 8.554140 8.274260 8.860703 39 H 8.657648 7.268989 6.957016 7.080262 7.202166 40 H 6.864938 5.126914 4.638947 4.612773 4.771678 41 H 3.906257 3.820707 2.739667 3.875078 3.819063 42 H 5.344952 6.099434 5.431046 6.173119 6.106523 43 H 4.867300 5.044425 4.688194 5.085134 5.397079 44 H 2.736067 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178590 2.765463 4.188989 46 H 6.001372 4.198217 2.769875 2.164876 1.091994 47 H 6.785703 4.710402 3.502152 2.169643 1.092016 48 H 5.788076 4.239787 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722142 1.400446 26 C 3.861021 6.236331 5.758811 10.319622 6.777512 27 C 4.886750 7.252602 6.585458 10.596485 7.417822 28 C 6.136800 8.537811 7.935505 11.943775 8.799179 29 C 6.574814 8.974337 8.560635 12.967996 9.573817 30 C 5.854490 8.179338 7.946962 12.750331 9.092494 31 C 4.506585 6.813973 6.585662 11.490558 7.752110 32 H 6.802739 8.040499 7.144875 9.018519 7.253447 33 H 5.688130 7.593716 7.199280 11.311392 8.078089 34 H 2.489412 4.245079 3.229228 7.127263 3.829903 35 H 2.120821 4.259100 4.328716 9.803632 5.703619 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724662 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405809 40 H 3.776281 4.027392 2.685767 4.597589 2.150692 41 H 4.924950 7.180559 6.337320 9.864001 6.984306 42 H 7.639953 10.041081 9.638748 13.993085 10.647233 43 H 6.488288 8.720011 8.631024 13.624694 9.850629 44 H 3.342996 5.069753 4.941473 9.816842 6.063089 45 H 2.571647 3.923345 3.505806 8.053048 4.429480 46 H 2.756880 4.791189 4.174118 8.553930 5.068631 47 H 2.695085 4.494731 4.395861 9.426958 5.581248 48 H 3.437676 5.711744 5.399179 10.229339 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086656 9.048548 7.955421 6.740460 27 C 8.739143 9.657213 9.422716 8.216060 7.123678 28 C 10.121051 11.043102 10.790946 9.565949 8.494040 29 C 10.854823 11.875949 11.752528 10.585836 9.433794 30 C 10.305448 11.423958 11.461830 10.391289 9.153608 31 C 8.942485 10.082143 10.175679 9.154092 7.887117 32 H 8.053438 8.508926 8.218401 7.430824 6.913944 33 H 9.089907 10.064512 10.129260 9.234728 8.168143 34 H 5.155125 6.041666 5.872951 4.756770 3.573875 35 H 6.798193 8.069739 8.394608 7.545762 6.169696 36 H 2.924856 4.245393 5.261180 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326873 9.130279 8.762109 7.500377 6.509248 42 H 11.934124 12.945653 12.796114 11.610052 10.478235 43 H 11.013406 12.183970 12.307548 11.286139 10.016441 44 H 7.009665 8.170435 8.489826 7.732952 6.498103 45 H 5.364783 6.456119 6.741650 6.029204 4.846711 46 H 6.425426 7.411098 7.280398 6.125323 4.893923 47 H 6.780607 7.934270 8.075964 7.110788 5.798530 48 H 7.825696 8.926544 8.915962 7.805391 6.523560 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533519 5.463573 6.245203 7.015559 7.070526 33 H 3.044785 3.538991 3.907017 3.884074 3.429558 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022188 4.969727 5.021709 4.065966 36 H 7.287384 8.326591 9.605355 10.008500 9.167027 37 H 8.326580 9.166261 10.530224 11.147904 10.474811 38 H 10.060582 10.676151 12.062272 12.863723 12.365120 39 H 8.192045 8.270458 9.572221 10.686537 10.632271 40 H 5.930988 6.198400 7.549233 8.540929 8.353824 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990455 4.917538 4.969177 4.034982 45 H 3.457247 4.471190 5.688342 6.113774 5.417533 46 H 3.347475 3.694253 4.800372 5.516673 5.290035 47 H 4.007625 4.731024 5.656755 5.990225 5.435538 48 H 2.667859 3.178200 3.938770 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376474 0.000000 33 H 2.972024 4.165192 0.000000 34 H 4.434412 4.966296 4.925170 0.000000 35 H 2.796646 7.125231 4.720381 3.515219 0.000000 36 H 7.805756 8.861663 8.518173 5.285763 5.201913 37 H 9.093286 8.518406 9.254985 5.684147 6.805440 38 H 11.009699 9.277448 10.904805 7.065703 8.938836 39 H 9.467734 7.466213 9.520635 5.037339 8.088528 40 H 7.143618 6.519879 7.581229 2.783129 5.628330 41 H 3.371841 5.124950 4.127947 3.185737 4.516324 42 H 3.388286 7.773976 4.646088 6.937072 6.028470 43 H 2.134547 7.863798 3.942474 6.556776 4.534100 44 H 2.799658 5.165070 2.694391 3.631113 2.580062 45 H 4.099119 4.604422 3.798661 2.526057 3.094568 46 H 4.288518 7.319746 6.177145 2.624147 3.062930 47 H 4.442089 8.545837 6.759363 3.894072 2.514813 48 H 3.111743 7.776609 5.647101 3.725559 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959721 2.479204 0.000000 41 H 8.257333 8.866670 10.172199 7.450050 5.536446 42 H 11.070710 12.230989 13.937768 11.671749 9.566045 43 H 9.655809 11.097062 13.091913 11.581378 9.260964 44 H 5.955793 7.009127 8.973035 8.261365 6.070415 45 H 4.829084 5.474590 7.277565 6.600970 4.538268 46 H 5.804379 6.861048 8.438312 6.353464 4.009303 47 H 5.388494 6.968896 8.867559 7.527562 5.133068 48 H 6.710695 8.105471 9.918251 8.070910 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966486 4.506676 0.000000 45 H 4.552400 7.169193 6.066689 1.778074 0.000000 46 H 3.522740 6.479687 6.126830 4.755438 4.377613 47 H 4.896006 6.910715 6.020188 4.915417 4.848547 48 H 3.518279 5.183661 4.622089 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928869324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000025 -0.000007 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 3.55D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2581 2509. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2558 453. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000033 -0.000002905 -0.000001085 2 9 -0.000001125 -0.000001299 -0.000000347 3 9 0.000000972 0.000002906 0.000000974 4 8 0.000000488 0.000000871 0.000000271 5 7 -0.000002071 0.000000661 0.000001044 6 7 -0.000002144 0.000001575 0.000001367 7 7 -0.000002924 0.000002470 0.000001828 8 7 0.000000822 -0.000001008 -0.000000703 9 7 0.000001347 0.000001184 0.000000220 10 6 -0.000002651 0.000001950 0.000001391 11 6 -0.000002414 0.000001072 0.000000974 12 6 -0.000001192 -0.000000083 0.000000312 13 6 -0.000000097 -0.000000199 0.000000203 14 6 0.000000476 -0.000001060 -0.000000670 15 6 0.000001716 -0.000001013 -0.000000987 16 6 0.000000313 -0.000001488 -0.000000707 17 6 0.000000121 -0.000002523 -0.000001154 18 6 0.000000282 -0.000001476 -0.000000760 19 6 0.000001091 0.000000797 -0.000000071 20 6 0.000000552 -0.000000882 -0.000000548 21 6 0.000000149 -0.000001446 -0.000000470 22 6 0.000000118 -0.000000761 -0.000000375 23 6 0.000001053 0.000000156 -0.000000154 24 6 0.000001396 0.000000743 -0.000000341 25 6 0.000001458 0.000000095 -0.000000338 26 6 0.000000087 0.000000452 0.000000101 27 6 0.000000402 0.000001488 0.000000576 28 6 0.000000726 0.000001837 0.000000404 29 6 -0.000000089 0.000001204 0.000000599 30 6 -0.000000482 0.000000115 0.000000136 31 6 -0.000000338 -0.000000273 -0.000000145 32 1 -0.000002823 0.000002933 0.000002049 33 1 -0.000002614 0.000000874 0.000001068 34 1 0.000000534 0.000000621 0.000000055 35 1 0.000000145 -0.000001841 -0.000000698 36 1 0.000000046 -0.000003299 -0.000001394 37 1 -0.000000233 -0.000002301 -0.000000850 38 1 0.000000016 -0.000001291 -0.000000529 39 1 0.000001871 0.000001545 0.000000114 40 1 0.000001544 0.000000552 -0.000000170 41 1 0.000000883 0.000002011 0.000000644 42 1 0.000000156 0.000001506 0.000000563 43 1 -0.000000819 -0.000000470 0.000000051 44 1 -0.000001798 -0.000000988 0.000000263 45 1 -0.000001573 -0.000000586 0.000000137 46 1 0.000002288 -0.000000201 -0.000000717 47 1 0.000002355 -0.000001596 -0.000001323 48 1 0.000001946 -0.000000629 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001253 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 0.000000078 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= -2.09D-11 DEPred=-4.89D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 5.63D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00104 0.00179 0.00270 0.00365 0.00673 Eigenvalues --- 0.00888 0.00994 0.01279 0.01316 0.01634 Eigenvalues --- 0.01734 0.01809 0.01886 0.02096 0.02102 Eigenvalues --- 0.02151 0.02157 0.02188 0.02197 0.02200 Eigenvalues --- 0.02210 0.02213 0.02221 0.02225 0.02233 Eigenvalues --- 0.02241 0.02268 0.02268 0.02282 0.02354 Eigenvalues --- 0.02483 0.02502 0.02743 0.03567 0.04430 Eigenvalues --- 0.04819 0.04951 0.05119 0.05503 0.05553 Eigenvalues --- 0.05665 0.05948 0.06699 0.06978 0.07677 Eigenvalues --- 0.08133 0.08429 0.08621 0.09452 0.12858 Eigenvalues --- 0.15315 0.15566 0.15809 0.15971 0.15984 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16016 0.16053 0.16277 0.17179 0.17701 Eigenvalues --- 0.18979 0.19913 0.20730 0.21997 0.22106 Eigenvalues --- 0.22635 0.22861 0.23200 0.23470 0.23949 Eigenvalues --- 0.24112 0.24644 0.24865 0.24937 0.24999 Eigenvalues --- 0.25039 0.25316 0.25588 0.25953 0.26839 Eigenvalues --- 0.28081 0.29373 0.30226 0.30581 0.31213 Eigenvalues --- 0.33186 0.33973 0.34141 0.34542 0.34617 Eigenvalues --- 0.34723 0.34790 0.34990 0.35377 0.35419 Eigenvalues --- 0.35492 0.35506 0.35545 0.35579 0.35605 Eigenvalues --- 0.35717 0.35787 0.36107 0.36261 0.37525 Eigenvalues --- 0.39018 0.39294 0.39977 0.42016 0.42550 Eigenvalues --- 0.42987 0.43902 0.45810 0.46093 0.46434 Eigenvalues --- 0.46754 0.46983 0.47459 0.47593 0.47748 Eigenvalues --- 0.48049 0.49996 0.50395 0.52087 0.52336 Eigenvalues --- 0.53274 0.54042 0.54161 0.56180 0.60200 Eigenvalues --- 0.65026 0.68256 1.29869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.63217876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33335 0.66665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 -0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 0.00000 0.00000 2.07962 A54 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 -0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 -0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 0.00000 0.00000 2.09474 A66 2.10657 -0.00000 -0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A70 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 -0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 0.00000 -0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 -0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 -0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 -0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 -0.00000 0.00000 0.00000 3.14196 D1 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11259 D5 1.23694 -0.00000 0.00000 0.00000 0.00001 1.23695 D6 -0.88287 0.00000 0.00000 0.00000 0.00001 -0.88286 D7 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-0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 0.00000 3.10938 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 3.14030 -0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.836930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947493 6.664927 2 9 0 -2.011512 10.803127 2.889725 3 9 0 2.350447 9.529472 -0.057380 4 8 0 1.107029 8.410693 4.442225 5 7 0 1.134155 11.170713 5.057505 6 7 0 2.182699 10.901450 5.860923 7 7 0 2.701724 12.555622 4.412706 8 7 0 -0.483062 7.355945 6.490667 9 7 0 3.712681 4.224952 12.039353 10 6 0 3.095468 11.756061 5.439323 11 6 0 1.462202 12.152993 4.199058 12 6 0 -0.086760 10.392952 5.137920 13 6 0 -0.044993 9.172816 4.182699 14 6 0 -1.330240 8.307953 4.366115 15 6 0 -1.303559 7.079368 3.446964 16 6 0 -1.463247 7.860839 5.798746 17 6 0 -2.194696 7.255962 8.035828 18 6 0 -0.875997 7.013153 7.769671 19 6 0 2.938076 4.698256 11.320489 20 6 0 0.107477 6.424445 8.696818 21 6 0 -0.142973 6.372050 10.074302 22 6 0 0.779619 5.803847 10.938405 23 6 0 1.975765 5.285745 10.427665 24 6 0 2.242386 5.340188 9.055322 25 6 0 1.310159 5.907481 8.199272 26 6 0 0.061082 9.664471 2.744108 27 6 0 1.175299 9.353179 1.965821 28 6 0 1.265848 9.842497 0.671818 29 6 0 0.286645 10.641010 0.103423 30 6 0 -0.829849 10.957605 0.870877 31 6 0 -0.920230 10.467496 2.162845 32 1 0 4.075888 11.808843 5.890968 33 1 0 0.774553 12.537126 3.457941 34 1 0 0.973778 7.975269 5.303792 35 1 0 -2.195498 8.928236 4.118759 36 1 0 -2.751209 7.051463 8.938386 37 1 0 -1.057051 6.792639 10.479354 38 1 0 0.584428 5.766417 12.004043 39 1 0 3.171362 4.937400 8.667865 40 1 0 1.505786 5.947142 7.134004 41 1 0 1.965617 8.736379 2.373627 42 1 0 0.400011 11.002636 -0.911415 43 1 0 -1.629128 11.578410 0.483671 44 1 0 -0.935032 11.038170 4.903690 45 1 0 -0.171315 10.052927 6.171592 46 1 0 -0.415625 6.478941 3.655561 47 1 0 -2.191421 6.465179 3.611194 48 1 0 -1.283097 7.385999 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828273 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660524 4.226026 4.800438 0.000000 5 N 5.455274 3.837917 5.507731 2.827899 0.000000 6 N 5.987570 5.140923 6.077563 3.061640 1.348120 7 N 7.641792 5.254075 5.409496 4.441211 2.188838 8 N 2.555509 5.214021 7.458547 2.799464 4.384267 9 N 9.343827 12.639401 13.278726 9.056832 10.180303 10 C 7.260365 5.787035 5.977165 4.017409 2.082106 11 C 6.584039 3.950086 5.078297 3.766972 1.345147 12 C 4.072475 2.987858 5.803165 2.416293 1.449831 13 C 4.022178 2.863022 4.882992 1.405468 2.479368 14 C 2.842628 2.978214 5.882760 2.440620 3.840137 15 C 3.723282 3.831201 5.624518 2.928123 5.027464 16 C 1.734122 4.173734 7.184902 2.957838 4.272142 17 C 1.716959 6.252865 9.556526 5.014855 5.939438 18 C 2.539534 6.282290 8.832018 4.117937 5.355544 19 C 8.188715 11.525869 12.375051 8.027792 9.185412 20 C 3.984517 7.575309 9.555527 4.800610 6.068420 21 C 4.696666 8.645462 10.901259 6.118730 7.058786 22 C 6.071688 9.877473 11.715592 7.007368 7.969563 23 C 6.755366 10.156792 11.317499 6.807752 8.011227 24 C 6.293533 9.271135 10.030111 5.656651 7.155818 25 C 4.977565 7.949348 9.075975 4.519152 6.132151 26 C 5.240820 2.369259 3.620463 2.355752 2.961767 27 C 6.417435 3.621010 2.346358 2.650570 3.586591 28 C 7.575747 4.072224 1.343901 4.036242 4.584294 29 C 7.801851 3.615423 2.349607 4.946973 5.053889 30 C 6.868939 2.344342 3.607701 4.795079 4.629318 31 C 5.549078 1.353477 4.062833 3.679102 3.618573 32 H 8.065708 6.861148 6.599661 4.739240 3.123406 33 H 6.731950 3.330432 4.887423 4.255209 2.134246 34 H 4.165580 4.768276 5.749168 0.974499 3.208931 35 H 2.834424 2.249354 6.202197 3.358447 4.122685 36 H 2.452827 7.156007 10.634436 6.078567 6.864802 37 H 4.417733 8.636983 11.407193 6.614247 7.305159 38 H 6.771103 10.732109 12.757639 8.027852 8.818333 39 H 7.120633 9.729124 9.893985 5.846476 7.485927 40 H 4.918527 7.346148 8.078524 3.670663 5.633440 41 H 6.582502 4.511691 2.585901 2.263259 3.717596 42 H 8.834309 4.505986 2.589167 5.989950 6.016247 43 H 7.291833 2.556634 4.508647 5.761175 5.359283 44 H 4.094764 2.295672 6.138628 3.359553 2.079124 45 H 3.531289 3.836637 6.740429 2.705883 2.048142 46 H 4.207408 4.672467 5.544622 2.582437 5.136145 47 H 3.481084 4.401214 6.593701 3.918598 5.940818 48 H 4.619245 3.528225 4.881588 3.307314 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480342 6.441849 0.000000 9 N 9.224395 11.339657 7.628583 0.000000 10 C 1.319565 1.359512 5.768208 10.032893 0.000000 11 C 2.201651 1.320671 5.661024 11.374916 2.088868 12 C 2.435517 3.602599 3.348192 10.005485 3.474979 13 C 3.281344 4.363569 2.969788 10.016411 4.256143 14 C 4.615346 5.856756 2.477449 10.048907 5.712102 15 C 5.708721 6.853051 3.164465 10.350821 6.722528 16 C 4.747852 6.427213 1.301705 8.885667 6.006980 17 C 6.097654 8.073929 2.308075 7.753214 7.414753 18 C 5.302621 7.401909 1.381215 6.860044 6.610463 19 C 8.298017 10.464776 6.488041 1.157927 9.188335 20 C 5.691434 7.916758 2.466481 5.385889 6.925712 21 C 6.608841 8.853390 3.731775 4.830893 7.807566 22 C 7.330418 9.584660 4.877063 3.508254 8.428043 23 C 7.241139 9.463501 5.082470 2.596093 8.246349 24 C 6.413687 8.592285 4.250740 3.508555 7.413948 25 C 5.582914 7.776394 2.869323 4.832105 6.708988 26 C 3.968112 4.256286 4.434196 11.372076 4.565790 27 C 4.310895 4.309624 5.216641 11.585037 4.639624 28 C 5.374831 4.839115 6.565107 12.913739 5.453287 29 C 6.067261 5.297949 7.223641 13.977480 6.132263 30 C 5.829164 5.250736 6.683881 13.809347 6.075883 31 C 4.846882 4.747705 5.348170 12.568955 5.340556 32 H 2.099626 2.152036 6.400935 9.769850 1.080737 33 H 3.229959 2.150793 6.133813 12.303067 3.150014 34 H 3.214719 4.975888 1.978540 8.181335 4.337548 35 H 5.108553 6.101403 3.321217 10.943640 6.142866 36 H 6.973997 8.972849 3.350899 7.706298 8.280115 37 H 6.979127 9.173035 4.068955 5.637105 8.202492 38 H 8.164617 10.402146 5.836390 3.487596 9.234539 39 H 6.665304 8.738664 4.893298 3.488200 7.544759 40 H 5.159856 7.246222 2.520739 5.647899 6.256402 41 H 4.110461 4.391619 4.985143 10.808861 4.448993 42 H 7.003769 6.004658 8.298735 14.987768 6.940102 43 H 6.625944 5.928621 7.431466 14.701770 6.849223 44 H 3.264235 3.971110 4.035041 10.905909 4.128825 45 H 2.521485 4.196608 2.733625 9.136811 3.756162 46 H 5.583323 6.871476 2.968419 9.613082 6.584647 47 H 6.623798 7.853584 3.464581 10.531424 7.699784 48 H 6.029635 6.830787 4.169462 11.308866 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754994 2.547381 1.559964 0.000000 15 C 5.827242 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956857 2.518796 1.506663 2.483360 17 C 7.216274 4.762559 4.810629 3.914175 4.677925 18 C 6.680898 4.355691 4.268616 3.669746 4.344305 19 C 10.414705 8.933272 8.936914 8.922542 9.254920 20 C 7.408197 5.334091 5.287160 4.936560 5.475483 21 C 8.397283 6.366998 6.524176 6.143347 6.765269 22 C 9.284200 7.446887 7.594044 7.342823 7.879611 23 C 9.285385 7.636685 7.628393 7.536962 7.918411 24 C 8.402755 6.804511 6.607843 6.599996 6.859457 25 C 7.418304 5.607379 5.350860 5.237085 5.548808 26 C 3.205115 2.506568 1.523982 2.531170 3.006494 27 C 3.592856 3.568772 2.536965 3.623760 3.675424 28 C 4.221181 4.698789 3.806975 4.768891 4.683820 29 C 4.521311 5.054417 4.348111 5.121329 5.137442 30 C 4.214171 4.367914 3.843129 4.414492 4.679888 31 C 3.558518 3.090519 2.553830 3.112255 3.643531 32 H 3.132467 4.460881 5.181552 6.618733 7.568325 33 H 1.081515 2.856865 3.537727 4.810493 5.840017 34 H 4.348835 2.645268 1.931026 2.509664 3.071923 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138776 5.719124 5.868586 4.950110 5.679100 37 H 8.632621 6.514187 6.807155 6.304165 7.042548 38 H 10.123074 8.306561 8.554131 8.274256 8.860696 39 H 8.657728 7.269038 6.957040 7.080262 7.202135 40 H 6.865012 5.126966 4.638975 4.612774 4.771647 41 H 3.906261 3.820707 2.739666 3.875078 3.819064 42 H 5.344952 6.099436 5.431047 6.173120 6.106525 43 H 4.867296 5.044427 4.688195 5.085135 5.397081 44 H 2.736067 1.091209 2.188960 2.810563 4.234381 45 H 3.312031 1.091442 2.178589 2.765464 4.188989 46 H 6.001373 4.198216 2.769874 2.164876 1.091994 47 H 6.785703 4.710402 3.502152 2.169643 1.092016 48 H 5.788079 4.239790 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939357 3.765106 2.455004 2.421152 25 C 4.155708 3.758873 2.487236 3.722141 1.400446 26 C 3.861020 6.236325 5.758810 10.319627 6.777513 27 C 4.886749 7.252598 6.585455 10.596486 7.417820 28 C 6.136800 8.537808 7.935502 11.943775 8.799178 29 C 6.574814 8.974333 8.560633 12.967999 9.573817 30 C 5.854490 8.179333 7.946961 12.750338 9.092496 31 C 4.506585 6.813967 6.585662 11.490566 7.752113 32 H 6.802739 8.040483 7.144881 9.018580 7.253470 33 H 5.688126 7.593694 7.199278 11.311427 8.078100 34 H 2.489411 4.245074 3.229225 7.127266 3.829904 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601512 2.936595 37 H 4.818105 2.734908 2.724663 4.588571 2.160815 38 H 6.861872 5.068432 4.649419 2.673550 3.405616 39 H 6.185301 5.879607 4.636445 2.673579 3.405810 40 H 3.776282 4.027389 2.685766 4.597589 2.150692 41 H 4.924949 7.180554 6.337316 9.863998 6.984302 42 H 7.639953 10.041077 9.638746 13.993086 10.647232 43 H 6.488287 8.720006 8.631024 13.624702 9.850631 44 H 3.342988 5.069728 4.941467 9.816862 6.063094 45 H 2.571644 3.923322 3.505803 8.053071 4.429488 46 H 2.756881 4.791199 4.174113 8.553904 5.068617 47 H 2.695086 4.494745 4.395855 9.426928 5.581233 48 H 3.437677 5.711751 5.399176 10.229319 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038247 9.086651 9.048552 7.955434 6.740473 27 C 8.739132 9.657204 9.422716 8.216070 7.123688 28 C 10.121041 11.043094 10.790946 9.565958 8.494049 29 C 10.854815 11.875943 11.752530 10.585846 9.433803 30 C 10.305442 11.423955 11.461835 10.391302 9.153620 31 C 8.942480 10.082141 10.175686 9.154107 7.887130 32 H 8.053433 8.508936 8.218451 7.430906 6.914014 33 H 9.089898 10.064513 10.129289 9.234778 8.168187 34 H 5.155115 6.041659 5.872954 4.756784 3.573892 35 H 6.798193 8.069740 8.394609 7.545764 6.169698 36 H 2.924859 4.245394 5.261178 5.279974 4.283654 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326860 9.130267 8.762106 7.500385 6.509257 42 H 11.934116 12.945646 12.796116 11.610061 10.478244 43 H 11.013402 12.183970 12.307555 11.286153 10.016453 44 H 7.009655 8.170432 8.489843 7.732983 6.498131 45 H 5.364773 6.456118 6.741671 6.029241 4.846748 46 H 6.425418 7.411085 7.280374 6.125292 4.893895 47 H 6.780602 7.934258 8.075938 7.110751 5.798495 48 H 7.825691 8.926534 8.915945 7.805369 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463559 6.245188 7.015545 7.070515 33 H 3.044791 3.539002 3.907029 3.884083 3.429562 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021709 4.065966 36 H 7.287377 8.326586 9.605350 10.008495 9.167021 37 H 8.326564 9.166242 10.530206 11.147888 10.474798 38 H 10.060573 10.676137 12.062259 12.863712 12.365113 39 H 8.192066 8.270476 9.572238 10.686554 10.632290 40 H 5.931011 6.198422 7.549252 8.540947 8.353844 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917545 4.969184 4.034989 45 H 3.457247 4.471189 5.688342 6.113776 5.417536 46 H 3.347476 3.694253 4.800373 5.516674 5.290036 47 H 4.007627 4.731026 5.656758 5.990229 5.435542 48 H 2.667863 3.178203 3.938773 4.281110 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966301 4.925180 0.000000 35 H 2.796647 7.125230 4.720379 3.515218 0.000000 36 H 7.805749 8.861641 8.518144 5.285757 5.201912 37 H 9.093273 8.518371 9.254952 5.684129 6.805439 38 H 11.009693 9.277440 10.904793 7.065691 8.938836 39 H 9.467755 7.466329 9.520707 5.037362 8.088531 40 H 7.143639 6.519977 7.581295 2.783165 5.628332 41 H 3.371841 5.124936 4.127960 3.185734 4.516323 42 H 3.388286 7.773960 4.646097 6.937071 6.028471 43 H 2.134547 7.863788 3.942474 6.556776 4.534100 44 H 2.799665 5.165072 2.694390 3.631116 2.580061 45 H 4.099122 4.604424 3.798660 2.526060 3.094571 46 H 4.288519 7.319740 6.177150 2.624139 3.062930 47 H 4.442092 8.545834 6.759366 3.894065 2.514814 48 H 3.111747 7.776604 5.647109 3.725555 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304722 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294386 4.960129 4.302276 0.000000 40 H 4.753664 4.298181 4.959722 2.479204 0.000000 41 H 8.257327 8.866649 10.172182 7.450068 5.536468 42 H 11.070706 12.230974 13.937757 11.671765 9.566062 43 H 9.655802 11.097051 13.091909 11.581397 9.260983 44 H 5.955763 7.009098 8.973024 8.261410 6.070458 45 H 4.829056 5.474560 7.277554 6.601022 4.538322 46 H 5.804392 6.861048 8.438302 6.353426 4.009264 47 H 5.388512 6.968905 8.867554 7.527514 5.133020 48 H 6.710705 8.105471 9.918244 8.070882 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552397 7.169195 6.066693 1.778073 0.000000 46 H 3.522740 6.479687 6.126831 4.755437 4.377610 47 H 4.896007 6.910718 6.020192 4.915416 4.848546 48 H 3.518281 5.183665 4.622092 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926981526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000009 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 3.77D-15 for 3551. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3071 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3551. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2942 2766. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000013 -0.000002967 -0.000001232 2 9 -0.000000931 -0.000001347 -0.000000280 3 9 0.000001085 0.000002880 0.000000867 4 8 0.000000460 0.000000767 0.000000225 5 7 -0.000001854 0.000000746 0.000000829 6 7 -0.000002108 0.000001349 0.000001092 7 7 -0.000002802 0.000002153 0.000001714 8 7 0.000000551 -0.000000883 -0.000000526 9 7 0.000001281 0.000001268 0.000000162 10 6 -0.000002682 0.000002298 0.000001673 11 6 -0.000002633 0.000001200 0.000001308 12 6 -0.000001457 -0.000000308 0.000000322 13 6 -0.000000175 0.000000096 -0.000000029 14 6 0.000000485 -0.000001175 -0.000000641 15 6 0.000001883 -0.000000816 -0.000000854 16 6 0.000000593 -0.000001546 -0.000000738 17 6 0.000000149 -0.000002644 -0.000001140 18 6 0.000000498 -0.000001509 -0.000000749 19 6 0.000001191 0.000000721 0.000000038 20 6 0.000000640 -0.000000935 -0.000000598 21 6 0.000000185 -0.000001444 -0.000000688 22 6 0.000000335 -0.000000894 -0.000000451 23 6 0.000000968 0.000000211 -0.000000259 24 6 0.000001435 0.000000725 -0.000000029 25 6 0.000001094 0.000000235 -0.000000269 26 6 -0.000000044 0.000000428 0.000000196 27 6 0.000000541 0.000001487 0.000000414 28 6 0.000000474 0.000001843 0.000000716 29 6 0.000000071 0.000001187 0.000000450 30 6 -0.000000413 0.000000107 0.000000135 31 6 -0.000000527 -0.000000267 0.000000125 32 1 -0.000002821 0.000002940 0.000001991 33 1 -0.000002603 0.000000807 0.000001027 34 1 0.000000506 0.000000567 0.000000117 35 1 0.000000117 -0.000001739 -0.000000764 36 1 0.000000019 -0.000003294 -0.000001376 37 1 -0.000000282 -0.000002313 -0.000000864 38 1 0.000000041 -0.000001312 -0.000000541 39 1 0.000001838 0.000001595 0.000000138 40 1 0.000001539 0.000000585 -0.000000190 41 1 0.000000863 0.000002022 0.000000581 42 1 0.000000120 0.000001512 0.000000586 43 1 -0.000000802 -0.000000454 0.000000036 44 1 -0.000001849 -0.000000885 0.000000108 45 1 -0.000001480 -0.000000558 0.000000193 46 1 0.000002262 -0.000000207 -0.000000720 47 1 0.000002278 -0.000001629 -0.000001316 48 1 0.000001945 -0.000000601 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000042 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 2.91D-11 DEPred=-1.84D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00221 0.00252 0.00351 0.00700 Eigenvalues --- 0.00860 0.00994 0.01323 0.01362 0.01641 Eigenvalues --- 0.01759 0.01811 0.01881 0.02089 0.02101 Eigenvalues --- 0.02151 0.02157 0.02188 0.02195 0.02204 Eigenvalues --- 0.02210 0.02213 0.02222 0.02227 0.02233 Eigenvalues --- 0.02243 0.02264 0.02270 0.02280 0.02359 Eigenvalues --- 0.02489 0.02507 0.02742 0.03524 0.04448 Eigenvalues --- 0.04788 0.04929 0.05157 0.05465 0.05573 Eigenvalues --- 0.05661 0.05958 0.06703 0.06995 0.07477 Eigenvalues --- 0.07630 0.08494 0.08608 0.09451 0.12743 Eigenvalues --- 0.15250 0.15557 0.15755 0.15975 0.15985 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16015 0.16056 0.16250 0.16827 0.17713 Eigenvalues --- 0.18852 0.19767 0.20953 0.21992 0.22015 Eigenvalues --- 0.22582 0.22929 0.23134 0.23529 0.24046 Eigenvalues --- 0.24287 0.24654 0.24850 0.24918 0.24974 Eigenvalues --- 0.25049 0.25247 0.25502 0.25946 0.26755 Eigenvalues --- 0.27918 0.29373 0.30266 0.30656 0.31254 Eigenvalues --- 0.33224 0.34020 0.34447 0.34558 0.34628 Eigenvalues --- 0.34718 0.34918 0.34925 0.35363 0.35423 Eigenvalues --- 0.35493 0.35509 0.35544 0.35578 0.35612 Eigenvalues --- 0.35698 0.35784 0.36097 0.36420 0.37336 Eigenvalues --- 0.38837 0.39363 0.39973 0.42041 0.42555 Eigenvalues --- 0.43021 0.43876 0.45811 0.46033 0.46506 Eigenvalues --- 0.46864 0.46977 0.47509 0.47518 0.47749 Eigenvalues --- 0.48051 0.49896 0.50104 0.51565 0.52480 Eigenvalues --- 0.53109 0.53808 0.54140 0.56101 0.60186 Eigenvalues --- 0.65066 0.68098 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.27722002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55172 0.44828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.706572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947496 6.664931 2 9 0 -2.011512 10.803131 2.889725 3 9 0 2.350439 9.529461 -0.057385 4 8 0 1.107024 8.410690 4.442223 5 7 0 1.134165 11.170707 5.057501 6 7 0 2.182703 10.901444 5.860927 7 7 0 2.701747 12.555602 4.412701 8 7 0 -0.483064 7.355952 6.490671 9 7 0 3.712687 4.224962 12.039353 10 6 0 3.095479 11.756046 5.439327 11 6 0 1.462224 12.152978 4.199048 12 6 0 -0.086755 10.392955 5.137917 13 6 0 -0.044996 9.172817 4.182698 14 6 0 -1.330245 8.307959 4.366118 15 6 0 -1.303573 7.079374 3.446968 16 6 0 -1.463249 7.860846 5.798750 17 6 0 -2.194698 7.255963 8.035830 18 6 0 -0.875999 7.013157 7.769674 19 6 0 2.938080 4.698263 11.320489 20 6 0 0.107476 6.424449 8.696820 21 6 0 -0.142996 6.372005 10.074298 22 6 0 0.779598 5.803803 10.938400 23 6 0 1.975768 5.285751 10.427666 24 6 0 2.242411 5.340243 9.055329 25 6 0 1.310182 5.907534 8.199280 26 6 0 0.061078 9.664469 2.744106 27 6 0 1.175293 9.353174 1.965818 28 6 0 1.265842 9.842489 0.671814 29 6 0 0.286640 10.641004 0.103420 30 6 0 -0.829852 10.957603 0.870875 31 6 0 -0.920233 10.467496 2.162843 32 1 0 4.075897 11.808827 5.890977 33 1 0 0.774581 12.537109 3.457924 34 1 0 0.973775 7.975270 5.303792 35 1 0 -2.195502 8.928245 4.118766 36 1 0 -2.751213 7.051464 8.938388 37 1 0 -1.057093 6.792553 10.479347 38 1 0 0.584389 5.766334 12.004034 39 1 0 3.171405 4.937493 8.667876 40 1 0 1.505827 5.947231 7.134017 41 1 0 1.965610 8.736372 2.373623 42 1 0 0.400005 11.002628 -0.911419 43 1 0 -1.629130 11.578410 0.483669 44 1 0 -0.935022 11.038179 4.903686 45 1 0 -0.171311 10.052932 6.171590 46 1 0 -0.415641 6.478944 3.655561 47 1 0 -2.191437 6.465189 3.611201 48 1 0 -1.283115 7.386006 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828277 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660525 4.226026 4.800437 0.000000 5 N 5.455282 3.837923 5.507728 2.827896 0.000000 6 N 5.987572 5.140929 6.077573 3.061644 1.348119 7 N 7.641800 5.254086 5.409494 4.441206 2.188838 8 N 2.555509 5.214021 7.458547 2.799463 4.384262 9 N 9.343829 12.639401 13.278724 9.056831 10.180295 10 C 7.260368 5.787044 5.977174 4.017409 2.082106 11 C 6.584050 3.950096 5.078287 3.766964 1.345147 12 C 4.072483 2.987860 5.803163 2.416293 1.449831 13 C 4.022181 2.863022 4.882991 1.405468 2.479368 14 C 2.842627 2.978212 5.882762 2.440620 3.840137 15 C 3.723277 3.831196 5.624519 2.928124 5.027463 16 C 1.734123 4.173735 7.184902 2.957837 4.272141 17 C 1.716959 6.252868 9.556527 5.014856 5.939444 18 C 2.539534 6.282293 8.832018 4.117938 5.355545 19 C 8.188717 11.525870 12.375048 8.027791 9.185404 20 C 3.984518 7.575311 9.555527 4.800610 6.068418 21 C 4.696665 8.645480 10.901273 6.118746 7.058819 22 C 6.071687 9.877488 11.715604 7.007382 7.969589 23 C 6.755367 10.156793 11.317497 6.807752 8.011221 24 C 6.293536 9.271121 10.030094 5.656634 7.155777 25 C 4.977568 7.949333 9.075957 4.519131 6.132107 26 C 5.240822 2.369259 3.620463 2.355752 2.961768 27 C 6.417436 3.621010 2.346358 2.650569 3.586590 28 C 7.575749 4.072224 1.343901 4.036242 4.584294 29 C 7.801853 3.615423 2.349607 4.946973 5.053891 30 C 6.868943 2.344342 3.607701 4.795079 4.629322 31 C 5.549081 1.353477 4.062834 3.679102 3.618577 32 H 8.065709 6.861158 6.599676 4.739243 3.123405 33 H 6.731964 3.330442 4.887400 4.255196 2.134246 34 H 4.165581 4.768276 5.749168 0.974499 3.208925 35 H 2.834423 2.249354 6.202200 3.358447 4.122686 36 H 2.452826 7.156011 10.634437 6.078568 6.864809 37 H 4.417730 8.637015 11.407220 6.614276 7.305221 38 H 6.771101 10.732132 12.757660 8.027873 8.818379 39 H 7.120636 9.729100 9.893955 5.846445 7.485860 40 H 4.918532 7.346118 8.078490 3.670617 5.633360 41 H 6.582503 4.511691 2.585901 2.263259 3.717592 42 H 8.834312 4.505986 2.589168 5.989950 6.016249 43 H 7.291837 2.556634 4.508647 5.761175 5.359288 44 H 4.094778 2.295674 6.138625 3.359553 2.079125 45 H 3.531297 3.836637 6.740429 2.705885 2.048142 46 H 4.207404 4.672462 5.544621 2.582439 5.136144 47 H 3.481076 4.401210 6.593703 3.918599 5.940818 48 H 4.619240 3.528218 4.881591 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480335 6.441842 0.000000 9 N 9.224382 11.339638 7.628584 0.000000 10 C 1.319565 1.359512 5.768199 10.032873 0.000000 11 C 2.201651 1.320671 5.661019 11.374903 2.088868 12 C 2.435517 3.602599 3.348192 10.005484 3.474979 13 C 3.281348 4.363569 2.969788 10.016411 4.256145 14 C 4.615347 5.856757 2.477450 10.048908 5.712103 15 C 5.708725 6.853050 3.164469 10.350827 6.722531 16 C 4.747849 6.427212 1.301705 8.885668 6.006977 17 C 6.097654 8.073934 2.308074 7.753216 7.414753 18 C 5.302617 7.401907 1.381215 6.860045 6.610458 19 C 8.298004 10.464758 6.488041 1.157927 9.188316 20 C 5.691427 7.916751 2.466481 5.385890 6.925703 21 C 6.608872 8.853423 3.731780 4.830893 7.807597 22 C 7.330443 9.584686 4.877067 3.508253 8.428068 23 C 7.241128 9.463486 5.082471 2.596093 8.246332 24 C 6.413637 8.592229 4.250737 3.508556 7.413888 25 C 5.582860 7.776338 2.869318 4.832105 6.708929 26 C 3.968120 4.256289 4.434196 11.372076 4.565797 27 C 4.310904 4.309623 5.216641 11.585035 4.639631 28 C 5.374841 4.839116 6.565107 12.913737 5.453297 29 C 6.067271 5.297956 7.223641 13.977479 6.132275 30 C 5.829174 5.250746 6.683881 13.809346 6.075894 31 C 4.846890 4.747713 5.348170 12.568955 5.340566 32 H 2.099626 2.152036 6.400925 9.769824 1.080737 33 H 3.229959 2.150793 6.133809 12.303056 3.150014 34 H 3.214716 4.975879 1.978539 8.181335 4.337542 35 H 5.108553 6.101406 3.321217 10.943640 6.142867 36 H 6.973997 8.972856 3.350899 7.706302 8.280117 37 H 6.979189 9.173102 4.068964 5.637104 8.202557 38 H 8.164663 10.402196 5.836395 3.487595 9.234587 39 H 6.665224 8.738574 4.893292 3.488201 7.544665 40 H 5.159762 7.246126 2.520729 5.647900 6.256301 41 H 4.110469 4.391612 4.985143 10.808859 4.448997 42 H 7.003779 6.004665 8.298735 14.987766 6.940115 43 H 6.625953 5.928633 7.431467 14.701770 6.849236 44 H 3.264233 3.971112 4.035044 10.905909 4.128824 45 H 2.521481 4.196607 2.733624 9.136811 3.756159 46 H 5.583327 6.871473 2.968424 9.613090 6.584649 47 H 6.623800 7.853584 3.464585 10.531431 7.699786 48 H 6.029640 6.830788 4.169465 11.308873 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339661 1.550137 0.000000 14 C 4.754994 2.547381 1.559965 0.000000 15 C 5.827239 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956858 2.518797 1.506663 2.483360 17 C 7.216283 4.762567 4.810632 3.914174 4.677921 18 C 6.680899 4.355695 4.268618 3.669747 4.344306 19 C 10.414694 8.933271 8.936914 8.922543 9.254926 20 C 7.408194 5.334093 5.287161 4.936561 5.475485 21 C 8.397317 6.367028 6.524194 6.143354 6.765266 22 C 9.284227 7.446911 7.594059 7.342828 7.879610 23 C 9.285376 7.636685 7.628393 7.536963 7.918416 24 C 8.402709 6.804486 6.607828 6.599993 6.859468 25 C 7.418257 5.607349 5.350842 5.237081 5.548819 26 C 3.205112 2.506567 1.523982 2.531171 3.006493 27 C 3.592848 3.568771 2.536965 3.623761 3.675425 28 C 4.221174 4.698788 3.806975 4.768892 4.683820 29 C 4.521309 5.054416 4.348111 5.121330 5.137441 30 C 4.214175 4.367915 3.843129 4.414492 4.679886 31 C 3.558522 3.090519 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181556 6.618734 7.568329 33 H 1.081515 2.856865 3.537720 4.810491 5.840010 34 H 4.348826 2.645266 1.931026 2.509665 3.071927 35 H 4.876915 2.762401 2.165313 1.092981 2.159902 36 H 8.138786 5.719132 5.868589 4.950109 5.679096 37 H 8.632686 6.514240 6.807187 6.304176 7.042541 38 H 10.123122 8.306600 8.554154 8.274263 8.860692 39 H 8.657653 7.268994 6.957013 7.080255 7.202150 40 H 6.864928 5.126908 4.638937 4.612765 4.771667 41 H 3.906248 3.820706 2.739666 3.875079 3.819066 42 H 5.344950 6.099435 5.431046 6.173120 6.106524 43 H 4.867303 5.044428 4.688195 5.085135 5.397078 44 H 2.736070 1.091209 2.188960 2.810566 4.234382 45 H 3.312031 1.091442 2.178589 2.765463 4.188989 46 H 6.001368 4.198217 2.769874 2.164876 1.091994 47 H 6.785702 4.710403 3.502152 2.169643 1.092016 48 H 5.788076 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939362 3.765106 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722142 1.400446 26 C 3.861021 6.236327 5.758811 10.319627 6.777514 27 C 4.886749 7.252599 6.585456 10.596485 7.417820 28 C 6.136800 8.537809 7.935503 11.943773 8.799178 29 C 6.574814 8.974335 8.560635 12.967997 9.573817 30 C 5.854490 8.179336 7.946963 12.750338 9.092497 31 C 4.506585 6.813970 6.585664 11.490566 7.752114 32 H 6.802734 8.040481 7.144874 9.018556 7.253457 33 H 5.688127 7.593705 7.199282 11.311418 8.078099 34 H 2.489410 4.245074 3.229226 7.127266 3.829904 35 H 2.120821 4.259098 4.328716 9.803634 5.703620 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818112 2.734899 2.724663 4.588571 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185297 5.879613 4.636445 2.673580 3.405810 40 H 3.776277 4.027397 2.685768 4.597589 2.150692 41 H 4.924948 7.180555 6.337316 9.863997 6.984302 42 H 7.639953 10.041079 9.638747 13.993085 10.647233 43 H 6.488289 8.720009 8.631026 13.624702 9.850633 44 H 3.342994 5.069740 4.941475 9.816864 6.063099 45 H 2.571644 3.923331 3.505808 8.053071 4.429492 46 H 2.756882 4.791197 4.174116 8.553912 5.068621 47 H 2.695086 4.494739 4.395855 9.426934 5.581235 48 H 3.437677 5.711748 5.399177 10.229325 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038263 9.086665 9.048552 7.955419 6.740456 27 C 8.739148 9.657218 9.422715 8.216053 7.123670 28 C 10.121056 11.043107 10.790945 9.565941 8.494031 29 C 10.854831 11.875956 11.752529 10.585830 9.433786 30 C 10.305459 11.423969 11.461835 10.391287 9.153604 31 C 8.942497 10.082156 10.175686 9.154092 7.887114 32 H 8.053462 8.508959 8.218430 7.430840 6.913949 33 H 9.089932 10.064540 10.129281 9.234737 8.168145 34 H 5.155130 6.041671 5.872954 4.756768 3.573871 35 H 6.798199 8.069744 8.394609 7.545759 6.169693 36 H 2.924851 4.245390 5.261182 5.279984 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130279 8.762105 7.500367 6.509238 42 H 11.934132 12.945660 12.796115 11.610045 10.478227 43 H 11.013420 12.183984 12.307555 11.286138 10.016438 44 H 7.009686 8.170458 8.489845 7.732961 6.498107 45 H 5.364807 6.456145 6.741672 6.029216 4.846717 46 H 6.425415 7.411084 7.280381 6.125307 4.893910 47 H 6.780591 7.934250 8.075943 7.110769 5.798515 48 H 7.825690 8.926535 8.915950 7.805379 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533519 5.463571 6.245202 7.015561 7.070529 33 H 3.044780 3.538982 3.907009 3.884070 3.429558 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065968 36 H 7.287379 8.326587 9.605351 10.008497 9.167023 37 H 8.326594 9.166271 10.530234 11.147918 10.474829 38 H 10.060595 10.676159 12.062280 12.863735 12.365136 39 H 8.192038 8.270447 9.572208 10.686525 10.632263 40 H 5.930976 6.198385 7.549217 8.540914 8.353812 41 H 2.150783 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969182 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347474 3.694252 4.800371 5.516670 5.290032 47 H 4.007627 4.731027 5.656759 5.990228 5.435540 48 H 2.667862 3.178205 3.938775 4.281109 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376477 0.000000 33 H 2.972024 4.165193 0.000000 34 H 4.434412 4.966297 4.925168 0.000000 35 H 2.796648 7.125231 4.720382 3.515218 0.000000 36 H 7.805752 8.861638 8.518158 5.285758 5.201910 37 H 9.093304 8.518435 9.255017 5.684155 6.805450 38 H 11.009716 9.277489 10.904841 7.065710 8.938843 39 H 9.467729 7.466224 9.520638 5.037334 8.088523 40 H 7.143607 6.519870 7.581218 2.783118 5.628322 41 H 3.371841 5.124946 4.127937 3.185734 4.516325 42 H 3.388286 7.773978 4.646084 6.937071 6.028473 43 H 2.134547 7.863803 3.942476 6.556776 4.534102 44 H 2.799664 5.165070 2.694395 3.631115 2.580063 45 H 4.099122 4.604420 3.798662 2.526059 3.094568 46 H 4.288516 7.319744 6.177140 2.624145 3.062930 47 H 4.442090 8.545836 6.759362 3.894069 2.514814 48 H 3.111742 7.776612 5.647099 3.725559 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294399 4.960129 4.302276 0.000000 40 H 4.753679 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866675 10.172202 7.450036 5.536430 42 H 11.070708 12.231003 13.937780 11.671736 9.566030 43 H 9.655806 11.097083 13.091933 11.581371 9.260953 44 H 5.955775 7.009154 8.973064 8.261370 6.070409 45 H 4.829065 5.474619 7.277596 6.600978 4.538263 46 H 5.804389 6.861041 8.438298 6.353446 4.009291 47 H 5.388505 6.968883 8.867539 7.527542 5.133056 48 H 6.710701 8.105468 9.918242 8.070895 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966491 4.506683 0.000000 45 H 4.552397 7.169194 6.066693 1.778074 0.000000 46 H 3.522741 6.479684 6.126827 4.755439 4.377613 47 H 4.896010 6.910718 6.020190 4.915418 4.848546 48 H 3.518286 5.183663 4.622087 4.442299 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927577906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000027 -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 587. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2771 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2262 859. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000236 -0.000003019 -0.000001276 2 9 -0.000000994 -0.000001295 -0.000000209 3 9 0.000001057 0.000002891 0.000000875 4 8 0.000000515 0.000000726 0.000000319 5 7 -0.000002263 0.000000864 0.000000813 6 7 -0.000001719 0.000001195 0.000001169 7 7 -0.000003024 0.000001947 0.000001694 8 7 0.000000698 -0.000000908 -0.000000603 9 7 0.000001279 0.000001227 0.000000148 10 6 -0.000002624 0.000002461 0.000001729 11 6 -0.000002547 0.000001347 0.000001227 12 6 -0.000001404 -0.000000479 0.000000168 13 6 -0.000000213 0.000000050 0.000000133 14 6 0.000000749 -0.000000980 -0.000000542 15 6 0.000001790 -0.000000876 -0.000000835 16 6 0.000000138 -0.000001495 -0.000000812 17 6 0.000000120 -0.000002623 -0.000001174 18 6 0.000000286 -0.000001522 -0.000000570 19 6 0.000000917 0.000000947 -0.000000215 20 6 0.000000602 -0.000000904 -0.000000526 21 6 0.000000245 -0.000001439 -0.000000573 22 6 0.000000637 -0.000000940 -0.000000585 23 6 0.000000993 0.000000157 -0.000000049 24 6 0.000001230 0.000000709 0.000000065 25 6 0.000001396 0.000000018 -0.000000257 26 6 -0.000000036 0.000000413 0.000000111 27 6 0.000000596 0.000001417 0.000000469 28 6 0.000000419 0.000001893 0.000000642 29 6 0.000000123 0.000001213 0.000000408 30 6 -0.000000381 0.000000075 0.000000198 31 6 -0.000000492 -0.000000255 -0.000000066 32 1 -0.000002794 0.000002920 0.000002008 33 1 -0.000002541 0.000000844 0.000001106 34 1 0.000000502 0.000000595 0.000000012 35 1 0.000000095 -0.000001736 -0.000000766 36 1 0.000000084 -0.000003312 -0.000001365 37 1 -0.000000283 -0.000002186 -0.000000855 38 1 0.000000054 -0.000001224 -0.000000577 39 1 0.000001793 0.000001533 0.000000116 40 1 0.000001496 0.000000532 -0.000000246 41 1 0.000000832 0.000002050 0.000000597 42 1 0.000000126 0.000001496 0.000000614 43 1 -0.000000830 -0.000000462 0.000000058 44 1 -0.000001912 -0.000000884 0.000000079 45 1 -0.000001501 -0.000000536 0.000000219 46 1 0.000002282 -0.000000178 -0.000000721 47 1 0.000002299 -0.000001632 -0.000001325 48 1 0.000001970 -0.000000634 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 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 0.000000384 RMS 0.000000091 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= -2.32D-11 DEPred=-1.71D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00239 0.00359 0.00471 0.00700 Eigenvalues --- 0.00746 0.00990 0.01261 0.01356 0.01639 Eigenvalues --- 0.01797 0.01820 0.01890 0.02086 0.02100 Eigenvalues --- 0.02151 0.02160 0.02191 0.02193 0.02202 Eigenvalues --- 0.02207 0.02211 0.02220 0.02233 0.02236 Eigenvalues --- 0.02245 0.02266 0.02269 0.02280 0.02357 Eigenvalues --- 0.02489 0.02623 0.02766 0.03550 0.04436 Eigenvalues --- 0.04786 0.04955 0.05104 0.05503 0.05556 Eigenvalues --- 0.05662 0.05927 0.06692 0.06941 0.07599 Eigenvalues --- 0.07811 0.08499 0.08648 0.09387 0.12848 Eigenvalues --- 0.14825 0.15515 0.15733 0.15968 0.15985 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16018 0.16055 0.16215 0.16982 0.17709 Eigenvalues --- 0.18982 0.19845 0.21049 0.22009 0.22077 Eigenvalues --- 0.22695 0.22888 0.23094 0.23495 0.24034 Eigenvalues --- 0.24297 0.24633 0.24871 0.24904 0.24991 Eigenvalues --- 0.25050 0.25193 0.25527 0.25953 0.26784 Eigenvalues --- 0.27840 0.29359 0.30278 0.30420 0.31015 Eigenvalues --- 0.33201 0.33976 0.34340 0.34548 0.34625 Eigenvalues --- 0.34717 0.34838 0.34932 0.35362 0.35425 Eigenvalues --- 0.35493 0.35503 0.35544 0.35579 0.35612 Eigenvalues --- 0.35643 0.35789 0.36087 0.36309 0.37405 Eigenvalues --- 0.38917 0.39359 0.40048 0.42077 0.42557 Eigenvalues --- 0.43008 0.43922 0.45813 0.46073 0.46364 Eigenvalues --- 0.46826 0.46986 0.47363 0.47456 0.47732 Eigenvalues --- 0.48045 0.49769 0.49948 0.50836 0.52483 Eigenvalues --- 0.53001 0.53739 0.54135 0.56142 0.60204 Eigenvalues --- 0.64879 0.68056 1.29849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.90640558D-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= 1.44698308D-03 Quartic linear search produced a step of -0.23521. Iteration 1 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 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 1.90237 -0.00000 -0.00000 0.00000 -0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000015 0.000004 NO Predicted change in Energy=-1.732795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947523 6.664936 2 9 0 -2.011513 10.803124 2.889725 3 9 0 2.350445 9.529474 -0.057384 4 8 0 1.107027 8.410685 4.442219 5 7 0 1.134158 11.170703 5.057504 6 7 0 2.182697 10.901443 5.860928 7 7 0 2.701730 12.555613 4.412712 8 7 0 -0.483066 7.355936 6.490663 9 7 0 3.712684 4.224955 12.039350 10 6 0 3.095468 11.756054 5.439333 11 6 0 1.462210 12.152982 4.199057 12 6 0 -0.086758 10.392945 5.137918 13 6 0 -0.044995 9.172810 4.182695 14 6 0 -1.330243 8.307948 4.366112 15 6 0 -1.303565 7.079362 3.446963 16 6 0 -1.463249 7.860840 5.798745 17 6 0 -2.194690 7.255994 8.035838 18 6 0 -0.875996 7.013161 7.769673 19 6 0 2.938078 4.698258 11.320486 20 6 0 0.107477 6.424450 8.696819 21 6 0 -0.142987 6.372021 10.074298 22 6 0 0.779607 5.803818 10.938401 23 6 0 1.975767 5.285747 10.427663 24 6 0 2.242400 5.340221 9.055325 25 6 0 1.310174 5.907516 8.199275 26 6 0 0.061079 9.664466 2.744104 27 6 0 1.175296 9.353176 1.965816 28 6 0 1.265846 9.842497 0.671815 29 6 0 0.286643 10.641012 0.103422 30 6 0 -0.829851 10.957606 0.870876 31 6 0 -0.920232 10.467493 2.162843 32 1 0 4.075885 11.808839 5.890984 33 1 0 0.774564 12.537113 3.457934 34 1 0 0.973776 7.975260 5.303785 35 1 0 -2.195500 8.928233 4.118757 36 1 0 -2.751200 7.051516 8.938402 37 1 0 -1.057077 6.792584 10.479350 38 1 0 0.584405 5.766364 12.004036 39 1 0 3.171387 4.937455 8.667869 40 1 0 1.505811 5.947200 7.134011 41 1 0 1.965614 8.736374 2.373621 42 1 0 0.400009 11.002640 -0.911415 43 1 0 -1.629129 11.578413 0.483672 44 1 0 -0.935029 11.038166 4.903690 45 1 0 -0.171312 10.052918 6.171589 46 1 0 -0.415633 6.478933 3.655561 47 1 0 -2.191429 6.465176 3.611194 48 1 0 -1.283102 7.385993 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828259 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660520 4.226026 4.800438 0.000000 5 N 5.455252 3.837920 5.507727 2.827898 0.000000 6 N 5.987545 5.140926 6.077570 3.061646 1.348119 7 N 7.641769 5.254081 5.409499 4.441213 2.188838 8 N 2.555509 5.214021 7.458550 2.799467 4.384268 9 N 9.343829 12.639398 13.278727 9.056831 10.180294 10 C 7.260340 5.787040 5.977175 4.017416 2.082106 11 C 6.584018 3.950091 5.078291 3.766971 1.345147 12 C 4.072453 2.987859 5.803163 2.416293 1.449831 13 C 4.022169 2.863021 4.882991 1.405468 2.479369 14 C 2.842627 2.978213 5.882763 2.440621 3.840138 15 C 3.723294 3.831202 5.624525 2.928123 5.027465 16 C 1.734122 4.173731 7.184904 2.957838 4.272137 17 C 1.716959 6.252852 9.556526 5.014851 5.939415 18 C 2.539534 6.282286 8.832020 4.117937 5.355533 19 C 8.188717 11.525866 12.375051 8.027791 9.185403 20 C 3.984518 7.575305 9.555530 4.800609 6.068411 21 C 4.696665 8.645470 10.901270 6.118742 7.058801 22 C 6.071687 9.877479 11.715602 7.007377 7.969574 23 C 6.755368 10.156789 11.317500 6.807752 8.011218 24 C 6.293537 9.271123 10.030103 5.656639 7.155787 25 C 4.977569 7.949334 9.075967 4.519137 6.132116 26 C 5.240813 2.369259 3.620463 2.355752 2.961767 27 C 6.417431 3.621010 2.346358 2.650570 3.586590 28 C 7.575745 4.072224 1.343901 4.036242 4.584292 29 C 7.801846 3.615423 2.349607 4.946973 5.053887 30 C 6.868932 2.344342 3.607701 4.795079 4.629318 31 C 5.549068 1.353477 4.062834 3.679102 3.618575 32 H 8.065683 6.861154 6.599676 4.739250 3.123406 33 H 6.731930 3.330437 4.887407 4.255203 2.134246 34 H 4.165577 4.768276 5.749168 0.974498 3.208930 35 H 2.834421 2.249353 6.202198 3.358447 4.122686 36 H 2.452826 7.155990 10.634436 6.078562 6.864771 37 H 4.417730 8.637001 11.407214 6.614268 7.305194 38 H 6.771101 10.732120 12.757654 8.027866 8.818357 39 H 7.120637 9.729105 9.893969 5.846454 7.485881 40 H 4.918533 7.346124 8.078506 3.670631 5.633382 41 H 6.582501 4.511691 2.585901 2.263260 3.717594 42 H 8.834305 4.505986 2.589167 5.989950 6.016246 43 H 7.291824 2.556634 4.508647 5.761175 5.359283 44 H 4.094740 2.295674 6.138627 3.359553 2.079125 45 H 3.531265 3.836637 6.740427 2.705882 2.048141 46 H 4.207420 4.672468 5.544632 2.582439 5.136146 47 H 3.481104 4.401213 6.593709 3.918599 5.940818 48 H 4.619255 3.528227 4.881595 3.307312 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480344 6.441851 0.000000 9 N 9.224383 11.339643 7.628583 0.000000 10 C 1.319565 1.359512 5.768209 10.032878 0.000000 11 C 2.201651 1.320671 5.661025 11.374904 2.088868 12 C 2.435517 3.602600 3.348193 10.005480 3.474979 13 C 3.281349 4.363572 2.969791 10.016409 4.256148 14 C 4.615348 5.856759 2.477449 10.048906 5.712106 15 C 5.708726 6.853056 3.164462 10.350821 6.722535 16 C 4.747848 6.427210 1.301705 8.885667 6.006977 17 C 6.097627 8.073904 2.308074 7.753216 7.414725 18 C 5.302608 7.401897 1.381215 6.860045 6.610450 19 C 8.298005 10.464762 6.488041 1.157927 9.188320 20 C 5.691422 7.916747 2.466481 5.385890 6.925699 21 C 6.608854 8.853405 3.731780 4.830892 7.807580 22 C 7.330428 9.584670 4.877067 3.508253 8.428053 23 C 7.241128 9.463488 5.082471 2.596092 8.246335 24 C 6.413652 8.592247 4.250737 3.508555 7.413908 25 C 5.582874 7.776354 2.869318 4.832105 6.708946 26 C 3.968119 4.256292 4.434198 11.372075 4.565799 27 C 4.310903 4.309629 5.216644 11.585036 4.639634 28 C 5.374838 4.839119 6.565110 12.913738 5.453297 29 C 6.067267 5.297954 7.223644 13.977479 6.132272 30 C 5.829170 5.250742 6.683883 13.809345 6.075890 31 C 4.846888 4.747711 5.348171 12.568953 5.340564 32 H 2.099626 2.152036 6.400937 9.769832 1.080737 33 H 3.229959 2.150793 6.133813 12.303057 3.150014 34 H 3.214723 4.975888 1.978542 8.181335 4.337552 35 H 5.108555 6.101406 3.321218 10.943640 6.142869 36 H 6.973961 8.972814 3.350899 7.706303 8.280078 37 H 6.979160 9.173071 4.068965 5.637103 8.202526 38 H 8.164640 10.402171 5.836395 3.487595 9.234563 39 H 6.665252 8.738608 4.893292 3.488201 7.544700 40 H 5.159791 7.246158 2.520728 5.647899 6.256335 41 H 4.110470 4.391622 4.985146 10.808861 4.449003 42 H 7.003774 6.004662 8.298737 14.987767 6.940110 43 H 6.625948 5.928627 7.431467 14.701768 6.849230 44 H 3.264233 3.971111 4.035043 10.905903 4.128823 45 H 2.521481 4.196606 2.733625 9.136804 3.756158 46 H 5.583329 6.871482 2.968415 9.613082 6.584655 47 H 6.623802 7.853588 3.464578 10.531427 7.699790 48 H 6.029640 6.830794 4.169459 11.308866 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754996 2.547380 1.559965 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435052 2.956852 2.518795 1.506663 2.483361 17 C 7.216252 4.762539 4.810622 3.914175 4.677934 18 C 6.680888 4.355682 4.268614 3.669747 4.344309 19 C 10.414695 8.933266 8.936913 8.922542 9.254921 20 C 7.408188 5.334084 5.287159 4.936560 5.475485 21 C 8.397299 6.367012 6.524187 6.143353 6.765267 22 C 9.284212 7.446897 7.594053 7.342827 7.879610 23 C 9.285375 7.636680 7.628392 7.536962 7.918411 24 C 8.402723 6.804489 6.607832 6.599992 6.859460 25 C 7.418269 5.607352 5.350846 5.237081 5.548813 26 C 3.205116 2.506567 1.523982 2.531171 3.006497 27 C 3.592853 3.568771 2.536965 3.623761 3.675429 28 C 4.221177 4.698787 3.806975 4.768893 4.683826 29 C 4.521309 5.054415 4.348111 5.121331 5.137449 30 C 4.214172 4.367914 3.843128 4.414493 4.679893 31 C 3.558520 3.090519 2.553830 3.112256 3.643534 32 H 3.132467 4.460881 5.181559 6.618737 7.568333 33 H 1.081515 2.856865 3.537723 4.810492 5.840015 34 H 4.348833 2.645268 1.931026 2.509664 3.071921 35 H 4.876915 2.762401 2.165313 1.092981 2.159902 36 H 8.138745 5.719098 5.868576 4.950109 5.679113 37 H 8.632656 6.514216 6.807177 6.304175 7.042546 38 H 10.123099 8.306581 8.554145 8.274261 8.860693 39 H 8.657679 7.269005 6.957020 7.080255 7.202140 40 H 6.864954 5.126920 4.638947 4.612765 4.771656 41 H 3.906257 3.820706 2.739666 3.875080 3.819068 42 H 5.344949 6.099434 5.431046 6.173122 6.106532 43 H 4.867298 5.044427 4.688195 5.085136 5.397086 44 H 2.736069 1.091209 2.188961 2.810564 4.234382 45 H 3.312031 1.091442 2.178589 2.765463 4.188987 46 H 6.001376 4.198217 2.769876 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535416 1.474245 4.227963 0.000000 21 C 4.715934 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939363 3.765107 2.455003 2.421152 25 C 4.155706 3.758879 2.487237 3.722141 1.400446 26 C 3.861020 6.236319 5.758808 10.319626 6.777512 27 C 4.886750 7.252595 6.585456 10.596486 7.417821 28 C 6.136801 8.537806 7.935503 11.943774 8.799179 29 C 6.574814 8.974329 8.560633 12.967998 9.573817 30 C 5.854489 8.179327 7.946960 12.750336 9.092495 31 C 4.506583 6.813959 6.585659 11.490564 7.752111 32 H 6.802735 8.040454 7.144867 9.018563 7.253456 33 H 5.688122 7.593674 7.199269 11.311417 8.078092 34 H 2.489410 4.245071 3.229225 7.127266 3.829904 35 H 2.120821 4.259097 4.328716 9.803633 5.703620 36 H 3.488735 1.079878 2.209929 6.601517 2.936598 37 H 4.818112 2.734897 2.724663 4.588570 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027399 2.685768 4.597589 2.150692 41 H 4.924950 7.180554 6.337318 9.863999 6.984304 42 H 7.639953 10.041073 9.638746 13.993086 10.647233 43 H 6.488286 8.719998 8.631022 13.624700 9.850630 44 H 3.342984 5.069706 4.941458 9.816856 6.063087 45 H 2.571637 3.923297 3.505791 8.053063 4.429479 46 H 2.756882 4.791209 4.174117 8.553903 5.068618 47 H 2.695089 4.494761 4.395862 9.426931 5.581237 48 H 3.437678 5.711760 5.399178 10.229318 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407347 1.386972 0.000000 26 C 8.038257 9.086659 9.048551 7.955423 6.740460 27 C 8.739144 9.657214 9.422716 8.216060 7.123677 28 C 10.121052 11.043103 10.790946 9.565949 8.494039 29 C 10.854826 11.875951 11.752530 10.585836 9.433793 30 C 10.305452 11.423963 11.461834 10.391291 9.153608 31 C 8.942490 10.082149 10.175684 9.154096 7.887117 32 H 8.053446 8.508945 8.218436 7.430864 6.913970 33 H 9.089913 10.064525 10.129280 9.234748 8.168154 34 H 5.155126 6.041668 5.872954 4.756773 3.573876 35 H 6.798198 8.069744 8.394609 7.545760 6.169693 36 H 2.924850 4.245390 5.261183 5.279985 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326872 9.130277 8.762107 7.500376 6.509247 42 H 11.934127 12.945655 12.796116 11.610052 10.478233 43 H 11.013412 12.183977 12.307553 11.286142 10.016442 44 H 7.009667 8.170441 8.489837 7.732962 6.498106 45 H 5.364787 6.456128 6.741663 6.029216 4.846717 46 H 6.425415 7.411082 7.280375 6.125296 4.893901 47 H 6.780598 7.934255 8.075941 7.110761 5.798508 48 H 7.825691 8.926533 8.915944 7.805370 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533521 5.463573 6.245202 7.015557 7.070525 33 H 3.044785 3.538991 3.907016 3.884072 3.429556 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022188 4.969728 5.021709 4.065966 36 H 7.287369 8.326582 9.605347 10.008489 9.167011 37 H 8.326584 9.166263 10.530226 11.147908 10.474817 38 H 10.060587 10.676152 12.062273 12.863727 12.365126 39 H 8.192047 8.270458 9.572220 10.686536 10.632272 40 H 5.930986 6.198399 7.549231 8.540926 8.353822 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990459 4.917544 4.969184 4.034989 45 H 3.457247 4.471188 5.688340 6.113774 5.417535 46 H 3.347480 3.694261 4.800382 5.516682 5.290043 47 H 4.007629 4.731030 5.656764 5.990234 5.435546 48 H 2.667865 3.178207 3.938780 4.281117 3.911058 31 32 33 34 35 31 C 0.000000 32 H 6.376475 0.000000 33 H 2.972023 4.165193 0.000000 34 H 4.434412 4.966307 4.925175 0.000000 35 H 2.796646 7.125233 4.720379 3.515218 0.000000 36 H 7.805738 8.861601 8.518117 5.285753 5.201908 37 H 9.093292 8.518405 9.254988 5.684149 6.805450 38 H 11.009706 9.277464 10.904818 7.065705 8.938843 39 H 9.467736 7.466266 9.520660 5.037342 8.088523 40 H 7.143616 6.519909 7.581241 2.783131 5.628323 41 H 3.371841 5.124951 4.127947 3.185734 4.516324 42 H 3.388286 7.773972 4.646085 6.937071 6.028471 43 H 2.134547 7.863797 3.942471 6.556776 4.534101 44 H 2.799666 5.165070 2.694394 3.631116 2.580063 45 H 4.099122 4.604420 3.798662 2.526058 3.094572 46 H 4.288524 7.319750 6.177148 2.624137 3.062931 47 H 4.442094 8.545841 6.759365 3.894065 2.514813 48 H 3.111750 7.776614 5.647107 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294400 4.960128 4.302276 0.000000 40 H 4.753681 4.298181 4.959721 2.479203 0.000000 41 H 8.257326 8.866669 10.172197 7.450049 5.536445 42 H 11.070700 12.230993 13.937771 11.671748 9.566042 43 H 9.655791 11.097070 13.091922 11.581379 9.260962 44 H 5.955733 7.009126 8.973042 8.261378 6.070417 45 H 4.829026 5.474592 7.277574 6.600985 4.538273 46 H 5.804406 6.861044 8.438297 6.353432 4.009277 47 H 5.388533 6.968896 8.867547 7.527529 5.133042 48 H 6.710716 8.105472 9.918242 8.070884 5.680712 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966493 4.506684 0.000000 45 H 4.552396 7.169193 6.066693 1.778074 0.000000 46 H 3.522747 6.479697 6.126838 4.755439 4.377608 47 H 4.896012 6.910725 6.020196 4.915417 4.848545 48 H 3.518284 5.183673 4.622098 4.442302 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932724268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000004 0.000006 -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 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000023 -0.000002903 -0.000001215 2 9 -0.000000975 -0.000001309 -0.000000274 3 9 0.000001076 0.000002874 0.000000863 4 8 0.000000471 0.000000791 0.000000240 5 7 -0.000002168 0.000000834 0.000000965 6 7 -0.000002103 0.000001376 0.000000993 7 7 -0.000002702 0.000002163 0.000001741 8 7 0.000000574 -0.000000721 -0.000000472 9 7 0.000001224 0.000001271 0.000000093 10 6 -0.000002582 0.000002314 0.000001611 11 6 -0.000002758 0.000000924 0.000001352 12 6 -0.000001125 -0.000000260 0.000000264 13 6 -0.000000295 0.000000053 0.000000109 14 6 0.000000613 -0.000001116 -0.000000671 15 6 0.000001826 -0.000000800 -0.000000825 16 6 0.000000671 -0.000001627 -0.000000513 17 6 0.000000011 -0.000002805 -0.000001123 18 6 0.000000599 -0.000001388 -0.000001007 19 6 0.000001328 0.000000673 0.000000164 20 6 0.000000584 -0.000000987 -0.000000494 21 6 0.000000237 -0.000001226 -0.000000701 22 6 0.000000226 -0.000000920 -0.000000473 23 6 0.000000965 0.000000192 -0.000000158 24 6 0.000001377 0.000000851 -0.000000250 25 6 0.000001110 -0.000000013 -0.000000343 26 6 0.000000078 0.000000435 0.000000135 27 6 0.000000525 0.000001443 0.000000479 28 6 0.000000397 0.000001879 0.000000668 29 6 0.000000159 0.000001177 0.000000412 30 6 -0.000000434 0.000000090 0.000000193 31 6 -0.000000500 -0.000000255 0.000000043 32 1 -0.000002800 0.000002936 0.000002010 33 1 -0.000002579 0.000000885 0.000001012 34 1 0.000000475 0.000000541 0.000000091 35 1 0.000000083 -0.000001776 -0.000000792 36 1 0.000000005 -0.000003377 -0.000001358 37 1 -0.000000281 -0.000002307 -0.000000859 38 1 0.000000025 -0.000001327 -0.000000508 39 1 0.000001881 0.000001590 0.000000139 40 1 0.000001542 0.000000622 -0.000000165 41 1 0.000000843 0.000002043 0.000000585 42 1 0.000000119 0.000001501 0.000000590 43 1 -0.000000838 -0.000000453 0.000000044 44 1 -0.000001879 -0.000000932 0.000000057 45 1 -0.000001537 -0.000000511 0.000000198 46 1 0.000002282 -0.000000191 -0.000000716 47 1 0.000002297 -0.000001625 -0.000001315 48 1 0.000001972 -0.000000630 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 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 0.000000335 RMS 0.000000079 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= -7.28D-12 DEPred=-1.73D-11 R= 4.20D-01 Trust test= 4.20D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00233 0.00256 0.00360 0.00701 Eigenvalues --- 0.00840 0.01010 0.01352 0.01490 0.01634 Eigenvalues --- 0.01775 0.01823 0.01882 0.02086 0.02101 Eigenvalues --- 0.02151 0.02159 0.02191 0.02194 0.02202 Eigenvalues --- 0.02209 0.02213 0.02220 0.02233 0.02243 Eigenvalues --- 0.02259 0.02266 0.02277 0.02285 0.02356 Eigenvalues --- 0.02491 0.02550 0.02764 0.03546 0.04432 Eigenvalues --- 0.04796 0.05069 0.05121 0.05489 0.05566 Eigenvalues --- 0.05667 0.05954 0.06701 0.06940 0.07610 Eigenvalues --- 0.08191 0.08500 0.08669 0.09485 0.12859 Eigenvalues --- 0.15187 0.15550 0.15853 0.15966 0.15988 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16020 0.16055 0.16269 0.17077 0.17731 Eigenvalues --- 0.18964 0.19745 0.21136 0.21962 0.22022 Eigenvalues --- 0.22702 0.22906 0.23097 0.23517 0.24027 Eigenvalues --- 0.24267 0.24641 0.24901 0.24963 0.24998 Eigenvalues --- 0.25050 0.25205 0.25697 0.25967 0.26657 Eigenvalues --- 0.27986 0.29370 0.30308 0.30610 0.31297 Eigenvalues --- 0.33164 0.34034 0.34440 0.34563 0.34627 Eigenvalues --- 0.34717 0.34818 0.34956 0.35369 0.35427 Eigenvalues --- 0.35492 0.35508 0.35542 0.35578 0.35618 Eigenvalues --- 0.35666 0.35793 0.36109 0.36391 0.37428 Eigenvalues --- 0.39094 0.39386 0.39923 0.42095 0.42556 Eigenvalues --- 0.42973 0.43901 0.45814 0.46039 0.46477 Eigenvalues --- 0.46827 0.47011 0.47416 0.47577 0.47720 Eigenvalues --- 0.48045 0.49756 0.50199 0.51515 0.52447 Eigenvalues --- 0.52943 0.53731 0.54160 0.56131 0.60183 Eigenvalues --- 0.65059 0.68293 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.00942552D-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=F Rises=F RFO-DIIS coefs: 0.90569 0.09431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 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2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 -0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 -0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 -0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 -0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 -0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 -0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 -0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D2 3.12096 -0.00000 -0.00000 -0.00001 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23695 0.00000 -0.00000 -0.00001 -0.00001 1.23694 D6 -0.88286 -0.00000 -0.00000 -0.00001 -0.00001 -0.88287 D7 -2.98104 0.00000 -0.00000 -0.00001 -0.00001 -2.98105 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D9 3.08472 -0.00000 -0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07921 0.00000 0.00000 0.00000 0.00000 -3.07921 D13 0.07109 0.00000 0.00000 0.00000 0.00000 0.07109 D14 -1.57203 0.00000 0.00000 0.00001 0.00001 -1.57203 D15 2.57296 0.00000 0.00000 0.00001 0.00001 2.57297 D16 0.52032 0.00000 0.00000 0.00001 0.00001 0.52033 D17 1.49284 -0.00000 -0.00000 0.00000 0.00000 1.49284 D18 -0.64535 0.00000 -0.00000 0.00001 0.00001 -0.64534 D19 -2.69799 -0.00000 -0.00000 0.00000 0.00000 -2.69799 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 0.00000 -0.00000 -0.00000 -0.00000 3.13164 D22 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D24 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 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-0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000016 0.000004 NO Predicted change in Energy=-1.696164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947482 6.664924 2 9 0 -2.011509 10.803135 2.889733 3 9 0 2.350435 9.529467 -0.057389 4 8 0 1.107024 8.410682 4.442218 5 7 0 1.134168 11.170700 5.057502 6 7 0 2.182710 10.901432 5.860921 7 7 0 2.701745 12.555602 4.412705 8 7 0 -0.483064 7.355948 6.490669 9 7 0 3.712689 4.224981 12.039361 10 6 0 3.095483 11.756040 5.439324 11 6 0 1.462221 12.152979 4.199056 12 6 0 -0.086751 10.392947 5.137919 13 6 0 -0.044994 9.172812 4.182696 14 6 0 -1.330245 8.307956 4.366116 15 6 0 -1.303574 7.079373 3.446962 16 6 0 -1.463250 7.860840 5.798746 17 6 0 -2.194702 7.255951 8.035824 18 6 0 -0.876001 7.013150 7.769671 19 6 0 2.938082 4.698278 11.320495 20 6 0 0.107475 6.424447 8.696819 21 6 0 -0.142994 6.372015 10.074298 22 6 0 0.779601 5.803818 10.938402 23 6 0 1.975769 5.285760 10.427669 24 6 0 2.242408 5.340240 9.055332 25 6 0 1.310178 5.907526 8.199280 26 6 0 0.061078 9.664468 2.744106 27 6 0 1.175292 9.353174 1.965815 28 6 0 1.265839 9.842494 0.671814 29 6 0 0.286639 10.641014 0.103423 30 6 0 -0.829851 10.957612 0.870881 31 6 0 -0.920231 10.467500 2.162848 32 1 0 4.075903 11.808818 5.890969 33 1 0 0.774575 12.537114 3.457936 34 1 0 0.973775 7.975264 5.303788 35 1 0 -2.195501 8.928245 4.118765 36 1 0 -2.751217 7.051450 8.938381 37 1 0 -1.057089 6.792568 10.479346 38 1 0 0.584395 5.766360 12.004037 39 1 0 3.171400 4.937484 8.667880 40 1 0 1.505820 5.947214 7.134016 41 1 0 1.965608 8.736369 2.373617 42 1 0 0.400003 11.002641 -0.911414 43 1 0 -1.629128 11.578422 0.483679 44 1 0 -0.935019 11.038173 4.903690 45 1 0 -0.171306 10.052923 6.171591 46 1 0 -0.415644 6.478941 3.655555 47 1 0 -2.191440 6.465190 3.611193 48 1 0 -1.283114 7.386008 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828277 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660526 4.226025 4.800439 0.000000 5 N 5.455288 3.837918 5.507727 2.827898 0.000000 6 N 5.987581 5.140923 6.077566 3.061642 1.348119 7 N 7.641806 5.254079 5.409497 4.441212 2.188838 8 N 2.555508 5.214018 7.458550 2.799463 4.384261 9 N 9.343829 12.639393 13.278730 9.056830 10.180282 10 C 7.260377 5.787037 5.977171 4.017413 2.082106 11 C 6.584054 3.950089 5.078293 3.766972 1.345147 12 C 4.072488 2.987856 5.803163 2.416293 1.449831 13 C 4.022183 2.863020 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882762 2.440620 3.840137 15 C 3.723273 3.831198 5.624519 2.928123 5.027463 16 C 1.734123 4.173733 7.184903 2.957838 4.272142 17 C 1.716959 6.252866 9.556529 5.014858 5.939448 18 C 2.539534 6.282289 8.832021 4.117939 5.355545 19 C 8.188717 11.525862 12.375054 8.027790 9.185393 20 C 3.984517 7.575305 9.555531 4.800610 6.068414 21 C 4.696665 8.645470 10.901273 6.118744 7.058807 22 C 6.071687 9.877477 11.715605 7.007379 7.969575 23 C 6.755367 10.156785 11.317502 6.807751 8.011211 24 C 6.293536 9.271119 10.030103 5.656636 7.155774 25 C 4.977568 7.949332 9.075966 4.519134 6.132108 26 C 5.240823 2.369259 3.620463 2.355752 2.961766 27 C 6.417437 3.621010 2.346358 2.650570 3.586589 28 C 7.575749 4.072224 1.343901 4.036243 4.584291 29 C 7.801852 3.615424 2.349607 4.946974 5.053887 30 C 6.868942 2.344342 3.607701 4.795080 4.629317 31 C 5.549081 1.353477 4.062834 3.679102 3.618573 32 H 8.065719 6.861151 6.599670 4.739245 3.123406 33 H 6.731965 3.330436 4.887411 4.255206 2.134246 34 H 4.165583 4.768274 5.749170 0.974499 3.208924 35 H 2.834423 2.249353 6.202198 3.358447 4.122685 36 H 2.452826 7.156008 10.634439 6.078570 6.864813 37 H 4.417731 8.637001 11.407217 6.614272 7.305206 38 H 6.771102 10.732118 12.757659 8.027869 8.818361 39 H 7.120635 9.729100 9.893967 5.846449 7.485861 40 H 4.918532 7.346122 8.078503 3.670625 5.633368 41 H 6.582504 4.511691 2.585901 2.263261 3.717593 42 H 8.834311 4.505986 2.589167 5.989951 6.016245 43 H 7.291835 2.556634 4.508647 5.761175 5.359282 44 H 4.094782 2.295669 6.138624 3.359554 2.079124 45 H 3.531304 3.836633 6.740429 2.705885 2.048142 46 H 4.207399 4.672465 5.544624 2.582438 5.136145 47 H 3.481070 4.401210 6.593702 3.918598 5.940817 48 H 4.619237 3.528221 4.881589 3.307313 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480334 6.441843 0.000000 9 N 9.224368 11.339626 7.628584 0.000000 10 C 1.319565 1.359512 5.768201 10.032860 0.000000 11 C 2.201651 1.320671 5.661019 11.374891 2.088868 12 C 2.435517 3.602599 3.348188 10.005472 3.474979 13 C 3.281346 4.363570 2.969788 10.016407 4.256146 14 C 4.615346 5.856758 2.477450 10.048909 5.712104 15 C 5.708722 6.853052 3.164472 10.350835 6.722531 16 C 4.747852 6.427215 1.301705 8.885668 6.006981 17 C 6.097661 8.073938 2.308074 7.753216 7.414760 18 C 5.302620 7.401909 1.381215 6.860045 6.610462 19 C 8.297992 10.464748 6.488041 1.157927 9.188306 20 C 5.691425 7.916750 2.466481 5.385890 6.925702 21 C 6.608863 8.853413 3.731778 4.830892 7.807589 22 C 7.330430 9.584673 4.877065 3.508253 8.428056 23 C 7.241118 9.463479 5.082471 2.596093 8.246325 24 C 6.413633 8.592231 4.250738 3.508555 7.413889 25 C 5.582861 7.776343 2.869320 4.832105 6.708933 26 C 3.968115 4.256289 4.434196 11.372073 4.565795 27 C 4.310898 4.309626 5.216643 11.585037 4.639629 28 C 5.374833 4.839116 6.565108 12.913739 5.453293 29 C 6.067263 5.297952 7.223642 13.977479 6.132269 30 C 5.829166 5.250739 6.683881 13.809343 6.075887 31 C 4.846884 4.747709 5.348168 12.568950 5.340560 32 H 2.099626 2.152036 6.400928 9.769812 1.080737 33 H 3.229959 2.150793 6.133809 12.303045 3.150013 34 H 3.214713 4.975883 1.978540 8.181333 4.337544 35 H 5.108552 6.101405 3.321217 10.943640 6.142867 36 H 6.974006 8.972860 3.350899 7.706302 8.280125 37 H 6.979177 9.173087 4.068961 5.637104 8.202544 38 H 8.164647 10.402177 5.836393 3.487595 9.234571 39 H 6.665223 8.738581 4.893294 3.488201 7.544670 40 H 5.159770 7.246141 2.520732 5.647900 6.256314 41 H 4.110465 4.391619 4.985146 10.808863 4.448999 42 H 7.003771 6.004661 8.298736 14.987767 6.940107 43 H 6.625945 5.928625 7.431465 14.701765 6.849227 44 H 3.264234 3.971109 4.035039 10.905897 4.128823 45 H 2.521483 4.196606 2.733620 9.136797 3.756160 46 H 5.583325 6.871478 2.968427 9.613099 6.584651 47 H 6.623799 7.853585 3.464590 10.531444 7.699787 48 H 6.029635 6.830788 4.169467 11.308880 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550136 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827241 3.914047 2.551042 1.534591 0.000000 16 C 5.435058 2.956858 2.518797 1.506663 2.483360 17 C 7.216284 4.762568 4.810633 3.914174 4.677921 18 C 6.680899 4.355693 4.268618 3.669748 4.344308 19 C 10.414684 8.933260 8.936911 8.922544 9.254933 20 C 7.408191 5.334088 5.287160 4.936561 5.475490 21 C 8.397305 6.367017 6.524189 6.143352 6.765270 22 C 9.284213 7.446898 7.594053 7.342827 7.879616 23 C 9.285368 7.636675 7.628391 7.536964 7.918422 24 C 8.402709 6.804481 6.607829 6.599995 6.859474 25 C 7.418261 5.607348 5.350844 5.237084 5.548824 26 C 3.205115 2.506566 1.523981 2.531170 3.006493 27 C 3.592854 3.568771 2.536965 3.623760 3.675424 28 C 4.221177 4.698786 3.806975 4.768891 4.683820 29 C 4.521309 5.054414 4.348111 5.121330 5.137442 30 C 4.214172 4.367912 3.843128 4.414492 4.679887 31 C 3.558519 3.090516 2.553829 3.112255 3.643529 32 H 3.132467 4.460882 5.181555 6.618735 7.568328 33 H 1.081515 2.856865 3.537725 4.810493 5.840014 34 H 4.348829 2.645264 1.931026 2.509666 3.071928 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138787 5.719134 5.868590 4.950109 5.679095 37 H 8.632669 6.514225 6.807179 6.304173 7.042544 38 H 10.123103 8.306584 8.554146 8.274261 8.860698 39 H 8.657658 7.268993 6.957016 7.080259 7.202157 40 H 6.864940 5.126912 4.638943 4.612769 4.771671 41 H 3.906258 3.820707 2.739667 3.875079 3.819065 42 H 5.344949 6.099433 5.431046 6.173120 6.106525 43 H 4.867297 5.044425 4.688194 5.085135 5.397080 44 H 2.736067 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188989 46 H 6.001373 4.198216 2.769874 2.164876 1.091994 47 H 6.785703 4.710402 3.502152 2.169643 1.092016 48 H 5.788077 4.239787 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722142 1.400446 26 C 3.861021 6.236328 5.758811 10.319625 6.777513 27 C 4.886750 7.252600 6.585458 10.596486 7.417822 28 C 6.136800 8.537810 7.935505 11.943775 8.799180 29 C 6.574814 8.974335 8.560635 12.967998 9.573818 30 C 5.854490 8.179335 7.946962 12.750334 9.092495 31 C 4.506585 6.813969 6.585662 11.490562 7.752112 32 H 6.802739 8.040490 7.144879 9.018546 7.253459 33 H 5.688128 7.593705 7.199280 11.311408 8.078095 34 H 2.489411 4.245077 3.229227 7.127265 3.829904 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818110 2.734901 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673580 3.405809 40 H 3.776279 4.027395 2.685768 4.597589 2.150692 41 H 4.924950 7.180558 6.337320 9.864001 6.984306 42 H 7.639953 10.041079 9.638748 13.993086 10.647234 43 H 6.488288 8.720007 8.631024 13.624697 9.850630 44 H 3.342993 5.069740 4.941471 9.816851 6.063092 45 H 2.571646 3.923334 3.505805 8.053058 4.429485 46 H 2.756881 4.791195 4.174117 8.553920 5.068626 47 H 2.695086 4.494739 4.395860 9.426947 5.581242 48 H 3.437677 5.711748 5.399178 10.229331 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791963 2.407348 1.386972 0.000000 26 C 8.038259 9.086660 9.048551 7.955421 6.740459 27 C 8.739146 9.657216 9.422717 8.216059 7.123676 28 C 10.121054 11.043105 10.790947 9.565948 8.494038 29 C 10.854827 11.875953 11.752530 10.585835 9.433792 30 C 10.305453 11.423963 11.461833 10.391289 9.153607 31 C 8.942490 10.082148 10.175682 9.154093 7.887116 32 H 8.053456 8.508949 8.218424 7.430842 6.913955 33 H 9.089919 10.064526 10.129273 9.234738 8.168149 34 H 5.155128 6.041668 5.872953 4.756770 3.573874 35 H 6.798196 8.069742 8.394609 7.545761 6.169694 36 H 2.924853 4.245392 5.261182 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156810 3.409610 3.875934 39 H 3.875706 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130280 8.762109 7.500375 6.509246 42 H 11.934128 12.945656 12.796116 11.610051 10.478233 43 H 11.013412 12.183976 12.307551 11.286139 10.016440 44 H 7.009673 8.170444 8.489834 7.732956 6.498104 45 H 5.364793 6.456130 6.741660 6.029209 4.846714 46 H 6.425420 7.411091 7.280389 6.125314 4.893916 47 H 6.780600 7.934261 8.075954 7.110778 5.798523 48 H 7.825693 8.926539 8.915955 7.805384 6.523554 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381547 2.718956 2.393298 1.384759 32 H 5.533516 5.463567 6.245196 7.015552 7.070520 33 H 3.044787 3.538994 3.907019 3.884075 3.429558 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287380 8.326588 9.605352 10.008497 9.167022 37 H 8.326587 9.166266 10.530229 11.147911 10.474819 38 H 10.060588 10.676155 12.062276 12.863729 12.365126 39 H 8.192043 8.270455 9.572218 10.686534 10.632269 40 H 5.930984 6.198396 7.549229 8.540924 8.353820 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917540 4.969179 4.034984 45 H 3.457247 4.471189 5.688340 6.113773 5.417534 46 H 3.347475 3.694255 4.800374 5.516674 5.290036 47 H 4.007626 4.731026 5.656758 5.990228 5.435540 48 H 2.667861 3.178202 3.938773 4.281109 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972024 4.165192 0.000000 34 H 4.434412 4.966298 4.925173 0.000000 35 H 2.796646 7.125231 4.720380 3.515219 0.000000 36 H 7.805751 8.861650 8.518157 5.285760 5.201911 37 H 9.093294 8.518425 9.254999 5.684151 6.805445 38 H 11.009706 9.277474 10.904821 7.065706 8.938840 39 H 9.467733 7.466230 9.520644 5.037338 8.088525 40 H 7.143614 6.519884 7.581231 2.783126 5.628326 41 H 3.371841 5.124944 4.127951 3.185737 4.516325 42 H 3.388286 7.773968 4.646088 6.937072 6.028471 43 H 2.134547 7.863793 3.942472 6.556776 4.534101 44 H 2.799660 5.165070 2.694391 3.631113 2.580062 45 H 4.099120 4.604422 3.798660 2.526057 3.094570 46 H 4.288518 7.319745 6.177147 2.624146 3.062930 47 H 4.442090 8.545837 6.759364 3.894071 2.514813 48 H 3.111744 7.776608 5.647103 3.725559 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709142 2.464195 0.000000 39 H 6.294396 4.960128 4.302276 0.000000 40 H 4.753676 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866674 10.172202 7.450047 5.536442 42 H 11.070707 12.230996 13.937773 11.671746 9.566040 43 H 9.655803 11.097071 13.091921 11.581376 9.260960 44 H 5.955776 7.009137 8.973046 8.261368 6.070412 45 H 4.829069 5.474603 7.277577 6.600974 4.538266 46 H 5.804387 6.861044 8.438305 6.353454 4.009295 47 H 5.388504 6.968892 8.867551 7.527551 5.133061 48 H 6.710701 8.105470 9.918247 8.070901 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966488 4.506678 0.000000 45 H 4.552398 7.169193 6.066691 1.778074 0.000000 46 H 3.522742 6.479688 6.126831 4.755437 4.377612 47 H 4.896009 6.910718 6.020190 4.915416 4.848547 48 H 3.518282 5.183664 4.622090 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929269355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000021 -0.000008 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 3.22D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2259 856. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000116 -0.000002864 -0.000001142 2 9 -0.000001093 -0.000001291 -0.000000321 3 9 0.000000972 0.000002916 0.000000978 4 8 0.000000446 0.000000964 0.000000240 5 7 -0.000002192 0.000000638 0.000000882 6 7 -0.000002023 0.000001601 0.000001373 7 7 -0.000003074 0.000002291 0.000001869 8 7 0.000000796 -0.000000994 -0.000000673 9 7 0.000001343 0.000001190 0.000000202 10 6 -0.000002446 0.000002050 0.000001457 11 6 -0.000002403 0.000001242 0.000000988 12 6 -0.000001252 -0.000000134 0.000000284 13 6 -0.000000051 -0.000000261 0.000000185 14 6 0.000000485 -0.000001007 -0.000000596 15 6 0.000001738 -0.000001009 -0.000000955 16 6 0.000000202 -0.000001513 -0.000000829 17 6 0.000000175 -0.000002572 -0.000001119 18 6 0.000000320 -0.000001505 -0.000000683 19 6 0.000001157 0.000000765 0.000000003 20 6 0.000000540 -0.000000900 -0.000000529 21 6 0.000000168 -0.000001366 -0.000000538 22 6 0.000000110 -0.000000776 -0.000000359 23 6 0.000000996 0.000000183 -0.000000171 24 6 0.000001408 0.000000735 -0.000000401 25 6 0.000001359 0.000000054 -0.000000329 26 6 0.000000089 0.000000435 0.000000110 27 6 0.000000406 0.000001487 0.000000557 28 6 0.000000705 0.000001833 0.000000402 29 6 -0.000000040 0.000001201 0.000000586 30 6 -0.000000482 0.000000112 0.000000154 31 6 -0.000000385 -0.000000265 -0.000000151 32 1 -0.000002826 0.000002928 0.000002053 33 1 -0.000002607 0.000000833 0.000001112 34 1 0.000000512 0.000000542 0.000000045 35 1 0.000000159 -0.000001847 -0.000000712 36 1 0.000000055 -0.000003289 -0.000001352 37 1 -0.000000245 -0.000002269 -0.000000857 38 1 0.000000025 -0.000001291 -0.000000518 39 1 0.000001878 0.000001543 0.000000118 40 1 0.000001548 0.000000562 -0.000000183 41 1 0.000000878 0.000002009 0.000000639 42 1 0.000000151 0.000001511 0.000000569 43 1 -0.000000815 -0.000000464 0.000000051 44 1 -0.000001804 -0.000000985 0.000000231 45 1 -0.000001583 -0.000000587 0.000000175 46 1 0.000002286 -0.000000204 -0.000000711 47 1 0.000002350 -0.000001599 -0.000001324 48 1 0.000001945 -0.000000633 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000087 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= 6.05D-11 DEPred=-1.70D-11 R=-3.57D+00 Trust test=-3.57D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00104 0.00224 0.00284 0.00367 0.00658 Eigenvalues --- 0.00775 0.01006 0.01290 0.01358 0.01629 Eigenvalues --- 0.01747 0.01809 0.01889 0.02095 0.02101 Eigenvalues --- 0.02151 0.02158 0.02190 0.02193 0.02204 Eigenvalues --- 0.02211 0.02214 0.02221 0.02233 0.02236 Eigenvalues --- 0.02242 0.02267 0.02270 0.02285 0.02357 Eigenvalues --- 0.02487 0.02543 0.02745 0.03568 0.04443 Eigenvalues --- 0.04806 0.04952 0.05158 0.05528 0.05554 Eigenvalues --- 0.05664 0.05930 0.06717 0.06973 0.07719 Eigenvalues --- 0.08006 0.08523 0.08686 0.09432 0.12901 Eigenvalues --- 0.15053 0.15563 0.15758 0.15971 0.15988 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16018 0.16069 0.16258 0.17237 0.17797 Eigenvalues --- 0.19038 0.20103 0.20986 0.21989 0.22022 Eigenvalues --- 0.22710 0.22918 0.23162 0.23529 0.24026 Eigenvalues --- 0.24352 0.24640 0.24883 0.24905 0.25013 Eigenvalues --- 0.25061 0.25179 0.25556 0.25948 0.26859 Eigenvalues --- 0.28103 0.29372 0.30343 0.30589 0.31206 Eigenvalues --- 0.33197 0.34026 0.34396 0.34549 0.34611 Eigenvalues --- 0.34706 0.34803 0.34956 0.35380 0.35430 Eigenvalues --- 0.35493 0.35504 0.35544 0.35577 0.35616 Eigenvalues --- 0.35658 0.35794 0.36104 0.36345 0.37560 Eigenvalues --- 0.39016 0.39437 0.40090 0.42127 0.42559 Eigenvalues --- 0.43032 0.43938 0.45814 0.46049 0.46464 Eigenvalues --- 0.46782 0.47001 0.47470 0.47599 0.47757 Eigenvalues --- 0.48048 0.49864 0.50325 0.51554 0.52338 Eigenvalues --- 0.53062 0.53725 0.54172 0.56167 0.60191 Eigenvalues --- 0.64924 0.68075 1.29956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.17323782D-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: 0.50937 0.49063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 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-0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.404544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947509 6.664934 2 9 0 -2.011513 10.803124 2.889722 3 9 0 2.350448 9.529469 -0.057380 4 8 0 1.107029 8.410694 4.442226 5 7 0 1.134155 11.170715 5.057501 6 7 0 2.182699 10.901455 5.860919 7 7 0 2.701722 12.555627 4.412701 8 7 0 -0.483062 7.355945 6.490669 9 7 0 3.712678 4.224939 12.039349 10 6 0 3.095467 11.756067 5.439318 11 6 0 1.462200 12.152995 4.199053 12 6 0 -0.086759 10.392954 5.137918 13 6 0 -0.044993 9.172817 4.182699 14 6 0 -1.330239 8.307953 4.366117 15 6 0 -1.303558 7.079367 3.446969 16 6 0 -1.463246 7.860844 5.798749 17 6 0 -2.194693 7.255975 8.035834 18 6 0 -0.875996 7.013158 7.769675 19 6 0 2.938073 4.698245 11.320486 20 6 0 0.107476 6.424446 8.696820 21 6 0 -0.142979 6.372035 10.074302 22 6 0 0.779612 5.803827 10.938404 23 6 0 1.975763 5.285738 10.427664 24 6 0 2.242390 5.340197 9.055323 25 6 0 1.310164 5.907493 8.199274 26 6 0 0.061082 9.664469 2.744107 27 6 0 1.175300 9.353178 1.965821 28 6 0 1.265849 9.842493 0.671818 29 6 0 0.286645 10.641005 0.103421 30 6 0 -0.829850 10.957600 0.870874 31 6 0 -0.920231 10.467493 2.162843 32 1 0 4.075886 11.808852 5.890963 33 1 0 0.774551 12.537127 3.457935 34 1 0 0.973778 7.975271 5.303794 35 1 0 -2.195498 8.928236 4.118760 36 1 0 -2.751206 7.051482 8.938394 37 1 0 -1.057062 6.792613 10.479354 38 1 0 0.584416 5.766385 12.004040 39 1 0 3.171371 4.937418 8.667866 40 1 0 1.505796 5.947166 7.134008 41 1 0 1.965618 8.736379 2.373628 42 1 0 0.400011 11.002630 -0.911418 43 1 0 -1.629129 11.578404 0.483667 44 1 0 -0.935031 11.038172 4.903686 45 1 0 -0.171314 10.052932 6.171591 46 1 0 -0.415624 6.478941 3.655568 47 1 0 -2.191420 6.465178 3.611200 48 1 0 -1.283096 7.385996 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828268 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455267 3.837918 5.507728 2.827899 0.000000 6 N 5.987563 5.140923 6.077561 3.061641 1.348120 7 N 7.641785 5.254076 5.409496 4.441214 2.188838 8 N 2.555509 5.214022 7.458548 2.799465 4.384271 9 N 9.343828 12.639405 13.278726 9.056833 10.180314 10 C 7.260358 5.787036 5.977164 4.017411 2.082106 11 C 6.584032 3.950086 5.078296 3.766974 1.345147 12 C 4.072468 2.987859 5.803164 2.416293 1.449831 13 C 4.022175 2.863022 4.882992 1.405468 2.479368 14 C 2.842628 2.978213 5.882762 2.440620 3.840137 15 C 3.723286 3.831200 5.624520 2.928123 5.027464 16 C 1.734122 4.173733 7.184902 2.957838 4.272141 17 C 1.716959 6.252862 9.556526 5.014854 5.939435 18 C 2.539534 6.282291 8.832018 4.117938 5.355546 19 C 8.188716 11.525873 12.375050 8.027793 9.185422 20 C 3.984517 7.575311 9.555528 4.800610 6.068426 21 C 4.696666 8.645470 10.901264 6.118736 7.058803 22 C 6.071687 9.877481 11.715596 7.007373 7.969580 23 C 6.755366 10.156795 11.317499 6.807754 8.011236 24 C 6.293534 9.271132 10.030106 5.656647 7.155817 25 C 4.977566 7.949345 9.075970 4.519147 6.132147 26 C 5.240818 2.369259 3.620463 2.355752 2.961766 27 C 6.417434 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036242 4.584292 29 C 7.801849 3.615423 2.349607 4.946974 5.053887 30 C 6.868937 2.344342 3.607701 4.795080 4.629317 31 C 5.549075 1.353477 4.062833 3.679102 3.618573 32 H 8.065702 6.861149 6.599660 4.739243 3.123406 33 H 6.731942 3.330432 4.887422 4.255210 2.134246 34 H 4.165578 4.768276 5.749168 0.974498 3.208932 35 H 2.834423 2.249354 6.202198 3.358447 4.122685 36 H 2.452827 7.156004 10.634436 6.078565 6.864797 37 H 4.417732 8.636996 11.407203 6.614257 7.305183 38 H 6.771103 10.732119 12.757646 8.027859 8.818356 39 H 7.120634 9.729118 9.893976 5.846468 7.485919 40 H 4.918529 7.346138 8.078514 3.670650 5.633424 41 H 6.582502 4.511692 2.585901 2.263260 3.717594 42 H 8.834308 4.505986 2.589167 5.989951 6.016245 43 H 7.291830 2.556634 4.508647 5.761175 5.359282 44 H 4.094756 2.295672 6.138627 3.359553 2.079124 45 H 3.531281 3.836637 6.740429 2.705884 2.048142 46 H 4.207413 4.672466 5.544625 2.582437 5.136145 47 H 3.481091 4.401213 6.593704 3.918597 5.940818 48 H 4.619249 3.528224 4.881590 3.307313 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480347 6.441855 0.000000 9 N 9.224408 11.339672 7.628583 0.000000 10 C 1.319565 1.359512 5.768213 10.032908 0.000000 11 C 2.201651 1.320671 5.661028 11.374927 2.088868 12 C 2.435517 3.602599 3.348196 10.005493 3.474979 13 C 3.281345 4.363570 2.969790 10.016413 4.256144 14 C 4.615346 5.856757 2.477449 10.048906 5.712103 15 C 5.708722 6.853052 3.164462 10.350815 6.722529 16 C 4.747852 6.427213 1.301705 8.885667 6.006981 17 C 6.097651 8.073926 2.308075 7.753215 7.414750 18 C 5.302624 7.401912 1.381215 6.860045 6.610466 19 C 8.298029 10.464789 6.488040 1.157927 9.188349 20 C 5.691441 7.916765 2.466481 5.385890 6.925720 21 C 6.608860 8.853409 3.731777 4.830893 7.807587 22 C 7.330438 9.584680 4.877064 3.508254 8.428065 23 C 7.241151 9.463513 5.082470 2.596093 8.246362 24 C 6.413687 8.592284 4.250738 3.508555 7.413948 25 C 5.582910 7.776390 2.869321 4.832105 6.708985 26 C 3.968112 4.256287 4.434197 11.372078 4.565790 27 C 4.310893 4.309625 5.216642 11.585037 4.639623 28 C 5.374829 4.839115 6.565108 12.913739 5.453286 29 C 6.067259 5.297949 7.223643 13.977481 6.132262 30 C 5.829164 5.250736 6.683882 13.809349 6.075882 31 C 4.846882 4.747705 5.348171 12.568958 5.340556 32 H 2.099626 2.152036 6.400940 9.769867 1.080737 33 H 3.229959 2.150793 6.133817 12.303078 3.150014 34 H 3.214721 4.975891 1.978540 8.181337 4.337551 35 H 5.108554 6.101404 3.321218 10.943641 6.142867 36 H 6.973992 8.972844 3.350900 7.706300 8.280110 37 H 6.979154 9.173062 4.068959 5.637105 8.202520 38 H 8.164643 10.402174 5.836392 3.487596 9.234568 39 H 6.665296 8.738656 4.893295 3.488200 7.544751 40 H 5.159839 7.246206 2.520733 5.647899 6.256386 41 H 4.110460 4.391619 4.985144 10.808861 4.448993 42 H 7.003767 6.004657 8.298736 14.987769 6.940101 43 H 6.625943 5.928620 7.431467 14.701773 6.849222 44 H 3.264235 3.971109 4.035045 10.905917 4.128824 45 H 2.521486 4.196607 2.733630 9.136820 3.756162 46 H 5.583323 6.871478 2.968415 9.613074 6.584648 47 H 6.623798 7.853585 3.464577 10.531416 7.699785 48 H 6.029635 6.830789 4.169459 11.308860 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827242 3.914048 2.551042 1.534591 0.000000 16 C 5.435055 2.956856 2.518796 1.506663 2.483360 17 C 7.216271 4.762556 4.810628 3.914175 4.677926 18 C 6.680900 4.355693 4.268617 3.669746 4.344304 19 C 10.414716 8.933279 8.936917 8.922541 9.254915 20 C 7.408203 5.334095 5.287162 4.936560 5.475480 21 C 8.397301 6.367012 6.524183 6.143350 6.765264 22 C 9.284218 7.446900 7.594051 7.342825 7.879606 23 C 9.285395 7.636692 7.628396 7.536961 7.918406 24 C 8.402754 6.804510 6.607841 6.599993 6.859453 25 C 7.418300 5.607375 5.350856 5.237082 5.548804 26 C 3.205115 2.506567 1.523982 2.531171 3.006495 27 C 3.592856 3.568771 2.536965 3.623760 3.675426 28 C 4.221180 4.698788 3.806975 4.768892 4.683821 29 C 4.521310 5.054416 4.348111 5.121330 5.137444 30 C 4.214171 4.367914 3.843129 4.414492 4.679889 31 C 3.558518 3.090519 2.553830 3.112256 3.643531 32 H 3.132467 4.460881 5.181553 6.618734 7.568326 33 H 1.081515 2.856864 3.537728 4.810493 5.840017 34 H 4.348838 2.645269 1.931026 2.509664 3.071921 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138770 5.719119 5.868584 4.950109 5.679102 37 H 8.632645 6.514206 6.807167 6.304170 7.042544 38 H 10.123099 8.306579 8.554140 8.274258 8.860690 39 H 8.657720 7.269032 6.957034 7.080257 7.202131 40 H 6.864997 5.126952 4.638964 4.612768 4.771645 41 H 3.906261 3.820706 2.739666 3.875079 3.819066 42 H 5.344950 6.099435 5.431047 6.173120 6.106527 43 H 4.867295 5.044427 4.688195 5.085135 5.397082 44 H 2.736066 1.091209 2.188959 2.810563 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188989 46 H 6.001374 4.198216 2.769874 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939359 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758810 10.319629 6.777514 27 C 4.886750 7.252598 6.585456 10.596487 7.417821 28 C 6.136800 8.537808 7.935503 11.943775 8.799178 29 C 6.574814 8.974333 8.560634 12.968000 9.573818 30 C 5.854489 8.179332 7.946962 12.750340 9.092497 31 C 4.506584 6.813966 6.585663 11.490569 7.752114 32 H 6.802739 8.040480 7.144885 9.018596 7.253478 33 H 5.688125 7.593690 7.199280 11.311437 8.078105 34 H 2.489410 4.245073 3.229225 7.127268 3.829905 35 H 2.120821 4.259099 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185299 5.879610 4.636445 2.673580 3.405810 40 H 3.776279 4.027392 2.685767 4.597589 2.150692 41 H 4.924949 7.180554 6.337317 9.863999 6.984303 42 H 7.639953 10.041077 9.638747 13.993088 10.647233 43 H 6.488287 8.720004 8.631025 13.624705 9.850633 44 H 3.342987 5.069725 4.941469 9.816870 6.063098 45 H 2.571643 3.923319 3.505805 8.053079 4.429494 46 H 2.756881 4.791200 4.174111 8.553897 5.068613 47 H 2.695086 4.494747 4.395854 9.426921 5.581228 48 H 3.437677 5.711753 5.399174 10.229313 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086657 9.048554 7.955431 6.740469 27 C 8.739138 9.657210 9.422717 8.216066 7.123684 28 C 10.121047 11.043099 10.790946 9.565953 8.494044 29 C 10.854822 11.875949 11.752531 10.585842 9.433799 30 C 10.305449 11.423962 11.461837 10.391298 9.153616 31 C 8.942488 10.082148 10.175688 9.154104 7.887126 32 H 8.053455 8.508960 8.218466 7.430907 6.914011 33 H 9.089914 10.064530 10.129297 9.234777 8.168183 34 H 5.155120 6.041664 5.872955 4.756781 3.573887 35 H 6.798196 8.069743 8.394610 7.545762 6.169696 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326865 9.130271 8.762107 7.500380 6.509252 42 H 11.934122 12.945652 12.796117 11.610057 10.478239 43 H 11.013410 12.183977 12.307557 11.286149 10.016449 44 H 7.009668 8.170446 8.489850 7.732982 6.498128 45 H 5.364788 6.456133 6.741678 6.029241 4.846745 46 H 6.425412 7.411077 7.280368 6.125287 4.893891 47 H 6.780595 7.934250 8.075931 7.110747 5.798493 48 H 7.825688 8.926530 8.915939 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533511 5.463559 6.245187 7.015544 7.070514 33 H 3.044791 3.539002 3.907028 3.884082 3.429561 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287376 8.326585 9.605350 10.008494 9.167019 37 H 8.326575 9.166252 10.530216 11.147899 10.474810 38 H 10.060582 10.676145 12.062267 12.863722 12.365123 39 H 8.192059 8.270468 9.572229 10.686546 10.632283 40 H 5.931001 6.198411 7.549242 8.540937 8.353834 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347476 3.694255 4.800375 5.516675 5.290037 47 H 4.007628 4.731027 5.656760 5.990230 5.435542 48 H 2.667864 3.178205 3.938775 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966305 4.925182 0.000000 35 H 2.796647 7.125231 4.720378 3.515218 0.000000 36 H 7.805747 8.861636 8.518139 5.285755 5.201911 37 H 9.093285 8.518400 9.254976 5.684138 6.805445 38 H 11.009703 9.277472 10.904816 7.065698 8.938840 39 H 9.467748 7.466321 9.520699 5.037355 8.088527 40 H 7.143629 6.519961 7.581281 2.783152 5.628327 41 H 3.371841 5.124936 4.127959 3.185734 4.516324 42 H 3.388286 7.773959 4.646095 6.937071 6.028471 43 H 2.134547 7.863788 3.942473 6.556776 4.534100 44 H 2.799664 5.165071 2.694389 3.631116 2.580061 45 H 4.099122 4.604424 3.798660 2.526061 3.094572 46 H 4.288520 7.319742 6.177151 2.624137 3.062930 47 H 4.442093 8.545835 6.759366 3.894064 2.514814 48 H 3.111747 7.776605 5.647109 3.725553 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959722 2.479204 0.000000 41 H 8.257327 8.866658 10.172189 7.450059 5.536458 42 H 11.070705 12.230985 13.937766 11.671757 9.566052 43 H 9.655800 11.097063 13.091919 11.581390 9.260973 44 H 5.955758 7.009118 8.973042 8.261404 6.070446 45 H 4.829051 5.474582 7.277573 6.601016 4.538310 46 H 5.804394 6.861042 8.438295 6.353421 4.009262 47 H 5.388516 6.968896 8.867544 7.527512 5.133021 48 H 6.710707 8.105469 9.918240 8.070877 5.680703 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966493 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522742 6.479689 6.126832 4.755436 4.377610 47 H 4.896009 6.910720 6.020192 4.915416 4.848546 48 H 3.518283 5.183667 4.622093 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926397103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000009 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 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1637 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 2.83D-15 for 2864 2409. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000098 -0.000002989 -0.000001276 2 9 -0.000000958 -0.000001309 -0.000000244 3 9 0.000001031 0.000002875 0.000000888 4 8 0.000000404 0.000000821 0.000000241 5 7 -0.000001846 0.000000784 0.000000921 6 7 -0.000002167 0.000001370 0.000001058 7 7 -0.000002844 0.000002214 0.000001580 8 7 0.000000512 -0.000000782 -0.000000402 9 7 0.000001341 0.000001276 0.000000219 10 6 -0.000002662 0.000002192 0.000001774 11 6 -0.000002645 0.000001174 0.000001284 12 6 -0.000001417 -0.000000222 0.000000308 13 6 -0.000000077 0.000000018 -0.000000021 14 6 0.000000514 -0.000001018 -0.000000646 15 6 0.000001881 -0.000000899 -0.000000880 16 6 0.000000606 -0.000001625 -0.000000729 17 6 0.000000216 -0.000002728 -0.000001166 18 6 0.000000546 -0.000001512 -0.000000858 19 6 0.000000983 0.000000805 -0.000000161 20 6 0.000000597 -0.000000914 -0.000000603 21 6 0.000000183 -0.000001539 -0.000000650 22 6 0.000000427 -0.000000948 -0.000000473 23 6 0.000001031 0.000000196 -0.000000173 24 6 0.000001412 0.000000752 0.000000039 25 6 0.000001190 0.000000246 -0.000000246 26 6 -0.000000045 0.000000395 0.000000177 27 6 0.000000458 0.000001479 0.000000460 28 6 0.000000556 0.000001839 0.000000645 29 6 0.000000064 0.000001184 0.000000473 30 6 -0.000000429 0.000000137 0.000000152 31 6 -0.000000456 -0.000000302 0.000000055 32 1 -0.000002786 0.000002938 0.000001990 33 1 -0.000002582 0.000000819 0.000001076 34 1 0.000000528 0.000000552 0.000000092 35 1 0.000000106 -0.000001745 -0.000000756 36 1 0.000000004 -0.000003295 -0.000001369 37 1 -0.000000306 -0.000002331 -0.000000864 38 1 0.000000018 -0.000001334 -0.000000569 39 1 0.000001850 0.000001645 0.000000142 40 1 0.000001549 0.000000606 -0.000000174 41 1 0.000000859 0.000002006 0.000000581 42 1 0.000000126 0.000001516 0.000000584 43 1 -0.000000795 -0.000000440 0.000000043 44 1 -0.000001854 -0.000000922 0.000000149 45 1 -0.000001482 -0.000000560 0.000000151 46 1 0.000002243 -0.000000197 -0.000000718 47 1 0.000002270 -0.000001633 -0.000001316 48 1 0.000001941 -0.000000596 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000109 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= -3.68D-11 DEPred=-2.40D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00031 0.00195 0.00269 0.00358 0.00706 Eigenvalues --- 0.00854 0.01062 0.01349 0.01566 0.01644 Eigenvalues --- 0.01799 0.01874 0.02017 0.02087 0.02100 Eigenvalues --- 0.02150 0.02158 0.02189 0.02196 0.02206 Eigenvalues --- 0.02207 0.02213 0.02223 0.02233 0.02239 Eigenvalues --- 0.02262 0.02266 0.02280 0.02337 0.02374 Eigenvalues --- 0.02489 0.02631 0.02860 0.03575 0.04454 Eigenvalues --- 0.04808 0.05096 0.05231 0.05569 0.05575 Eigenvalues --- 0.05683 0.06024 0.06707 0.06928 0.07568 Eigenvalues --- 0.08471 0.08713 0.09227 0.09915 0.13038 Eigenvalues --- 0.15282 0.15600 0.15836 0.15974 0.15990 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16024 0.16060 0.16276 0.17322 0.17866 Eigenvalues --- 0.18804 0.19945 0.21812 0.22012 0.22257 Eigenvalues --- 0.22766 0.22992 0.23212 0.23580 0.24077 Eigenvalues --- 0.24373 0.24647 0.24882 0.24987 0.25048 Eigenvalues --- 0.25071 0.25225 0.25646 0.25952 0.26844 Eigenvalues --- 0.28189 0.29378 0.30372 0.30706 0.31616 Eigenvalues --- 0.33255 0.34126 0.34495 0.34570 0.34641 Eigenvalues --- 0.34714 0.34922 0.35004 0.35398 0.35458 Eigenvalues --- 0.35495 0.35509 0.35547 0.35587 0.35623 Eigenvalues --- 0.35683 0.35796 0.36122 0.36623 0.37988 Eigenvalues --- 0.39065 0.39463 0.40270 0.42128 0.42565 Eigenvalues --- 0.43019 0.43936 0.45816 0.46167 0.46517 Eigenvalues --- 0.46853 0.47001 0.47609 0.47669 0.47762 Eigenvalues --- 0.48060 0.49972 0.50555 0.51981 0.52629 Eigenvalues --- 0.53138 0.53768 0.54186 0.56118 0.60208 Eigenvalues --- 0.65033 0.68330 1.30247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.81241461D-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: 0.31591 0.68409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.008959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947524 6.664940 2 9 0 -2.011512 10.803126 2.889720 3 9 0 2.350447 9.529460 -0.057380 4 8 0 1.107028 8.410695 4.442228 5 7 0 1.134154 11.170716 5.057502 6 7 0 2.182697 10.901457 5.860923 7 7 0 2.701726 12.555621 4.412699 8 7 0 -0.483065 7.355944 6.490669 9 7 0 3.712681 4.224937 12.039343 10 6 0 3.095467 11.756064 5.439320 11 6 0 1.462204 12.152991 4.199050 12 6 0 -0.086760 10.392955 5.137918 13 6 0 -0.044994 9.172817 4.182700 14 6 0 -1.330241 8.307955 4.366118 15 6 0 -1.303560 7.079367 3.446971 16 6 0 -1.463248 7.860847 5.798751 17 6 0 -2.194691 7.255989 8.035839 18 6 0 -0.875997 7.013162 7.769676 19 6 0 2.938076 4.698244 11.320481 20 6 0 0.107476 6.424447 8.696820 21 6 0 -0.142988 6.372016 10.074299 22 6 0 0.779605 5.803807 10.938400 23 6 0 1.975765 5.285738 10.427660 24 6 0 2.242399 5.340217 9.055322 25 6 0 1.310173 5.907514 8.199275 26 6 0 0.061081 9.664468 2.744107 27 6 0 1.175298 9.353173 1.965821 28 6 0 1.265848 9.842487 0.671817 29 6 0 0.286647 10.641000 0.103420 30 6 0 -0.829848 10.957598 0.870872 31 6 0 -0.920230 10.467492 2.162841 32 1 0 4.075886 11.808849 5.890967 33 1 0 0.774556 12.537122 3.457930 34 1 0 0.973775 7.975269 5.303793 35 1 0 -2.195500 8.928237 4.118760 36 1 0 -2.751202 7.051503 8.938402 37 1 0 -1.057077 6.792577 10.479352 38 1 0 0.584402 5.766348 12.004035 39 1 0 3.171387 4.937453 8.667865 40 1 0 1.505811 5.947202 7.134010 41 1 0 1.965615 8.736373 2.373629 42 1 0 0.400014 11.002624 -0.911419 43 1 0 -1.629126 11.578403 0.483665 44 1 0 -0.935033 11.038173 4.903688 45 1 0 -0.171315 10.052932 6.171591 46 1 0 -0.415626 6.478942 3.655570 47 1 0 -2.191421 6.465178 3.611204 48 1 0 -1.283099 7.385994 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828267 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660520 4.226026 4.800437 0.000000 5 N 5.455258 3.837919 5.507731 2.827899 0.000000 6 N 5.987553 5.140925 6.077567 3.061642 1.348120 7 N 7.641776 5.254076 5.409496 4.441209 2.188838 8 N 2.555509 5.214024 7.458545 2.799465 4.384273 9 N 9.343829 12.639405 13.278717 9.056829 10.180312 10 C 7.260349 5.787037 5.977167 4.017409 2.082106 11 C 6.584024 3.950087 5.078296 3.766970 1.345147 12 C 4.072460 2.987860 5.803165 2.416293 1.449831 13 C 4.022172 2.863022 4.882992 1.405468 2.479369 14 C 2.842628 2.978215 5.882761 2.440621 3.840138 15 C 3.723292 3.831202 5.624518 2.928123 5.027464 16 C 1.734122 4.173735 7.184901 2.957838 4.272140 17 C 1.716959 6.252862 9.556524 5.014852 5.939427 18 C 2.539534 6.282292 8.832015 4.117936 5.355544 19 C 8.188716 11.525873 12.375043 8.027789 9.185420 20 C 3.984517 7.575312 9.555524 4.800608 6.068424 21 C 4.696665 8.645479 10.901266 6.118740 7.058815 22 C 6.071687 9.877488 11.715596 7.007376 7.969590 23 C 6.755367 10.156796 11.317492 6.807750 8.011234 24 C 6.293536 9.271127 10.030093 5.656637 7.155801 25 C 4.977568 7.949338 9.075957 4.519135 6.132129 26 C 5.240816 2.369259 3.620463 2.355752 2.961767 27 C 6.417432 3.621010 2.346358 2.650569 3.586592 28 C 7.575746 4.072224 1.343901 4.036242 4.584295 29 C 7.801849 3.615423 2.349607 4.946973 5.053889 30 C 6.868937 2.344342 3.607701 4.795079 4.629319 31 C 5.549074 1.353477 4.062833 3.679102 3.618574 32 H 8.065691 6.861150 6.599665 4.739241 3.123406 33 H 6.731936 3.330433 4.887419 4.255206 2.134246 34 H 4.165575 4.768277 5.749166 0.974498 3.208935 35 H 2.834423 2.249356 6.202197 3.358447 4.122686 36 H 2.452826 7.156003 10.634434 6.078562 6.864786 37 H 4.417730 8.637011 11.407211 6.614266 7.305207 38 H 6.771101 10.732131 12.757650 8.027865 8.818374 39 H 7.120636 9.729108 9.893956 5.846452 7.485894 40 H 4.918532 7.346126 8.078494 3.670629 5.633392 41 H 6.582499 4.511691 2.585902 2.263259 3.717597 42 H 8.834308 4.505986 2.589167 5.989950 6.016248 43 H 7.291830 2.556634 4.508647 5.761175 5.359283 44 H 4.094747 2.295675 6.138631 3.359553 2.079125 45 H 3.531271 3.836639 6.740429 2.705882 2.048142 46 H 4.207418 4.672467 5.544621 2.582437 5.136144 47 H 3.481100 4.401216 6.593702 3.918598 5.940818 48 H 4.619254 3.528226 4.881588 3.307314 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480349 6.441854 0.000000 9 N 9.224405 11.339666 7.628583 0.000000 10 C 1.319565 1.359512 5.768213 10.032903 0.000000 11 C 2.201651 1.320671 5.661029 11.374923 2.088868 12 C 2.435517 3.602599 3.348198 10.005492 3.474979 13 C 3.281347 4.363569 2.969790 10.016411 4.256144 14 C 4.615347 5.856756 2.477448 10.048905 5.712103 15 C 5.708723 6.853051 3.164459 10.350811 6.722529 16 C 4.747851 6.427211 1.301705 8.885667 6.006979 17 C 6.097641 8.073918 2.308075 7.753216 7.414740 18 C 5.302620 7.401908 1.381215 6.860045 6.610462 19 C 8.298026 10.464784 6.488040 1.157927 9.188344 20 C 5.691438 7.916762 2.466481 5.385890 6.925716 21 C 6.608872 8.853422 3.731779 4.830893 7.807599 22 C 7.330448 9.584691 4.877066 3.508254 8.428076 23 C 7.241148 9.463508 5.082470 2.596092 8.246357 24 C 6.413669 8.592263 4.250736 3.508555 7.413926 25 C 5.582890 7.776368 2.869318 4.832105 6.708962 26 C 3.968115 4.256286 4.434197 11.372075 4.565791 27 C 4.310899 4.309624 5.216640 11.585031 4.639626 28 C 5.374834 4.839115 6.565106 12.913733 5.453289 29 C 6.067263 5.297949 7.223642 13.977476 6.132264 30 C 5.829167 5.250736 6.683882 13.809346 6.075884 31 C 4.846885 4.747705 5.348171 12.568956 5.340558 32 H 2.099626 2.152036 6.400940 9.769860 1.080737 33 H 3.229959 2.150793 6.133818 12.303075 3.150014 34 H 3.214726 4.975891 1.978539 8.181334 4.337553 35 H 5.108555 6.101404 3.321218 10.943640 6.142867 36 H 6.973979 8.972832 3.350900 7.706302 8.280097 37 H 6.979177 9.173088 4.068964 5.637104 8.202545 38 H 8.164662 10.402195 5.836395 3.487596 9.234588 39 H 6.665267 8.738621 4.893292 3.488200 7.544715 40 H 5.159803 7.246167 2.520728 5.647899 6.256346 41 H 4.110466 4.391619 4.985141 10.808853 4.448995 42 H 7.003771 6.004657 8.298735 14.987763 6.940103 43 H 6.625945 5.928620 7.431468 14.701771 6.849223 44 H 3.264234 3.971112 4.035046 10.905916 4.128825 45 H 2.521484 4.196608 2.733632 9.136819 3.756161 46 H 5.583324 6.871474 2.968411 9.613069 6.584646 47 H 6.623800 7.853584 3.464573 10.531412 7.699784 48 H 6.029638 6.830788 4.169457 11.308856 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754994 2.547381 1.559965 0.000000 15 C 5.827241 3.914048 2.551043 1.534591 0.000000 16 C 5.435054 2.956855 2.518795 1.506663 2.483360 17 C 7.216264 4.762550 4.810625 3.914175 4.677929 18 C 6.680898 4.355691 4.268615 3.669746 4.344303 19 C 10.414713 8.933278 8.936915 8.922540 9.254911 20 C 7.408201 5.334095 5.287161 4.936559 5.475477 21 C 8.397314 6.367022 6.524189 6.143352 6.765261 22 C 9.284229 7.446909 7.594055 7.342826 7.879602 23 C 9.285392 7.636691 7.628394 7.536960 7.918402 24 C 8.402736 6.804499 6.607832 6.599990 6.859451 25 C 7.418281 5.607362 5.350846 5.237079 5.548804 26 C 3.205114 2.506568 1.523982 2.531171 3.006495 27 C 3.592855 3.568773 2.536965 3.623760 3.675424 28 C 4.221179 4.698790 3.806975 4.768891 4.683820 29 C 4.521309 5.054417 4.348111 5.121330 5.137444 30 C 4.214170 4.367915 3.843129 4.414493 4.679890 31 C 3.558517 3.090520 2.553831 3.112256 3.643532 32 H 3.132467 4.460881 5.181553 6.618734 7.568326 33 H 1.081515 2.856865 3.537725 4.810492 5.840015 34 H 4.348837 2.645271 1.931027 2.509662 3.071918 35 H 4.876913 2.762402 2.165313 1.092981 2.159902 36 H 8.138761 5.719111 5.868581 4.950109 5.679106 37 H 8.632671 6.514227 6.807179 6.304175 7.042541 38 H 10.123118 8.306594 8.554148 8.274261 8.860685 39 H 8.657691 7.269013 6.957020 7.080252 7.202130 40 H 6.864962 5.126927 4.638946 4.612762 4.771647 41 H 3.906259 3.820707 2.739666 3.875077 3.819063 42 H 5.344950 6.099437 5.431047 6.173120 6.106527 43 H 4.867295 5.044428 4.688196 5.085136 5.397083 44 H 2.736069 1.091209 2.188960 2.810563 4.234382 45 H 3.312031 1.091442 2.178589 2.765464 4.188988 46 H 6.001371 4.198215 2.769874 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169643 1.092016 48 H 5.788079 4.239791 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939362 3.765106 2.455004 2.421152 25 C 4.155705 3.758878 2.487237 3.722141 1.400446 26 C 3.861020 6.236322 5.758809 10.319626 6.777513 27 C 4.886749 7.252595 6.585453 10.596481 7.417818 28 C 6.136800 8.537806 7.935501 11.943769 8.799175 29 C 6.574814 8.974331 8.560633 12.967995 9.573816 30 C 5.854490 8.179332 7.946962 12.750337 9.092497 31 C 4.506585 6.813965 6.585663 11.490567 7.752114 32 H 6.802737 8.040470 7.144880 9.018589 7.253473 33 H 5.688124 7.593685 7.199279 11.311434 8.078104 34 H 2.489409 4.245070 3.229223 7.127265 3.829902 35 H 2.120821 4.259099 4.328717 9.803633 5.703621 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818112 2.734898 2.724664 4.588570 2.160816 38 H 6.861876 5.068428 4.649419 2.673551 3.405616 39 H 6.185297 5.879614 4.636445 2.673580 3.405810 40 H 3.776277 4.027398 2.685768 4.597589 2.150692 41 H 4.924947 7.180551 6.337313 9.863992 6.984298 42 H 7.639953 10.041076 9.638746 13.993082 10.647231 43 H 6.488288 8.720004 8.631025 13.624703 9.850633 44 H 3.342985 5.069717 4.941466 9.816869 6.063097 45 H 2.571641 3.923310 3.505803 8.053078 4.429493 46 H 2.756882 4.791203 4.174110 8.553892 5.068609 47 H 2.695086 4.494752 4.395853 9.426917 5.581226 48 H 3.437677 5.711755 5.399174 10.229309 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086661 9.048552 7.955422 6.740459 27 C 8.739142 9.657212 9.422712 8.216054 7.123672 28 C 10.121050 11.043101 10.790941 9.565941 8.494032 29 C 10.854826 11.875952 11.752527 10.585831 9.433788 30 C 10.305456 11.423967 11.461835 10.391289 9.153607 31 C 8.942495 10.082154 10.175687 9.154096 7.887118 32 H 8.053467 8.508971 8.218460 7.430883 6.913987 33 H 9.089927 10.064541 10.129295 9.234761 8.168166 34 H 5.155124 6.041667 5.872953 4.756771 3.573875 35 H 6.798200 8.069745 8.394610 7.545759 6.169692 36 H 2.924850 4.245390 5.261182 5.279984 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326867 9.130271 8.762100 7.500367 6.509239 42 H 11.934127 12.945655 12.796113 11.610046 10.478228 43 H 11.013417 12.183982 12.307556 11.286141 10.016441 44 H 7.009678 8.170454 8.489849 7.732971 6.498115 45 H 5.364800 6.456142 6.741678 6.029229 4.846730 46 H 6.425406 7.411072 7.280363 6.125285 4.893890 47 H 6.780587 7.934242 8.075927 7.110747 5.798495 48 H 7.825685 8.926526 8.915936 7.805361 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533512 5.463563 6.245191 7.015547 7.070516 33 H 3.044788 3.538999 3.907025 3.884079 3.429559 34 H 3.199750 3.616807 5.002700 5.884059 5.638984 35 H 2.742966 4.022188 4.969728 5.021710 4.065967 36 H 7.287373 8.326582 9.605348 10.008492 9.167018 37 H 8.326587 9.166262 10.530226 11.147911 10.474823 38 H 10.060589 10.676151 12.062273 12.863729 12.365132 39 H 8.192044 8.270450 9.572211 10.686529 10.632269 40 H 5.930983 6.198391 7.549223 8.540919 8.353818 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746470 3.990461 4.917547 4.969187 4.034992 45 H 3.457248 4.471189 5.688342 6.113776 5.417537 46 H 3.347476 3.694252 4.800373 5.516674 5.290037 47 H 4.007628 4.731026 5.656759 5.990231 5.435544 48 H 2.667864 3.178204 3.938775 4.281112 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972023 4.165193 0.000000 34 H 4.434412 4.966307 4.925181 0.000000 35 H 2.796648 7.125231 4.720379 3.515217 0.000000 36 H 7.805746 8.861622 8.518131 5.285752 5.201911 37 H 9.093299 8.518426 9.255001 5.684147 6.805452 38 H 11.009712 9.277493 10.904836 7.065704 8.938845 39 H 9.467735 7.466282 9.520672 5.037341 8.088522 40 H 7.143614 6.519919 7.581249 2.783129 5.628321 41 H 3.371841 5.124940 4.127956 3.185732 4.516323 42 H 3.388286 7.773962 4.646093 6.937070 6.028472 43 H 2.134547 7.863789 3.942472 6.556776 4.534102 44 H 2.799668 5.165072 2.694393 3.631118 2.580062 45 H 4.099123 4.604423 3.798662 2.526062 3.094572 46 H 4.288520 7.319740 6.177147 2.624132 3.062930 47 H 4.442094 8.545834 6.759365 3.894060 2.514814 48 H 3.111748 7.776607 5.647107 3.725550 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294399 4.960129 4.302277 0.000000 40 H 4.753679 4.298182 4.959722 2.479203 0.000000 41 H 8.257323 8.866665 10.172192 7.450039 5.536436 42 H 11.070704 12.230996 13.937773 11.671739 9.566034 43 H 9.655799 11.097078 13.091929 11.581377 9.260958 44 H 5.955748 7.009138 8.973056 8.261386 6.070423 45 H 4.829041 5.474604 7.277589 6.600997 4.538284 46 H 5.804399 6.861036 8.438288 6.353420 4.009266 47 H 5.388522 6.968887 8.867534 7.527515 5.133029 48 H 6.710711 8.105467 9.918236 8.070875 5.680703 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484779 5.966497 4.506686 0.000000 45 H 4.552396 7.169196 6.066695 1.778073 0.000000 46 H 3.522738 6.479688 6.126833 4.755436 4.377609 47 H 4.896006 6.910721 6.020195 4.915416 4.848546 48 H 3.518281 5.183667 4.622095 4.442301 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929301460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000021 -0.000001 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 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2042 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2417 614. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000082 -0.000003027 -0.000001309 2 9 -0.000000865 -0.000001363 -0.000000228 3 9 0.000001171 0.000002859 0.000000805 4 8 0.000000470 0.000000703 0.000000189 5 7 -0.000001801 0.000000911 0.000000820 6 7 -0.000001995 0.000001107 0.000000884 7 7 -0.000002712 0.000002003 0.000001523 8 7 0.000000489 -0.000000856 -0.000000411 9 7 0.000001232 0.000001276 0.000000132 10 6 -0.000002864 0.000002526 0.000001958 11 6 -0.000002685 0.000001227 0.000001430 12 6 -0.000001611 -0.000000512 0.000000290 13 6 -0.000000163 0.000000260 -0.000000148 14 6 0.000000544 -0.000001192 -0.000000628 15 6 0.000001970 -0.000000779 -0.000000804 16 6 0.000000555 -0.000001512 -0.000000786 17 6 0.000000153 -0.000002671 -0.000001201 18 6 0.000000489 -0.000001542 -0.000000674 19 6 0.000001255 0.000000704 0.000000068 20 6 0.000000712 -0.000000951 -0.000000548 21 6 0.000000216 -0.000001445 -0.000000816 22 6 0.000000571 -0.000000955 -0.000000506 23 6 0.000000809 0.000000277 -0.000000262 24 6 0.000001428 0.000000665 0.000000109 25 6 0.000000981 0.000000270 -0.000000208 26 6 -0.000000135 0.000000443 0.000000252 27 6 0.000000605 0.000001514 0.000000345 28 6 0.000000308 0.000001870 0.000000891 29 6 0.000000146 0.000001167 0.000000378 30 6 -0.000000397 0.000000091 0.000000118 31 6 -0.000000539 -0.000000285 0.000000247 32 1 -0.000002808 0.000002946 0.000001960 33 1 -0.000002594 0.000000782 0.000001039 34 1 0.000000500 0.000000575 0.000000168 35 1 0.000000101 -0.000001676 -0.000000783 36 1 0.000000041 -0.000003290 -0.000001382 37 1 -0.000000281 -0.000002266 -0.000000878 38 1 0.000000075 -0.000001293 -0.000000569 39 1 0.000001790 0.000001579 0.000000160 40 1 0.000001501 0.000000563 -0.000000214 41 1 0.000000862 0.000002044 0.000000552 42 1 0.000000100 0.000001512 0.000000597 43 1 -0.000000798 -0.000000459 0.000000023 44 1 -0.000001872 -0.000000824 0.000000021 45 1 -0.000001432 -0.000000530 0.000000210 46 1 0.000002230 -0.000000202 -0.000000733 47 1 0.000002224 -0.000001649 -0.000001307 48 1 0.000001941 -0.000000593 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 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 0.000000287 RMS 0.000000065 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 30 DE= -3.14D-11 DEPred=-1.01D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00186 0.00269 0.00334 0.00356 Eigenvalues --- 0.00760 0.01007 0.01322 0.01402 0.01635 Eigenvalues --- 0.01756 0.01815 0.01887 0.02091 0.02098 Eigenvalues --- 0.02148 0.02157 0.02163 0.02192 0.02194 Eigenvalues --- 0.02207 0.02212 0.02217 0.02232 0.02238 Eigenvalues --- 0.02248 0.02259 0.02267 0.02284 0.02295 Eigenvalues --- 0.02485 0.02542 0.02726 0.03304 0.04356 Eigenvalues --- 0.04586 0.04897 0.05116 0.05187 0.05558 Eigenvalues --- 0.05651 0.05872 0.06022 0.06738 0.06993 Eigenvalues --- 0.07742 0.08547 0.08720 0.09393 0.12550 Eigenvalues --- 0.14874 0.15318 0.15851 0.15962 0.15972 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16013 0.16027 0.16285 0.17158 0.17822 Eigenvalues --- 0.17967 0.19279 0.21379 0.21762 0.22016 Eigenvalues --- 0.22646 0.22967 0.23010 0.23581 0.23983 Eigenvalues --- 0.24587 0.24606 0.24789 0.24893 0.25011 Eigenvalues --- 0.25100 0.25153 0.25300 0.25961 0.26508 Eigenvalues --- 0.27982 0.29342 0.30211 0.30446 0.31033 Eigenvalues --- 0.33088 0.33780 0.34407 0.34576 0.34618 Eigenvalues --- 0.34669 0.34763 0.35012 0.35272 0.35420 Eigenvalues --- 0.35486 0.35504 0.35517 0.35554 0.35589 Eigenvalues --- 0.35635 0.35782 0.35917 0.36158 0.36881 Eigenvalues --- 0.38662 0.39470 0.40027 0.42109 0.42569 Eigenvalues --- 0.43057 0.43897 0.45818 0.45865 0.46379 Eigenvalues --- 0.46807 0.46943 0.47118 0.47522 0.47697 Eigenvalues --- 0.48030 0.48708 0.49914 0.50604 0.52375 Eigenvalues --- 0.52969 0.53702 0.54179 0.56180 0.60175 Eigenvalues --- 0.64917 0.68070 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.82065887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32973 0.20452 0.46575 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 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-0.00000 0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 -0.00000 0.00000 -0.00000 -3.13602 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.233424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947505 6.664932 2 9 0 -2.011510 10.803129 2.889727 3 9 0 2.350442 9.529466 -0.057385 4 8 0 1.107027 8.410687 4.442222 5 7 0 1.134162 11.170707 5.057500 6 7 0 2.182706 10.901445 5.860917 7 7 0 2.701731 12.555617 4.412701 8 7 0 -0.483064 7.355945 6.490669 9 7 0 3.712683 4.224956 12.039354 10 6 0 3.095475 11.756056 5.439319 11 6 0 1.462209 12.152988 4.199053 12 6 0 -0.086754 10.392950 5.137918 13 6 0 -0.044993 9.172813 4.182697 14 6 0 -1.330242 8.307954 4.366116 15 6 0 -1.303566 7.079368 3.446967 16 6 0 -1.463248 7.860843 5.798748 17 6 0 -2.194696 7.255972 8.035833 18 6 0 -0.875998 7.013157 7.769674 19 6 0 2.938077 4.698258 11.320490 20 6 0 0.107475 6.424447 8.696820 21 6 0 -0.142990 6.372017 10.074299 22 6 0 0.779603 5.803813 10.938402 23 6 0 1.975765 5.285747 10.427666 24 6 0 2.242402 5.340225 9.055328 25 6 0 1.310174 5.907517 8.199278 26 6 0 0.061080 9.664468 2.744106 27 6 0 1.175296 9.353174 1.965817 28 6 0 1.265844 9.842492 0.671815 29 6 0 0.286643 10.641009 0.103422 30 6 0 -0.829850 10.957606 0.870877 31 6 0 -0.920230 10.467496 2.162845 32 1 0 4.075894 11.808839 5.890963 33 1 0 0.774560 12.537121 3.457935 34 1 0 0.973776 7.975265 5.303790 35 1 0 -2.195499 8.928239 4.118762 36 1 0 -2.751209 7.051480 8.938392 37 1 0 -1.057082 6.792576 10.479350 38 1 0 0.584398 5.766356 12.004037 39 1 0 3.171391 4.937464 8.667873 40 1 0 1.505814 5.947205 7.134014 41 1 0 1.965613 8.736372 2.373622 42 1 0 0.400008 11.002635 -0.911416 43 1 0 -1.629127 11.578413 0.483673 44 1 0 -0.935025 11.038171 4.903689 45 1 0 -0.171308 10.052926 6.171591 46 1 0 -0.415635 6.478938 3.655564 47 1 0 -2.191431 6.465183 3.611198 48 1 0 -1.283104 7.385999 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828269 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455272 3.837917 5.507727 2.827900 0.000000 6 N 5.987568 5.140922 6.077562 3.061643 1.348119 7 N 7.641789 5.254075 5.409497 4.441216 2.188838 8 N 2.555509 5.214020 7.458549 2.799465 4.384268 9 N 9.343829 12.639399 13.278728 9.056832 10.180300 10 C 7.260363 5.787035 5.977167 4.017415 2.082106 11 C 6.584036 3.950086 5.078296 3.766975 1.345147 12 C 4.072472 2.987858 5.803163 2.416293 1.449831 13 C 4.022177 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882762 2.440620 3.840138 15 C 3.723283 3.831200 5.624521 2.928123 5.027464 16 C 1.734122 4.173733 7.184903 2.957838 4.272141 17 C 1.716959 6.252862 9.556528 5.014856 5.939437 18 C 2.539534 6.282289 8.832020 4.117938 5.355545 19 C 8.188717 11.525867 12.375052 8.027792 9.185410 20 C 3.984517 7.575308 9.555530 4.800610 6.068420 21 C 4.696665 8.645473 10.901272 6.118743 7.058812 22 C 6.071687 9.877481 11.715603 7.007379 7.969584 23 C 6.755367 10.156790 11.317501 6.807753 8.011226 24 C 6.293536 9.271123 10.030102 5.656639 7.155791 25 C 4.977568 7.949335 9.075966 4.519137 6.132122 26 C 5.240819 2.369259 3.620463 2.355752 2.961765 27 C 6.417434 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036243 4.584291 29 C 7.801850 3.615424 2.349607 4.946974 5.053886 30 C 6.868938 2.344342 3.607701 4.795080 4.629316 31 C 5.549076 1.353477 4.062834 3.679102 3.618572 32 H 8.065706 6.861149 6.599664 4.739247 3.123406 33 H 6.731947 3.330431 4.887419 4.255210 2.134246 34 H 4.165580 4.768275 5.749169 0.974498 3.208931 35 H 2.834423 2.249353 6.202198 3.358447 4.122685 36 H 2.452826 7.156002 10.634437 6.078567 6.864799 37 H 4.417730 8.637004 11.407215 6.614270 7.305206 38 H 6.771102 10.732123 12.757657 8.027869 8.818369 39 H 7.120636 9.729104 9.893967 5.846453 7.485882 40 H 4.918532 7.346124 8.078503 3.670630 5.633384 41 H 6.582503 4.511691 2.585901 2.263260 3.717594 42 H 8.834309 4.505986 2.589167 5.989951 6.016244 43 H 7.291831 2.556634 4.508647 5.761175 5.359280 44 H 4.094760 2.295671 6.138626 3.359553 2.079124 45 H 3.531287 3.836636 6.740428 2.705884 2.048142 46 H 4.207409 4.672467 5.544627 2.582437 5.136146 47 H 3.481086 4.401212 6.593705 3.918598 5.940818 48 H 4.619246 3.528225 4.881590 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480344 6.441852 0.000000 9 N 9.224392 11.339654 7.628583 0.000000 10 C 1.319565 1.359512 5.768211 10.032890 0.000000 11 C 2.201651 1.320671 5.661026 11.374913 2.088868 12 C 2.435517 3.602599 3.348192 10.005483 3.474980 13 C 3.281346 4.363572 2.969790 10.016410 4.256146 14 C 4.615347 5.856758 2.477449 10.048907 5.712105 15 C 5.708723 6.853054 3.164465 10.350823 6.722532 16 C 4.747853 6.427214 1.301705 8.885667 6.006982 17 C 6.097653 8.073928 2.308074 7.753216 7.414752 18 C 5.302623 7.401910 1.381215 6.860045 6.610465 19 C 8.298014 10.464773 6.488041 1.157927 9.188333 20 C 5.691435 7.916760 2.466481 5.385890 6.925714 21 C 6.608871 8.853420 3.731779 4.830893 7.807598 22 C 7.330443 9.584686 4.877066 3.508253 8.428071 23 C 7.241138 9.463500 5.082471 2.596093 8.246348 24 C 6.413656 8.592255 4.250737 3.508555 7.413916 25 C 5.582880 7.776363 2.869319 4.832105 6.708955 26 C 3.968113 4.256289 4.434197 11.372076 4.565793 27 C 4.310895 4.309627 5.216643 11.585037 4.639627 28 C 5.374830 4.839116 6.565109 12.913739 5.453289 29 C 6.067259 5.297949 7.223643 13.977480 6.132264 30 C 5.829163 5.250735 6.683882 13.809346 6.075882 31 C 4.846882 4.747706 5.348170 12.568954 5.340557 32 H 2.099626 2.152036 6.400938 9.769847 1.080737 33 H 3.229959 2.150793 6.133814 12.303064 3.150014 34 H 3.214721 4.975891 1.978541 8.181335 4.337552 35 H 5.108554 6.101404 3.321218 10.943640 6.142867 36 H 6.973994 8.972845 3.350899 7.706302 8.280112 37 H 6.979179 9.173088 4.068962 5.637104 8.202547 38 H 8.164658 10.402189 5.836394 3.487595 9.234584 39 H 6.665251 8.738611 4.893293 3.488201 7.544702 40 H 5.159792 7.246162 2.520730 5.647900 6.256338 41 H 4.110462 4.391623 4.985146 10.808862 4.448997 42 H 7.003767 6.004657 8.298737 14.987768 6.940102 43 H 6.625942 5.928619 7.431467 14.701769 6.849222 44 H 3.264234 3.971109 4.035041 10.905906 4.128824 45 H 2.521484 4.196607 2.733625 9.136808 3.756161 46 H 5.583325 6.871481 2.968418 9.613084 6.584652 47 H 6.623800 7.853587 3.464582 10.531428 7.699788 48 H 6.029635 6.830790 4.169462 11.308867 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550136 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827243 3.914047 2.551042 1.534591 0.000000 16 C 5.435056 2.956856 2.518796 1.506663 2.483360 17 C 7.216273 4.762557 4.810629 3.914175 4.677925 18 C 6.680899 4.355691 4.268617 3.669747 4.344306 19 C 10.414703 8.933270 8.936914 8.922542 9.254922 20 C 7.408198 5.334091 5.287161 4.936560 5.475483 21 C 8.397310 6.367018 6.524189 6.143352 6.765265 22 C 9.284223 7.446903 7.594055 7.342827 7.879609 23 C 9.285384 7.636684 7.628393 7.536962 7.918412 24 C 8.402728 6.804491 6.607832 6.599993 6.859462 25 C 7.418276 5.607355 5.350846 5.237081 5.548814 26 C 3.205116 2.506567 1.523982 2.531171 3.006495 27 C 3.592856 3.568771 2.536965 3.623761 3.675426 28 C 4.221179 4.698787 3.806975 4.768892 4.683822 29 C 4.521308 5.054415 4.348111 5.121330 5.137445 30 C 4.214170 4.367913 3.843128 4.414492 4.679890 31 C 3.558517 3.090518 2.553830 3.112256 3.643532 32 H 3.132467 4.460882 5.181556 6.618736 7.568329 33 H 1.081515 2.856865 3.537727 4.810493 5.840017 34 H 4.348837 2.645267 1.931026 2.509664 3.071923 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138772 5.719120 5.868585 4.950109 5.679102 37 H 8.632669 6.514224 6.807179 6.304174 7.042543 38 H 10.123112 8.306588 8.554148 8.274261 8.860692 39 H 8.657682 7.269004 6.957020 7.080256 7.202143 40 H 6.864958 5.126921 4.638947 4.612766 4.771659 41 H 3.906262 3.820706 2.739667 3.875079 3.819066 42 H 5.344949 6.099434 5.431046 6.173121 6.106529 43 H 4.867293 5.044426 4.688195 5.085135 5.397083 44 H 2.736066 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001376 4.198216 2.769875 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765106 2.455004 2.421152 25 C 4.155706 3.758877 2.487237 3.722142 1.400446 26 C 3.861020 6.236325 5.758811 10.319627 6.777514 27 C 4.886750 7.252598 6.585457 10.596487 7.417822 28 C 6.136801 8.537808 7.935504 11.943776 8.799179 29 C 6.574814 8.974333 8.560635 12.967999 9.573818 30 C 5.854490 8.179332 7.946962 12.750337 9.092496 31 C 4.506584 6.813965 6.585662 11.490565 7.752113 32 H 6.802740 8.040482 7.144884 9.018578 7.253472 33 H 5.688125 7.593692 7.199279 11.311425 8.078100 34 H 2.489410 4.245074 3.229226 7.127267 3.829905 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818111 2.734900 2.724663 4.588571 2.160816 38 H 6.861876 5.068429 4.649419 2.673550 3.405616 39 H 6.185297 5.879613 4.636445 2.673580 3.405810 40 H 3.776278 4.027396 2.685767 4.597589 2.150692 41 H 4.924950 7.180556 6.337318 9.864000 6.984305 42 H 7.639953 10.041077 9.638748 13.993087 10.647234 43 H 6.488287 8.720004 8.631024 13.624701 9.850632 44 H 3.342987 5.069726 4.941467 9.816860 6.063093 45 H 2.571643 3.923321 3.505803 8.053068 4.429488 46 H 2.756881 4.791199 4.174114 8.553905 5.068617 47 H 2.695087 4.494747 4.395857 9.426932 5.581235 48 H 3.437677 5.711752 5.399176 10.229320 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086661 9.048553 7.955423 6.740461 27 C 8.739145 9.657216 9.422717 8.216060 7.123677 28 C 10.121053 11.043105 10.790947 9.565948 8.494038 29 C 10.854827 11.875953 11.752531 10.585836 9.433793 30 C 10.305454 11.423965 11.461835 10.391291 9.153609 31 C 8.942492 10.082151 10.175685 9.154096 7.887118 32 H 8.053467 8.508967 8.218451 7.430873 6.913980 33 H 9.089922 10.064534 10.129287 9.234754 8.168161 34 H 5.155127 6.041669 5.872955 4.756773 3.573877 35 H 6.798198 8.069744 8.394609 7.545760 6.169694 36 H 2.924852 4.245391 5.261182 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130278 8.762108 7.500375 6.509246 42 H 11.934128 12.945657 12.796117 11.610051 10.478233 43 H 11.013414 12.183979 12.307554 11.286142 10.016442 44 H 7.009674 8.170447 8.489841 7.732964 6.498110 45 H 5.364795 6.456135 6.741668 6.029219 4.846722 46 H 6.425413 7.411081 7.280376 6.125298 4.893902 47 H 6.780595 7.934253 8.075941 7.110763 5.798509 48 H 7.825689 8.926533 8.915945 7.805372 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533513 5.463564 6.245191 7.015546 7.070515 33 H 3.044789 3.539000 3.907025 3.884078 3.429558 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287376 8.326586 9.605350 10.008494 9.167019 37 H 8.326586 9.166265 10.530228 11.147910 10.474820 38 H 10.060589 10.676155 12.062276 12.863729 12.365129 39 H 8.192046 8.270457 9.572218 10.686535 10.632271 40 H 5.930986 6.198397 7.549229 8.540925 8.353821 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990458 4.917543 4.969182 4.034987 45 H 3.457247 4.471188 5.688341 6.113774 5.417535 46 H 3.347478 3.694257 4.800377 5.516678 5.290039 47 H 4.007627 4.731027 5.656761 5.990231 5.435543 48 H 2.667863 3.178204 3.938776 4.281113 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972023 4.165192 0.000000 34 H 4.434412 4.966307 4.925180 0.000000 35 H 2.796646 7.125232 4.720378 3.515218 0.000000 36 H 7.805747 8.861638 8.518140 5.285757 5.201911 37 H 9.093295 8.518429 9.254997 5.684150 6.805448 38 H 11.009708 9.277490 10.904828 7.065706 8.938842 39 H 9.467736 7.466268 9.520664 5.037341 8.088524 40 H 7.143616 6.519911 7.581245 2.783130 5.628324 41 H 3.371841 5.124942 4.127958 3.185735 4.516324 42 H 3.388286 7.773961 4.646092 6.937072 6.028471 43 H 2.134547 7.863788 3.942470 6.556776 4.534101 44 H 2.799663 5.165070 2.694390 3.631115 2.580061 45 H 4.099121 4.604423 3.798660 2.526059 3.094572 46 H 4.288521 7.319746 6.177151 2.624139 3.062930 47 H 4.442092 8.545838 6.759365 3.894066 2.514813 48 H 3.111748 7.776608 5.647108 3.725553 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866671 10.172200 7.450048 5.536443 42 H 11.070705 12.230995 13.937774 11.671746 9.566040 43 H 9.655799 11.097072 13.091924 11.581378 9.260961 44 H 5.955758 7.009134 8.973050 8.261378 6.070418 45 H 4.829053 5.474601 7.277582 6.600986 4.538275 46 H 5.804393 6.861040 8.438296 6.353436 4.009280 47 H 5.388515 6.968891 8.867544 7.527533 5.133045 48 H 6.710707 8.105469 9.918241 8.070887 5.680714 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552397 7.169194 6.066692 1.778074 0.000000 46 H 3.522744 6.479692 6.126834 4.755437 4.377610 47 H 4.896009 6.910721 6.020193 4.915415 4.848547 48 H 3.518282 5.183668 4.622094 4.442299 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928128636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000015 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1443 955. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 -0.000000056 -0.000002918 -0.000001219 2 9 -0.000001041 -0.000001299 -0.000000272 3 9 0.000001008 0.000002891 0.000000936 4 8 0.000000410 0.000000880 0.000000251 5 7 -0.000002062 0.000000699 0.000000925 6 7 -0.000002160 0.000001498 0.000001199 7 7 -0.000002895 0.000002232 0.000001683 8 7 0.000000567 -0.000000923 -0.000000519 9 7 0.000001310 0.000001215 0.000000161 10 6 -0.000002572 0.000002159 0.000001608 11 6 -0.000002538 0.000001136 0.000001212 12 6 -0.000001274 -0.000000179 0.000000285 13 6 -0.000000085 -0.000000097 0.000000071 14 6 0.000000513 -0.000001054 -0.000000646 15 6 0.000001825 -0.000000911 -0.000000910 16 6 0.000000562 -0.000001569 -0.000000648 17 6 0.000000173 -0.000002645 -0.000001113 18 6 0.000000523 -0.000001458 -0.000000931 19 6 0.000001116 0.000000786 -0.000000013 20 6 0.000000585 -0.000000919 -0.000000536 21 6 0.000000189 -0.000001440 -0.000000640 22 6 0.000000315 -0.000000857 -0.000000430 23 6 0.000000977 0.000000189 -0.000000163 24 6 0.000001376 0.000000730 -0.000000185 25 6 0.000001246 0.000000158 -0.000000283 26 6 0.000000009 0.000000409 0.000000168 27 6 0.000000461 0.000001492 0.000000513 28 6 0.000000590 0.000001863 0.000000525 29 6 0.000000037 0.000001173 0.000000514 30 6 -0.000000458 0.000000103 0.000000161 31 6 -0.000000399 -0.000000282 -0.000000042 32 1 -0.000002803 0.000002931 0.000002012 33 1 -0.000002590 0.000000831 0.000001071 34 1 0.000000516 0.000000559 0.000000076 35 1 0.000000120 -0.000001774 -0.000000747 36 1 0.000000010 -0.000003303 -0.000001360 37 1 -0.000000263 -0.000002274 -0.000000856 38 1 0.000000042 -0.000001290 -0.000000541 39 1 0.000001844 0.000001562 0.000000137 40 1 0.000001528 0.000000561 -0.000000168 41 1 0.000000870 0.000002024 0.000000607 42 1 0.000000132 0.000001502 0.000000579 43 1 -0.000000813 -0.000000465 0.000000043 44 1 -0.000001850 -0.000000925 0.000000162 45 1 -0.000001520 -0.000000572 0.000000157 46 1 0.000002270 -0.000000195 -0.000000714 47 1 0.000002304 -0.000001619 -0.000001314 48 1 0.000001949 -0.000000613 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 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 0.000000126 RMS 0.000000028 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= 4.37D-11 DEPred=-1.23D-11 R=-3.54D+00 Trust test=-3.54D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00113 0.00153 0.00251 0.00358 0.00547 Eigenvalues --- 0.00830 0.00994 0.01288 0.01368 0.01635 Eigenvalues --- 0.01747 0.01813 0.01873 0.02069 0.02100 Eigenvalues --- 0.02150 0.02158 0.02187 0.02190 0.02194 Eigenvalues --- 0.02204 0.02211 0.02220 0.02228 0.02233 Eigenvalues --- 0.02240 0.02265 0.02273 0.02282 0.02316 Eigenvalues --- 0.02485 0.02528 0.02736 0.03555 0.04448 Eigenvalues --- 0.04693 0.04955 0.05033 0.05475 0.05508 Eigenvalues --- 0.05665 0.05931 0.06467 0.06939 0.07701 Eigenvalues --- 0.08065 0.08246 0.08609 0.09486 0.12622 Eigenvalues --- 0.13977 0.15613 0.15824 0.15969 0.15990 Eigenvalues --- 0.16000 0.16000 0.16004 0.16004 0.16009 Eigenvalues --- 0.16020 0.16059 0.16221 0.17259 0.17741 Eigenvalues --- 0.18763 0.19349 0.21473 0.21938 0.22066 Eigenvalues --- 0.22594 0.22877 0.23114 0.23472 0.23894 Eigenvalues --- 0.24145 0.24642 0.24846 0.24885 0.24983 Eigenvalues --- 0.25060 0.25159 0.25345 0.25963 0.27193 Eigenvalues --- 0.28041 0.29322 0.29867 0.30575 0.30997 Eigenvalues --- 0.32948 0.33525 0.34087 0.34530 0.34595 Eigenvalues --- 0.34698 0.34815 0.34959 0.35385 0.35443 Eigenvalues --- 0.35488 0.35499 0.35538 0.35564 0.35623 Eigenvalues --- 0.35643 0.35788 0.36098 0.36194 0.37349 Eigenvalues --- 0.38926 0.39424 0.40053 0.42133 0.42560 Eigenvalues --- 0.42994 0.43904 0.45817 0.46059 0.46340 Eigenvalues --- 0.46766 0.47001 0.47529 0.47595 0.47679 Eigenvalues --- 0.48010 0.49552 0.50278 0.51221 0.52092 Eigenvalues --- 0.53122 0.53651 0.54172 0.56110 0.60039 Eigenvalues --- 0.64495 0.67016 1.29733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.33054955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13356396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11259 D5 1.23695 0.00000 0.00000 0.00001 0.00001 1.23696 D6 -0.88286 -0.00000 0.00000 0.00001 0.00001 -0.88285 D7 -2.98104 0.00000 0.00000 0.00001 0.00001 -2.98103 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 -0.00000 0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 0.00000 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0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.004750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.947536 6.664946 2 9 0 -2.011515 10.803117 2.889711 3 9 0 2.350458 9.529461 -0.057373 4 8 0 1.107032 8.410707 4.442237 5 7 0 1.134144 11.170731 5.057499 6 7 0 2.182688 10.901480 5.860920 7 7 0 2.701707 12.555645 4.412695 8 7 0 -0.483061 7.355945 6.490671 9 7 0 3.712669 4.224897 12.039334 10 6 0 3.095453 11.756092 5.439317 11 6 0 1.462187 12.153008 4.199046 12 6 0 -0.086767 10.392965 5.137916 13 6 0 -0.044992 9.172823 4.182702 14 6 0 -1.330235 8.307955 4.366120 15 6 0 -1.303546 7.079365 3.446978 16 6 0 -1.463243 7.860851 5.798754 17 6 0 -2.194685 7.255999 8.035845 18 6 0 -0.875992 7.013166 7.769679 19 6 0 2.938067 4.698213 11.320476 20 6 0 0.107478 6.424445 8.696821 21 6 0 -0.142973 6.372037 10.074304 22 6 0 0.779616 5.803819 10.938402 23 6 0 1.975760 5.285718 10.427657 24 6 0 2.242382 5.340174 9.055315 25 6 0 1.310159 5.907480 8.199270 26 6 0 0.061084 9.664469 2.744108 27 6 0 1.175305 9.353178 1.965826 28 6 0 1.265855 9.842486 0.671820 29 6 0 0.286650 10.640991 0.103417 30 6 0 -0.829848 10.957586 0.870865 31 6 0 -0.920230 10.467486 2.162836 32 1 0 4.075872 11.808883 5.890963 33 1 0 0.774538 12.537132 3.457925 34 1 0 0.973777 7.975280 5.303801 35 1 0 -2.195496 8.928233 4.118759 36 1 0 -2.751196 7.051514 8.938408 37 1 0 -1.057049 6.792624 10.479360 38 1 0 0.584424 5.766379 12.004040 39 1 0 3.171357 4.937384 8.667854 40 1 0 1.505786 5.947150 7.134003 41 1 0 1.965625 8.736384 2.373639 42 1 0 0.400017 11.002609 -0.911424 43 1 0 -1.629129 11.578384 0.483653 44 1 0 -0.935041 11.038178 4.903680 45 1 0 -0.171323 10.052946 6.171590 46 1 0 -0.415608 6.478946 3.655580 47 1 0 -2.191403 6.465171 3.611212 48 1 0 -1.283085 7.385989 2.398803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660517 4.226026 4.800438 0.000000 5 N 5.455250 3.837918 5.507731 2.827899 0.000000 6 N 5.987546 5.140924 6.077563 3.061641 1.348120 7 N 7.641767 5.254074 5.409498 4.441212 2.188838 8 N 2.555509 5.214028 7.458544 2.799465 4.384282 9 N 9.343828 12.639417 13.278718 9.056834 10.180345 10 C 7.260341 5.787036 5.977165 4.017410 2.082107 11 C 6.584015 3.950085 5.078299 3.766973 1.345147 12 C 4.072452 2.987860 5.803165 2.416293 1.449831 13 C 4.022168 2.863023 4.882992 1.405468 2.479368 14 C 2.842629 2.978214 5.882760 2.440620 3.840137 15 C 3.723298 3.831201 5.624517 2.928122 5.027463 16 C 1.734122 4.173735 7.184901 2.957836 4.272140 17 C 1.716959 6.252863 9.556523 5.014849 5.939425 18 C 2.539534 6.282295 8.832014 4.117934 5.355550 19 C 8.188715 11.525884 12.375043 8.027794 9.185451 20 C 3.984517 7.575318 9.555522 4.800608 6.068438 21 C 4.696666 8.645479 10.901257 6.118732 7.058812 22 C 6.071687 9.877491 11.715589 7.007370 7.969595 23 C 6.755366 10.156805 11.317492 6.807754 8.011261 24 C 6.293534 9.271142 10.030100 5.656650 7.155846 25 C 4.977566 7.949352 9.075964 4.519149 6.132171 26 C 5.240814 2.369259 3.620463 2.355752 2.961766 27 C 6.417431 3.621010 2.346358 2.650570 3.586591 28 C 7.575745 4.072224 1.343901 4.036242 4.584295 29 C 7.801847 3.615423 2.349606 4.946974 5.053890 30 C 6.868935 2.344342 3.607701 4.795080 4.629319 31 C 5.549071 1.353477 4.062833 3.679102 3.618574 32 H 8.065685 6.861149 6.599661 4.739242 3.123406 33 H 6.731927 3.330431 4.887425 4.255209 2.134246 34 H 4.165571 4.768277 5.749166 0.974498 3.208939 35 H 2.834423 2.249355 6.202197 3.358447 4.122685 36 H 2.452827 7.156003 10.634433 6.078560 6.864784 37 H 4.417732 8.637004 11.407196 6.614250 7.305185 38 H 6.771103 10.732130 12.757639 8.027855 8.818370 39 H 7.120633 9.729128 9.893970 5.846474 7.485954 40 H 4.918529 7.346145 8.078509 3.670658 5.633452 41 H 6.582499 4.511692 2.585902 2.263259 3.717595 42 H 8.834307 4.505986 2.589167 5.989950 6.016248 43 H 7.291828 2.556633 4.508647 5.761175 5.359284 44 H 4.094739 2.295674 6.138629 3.359553 2.079124 45 H 3.531261 3.836639 6.740430 2.705883 2.048143 46 H 4.207425 4.672465 5.544618 2.582434 5.136142 47 H 3.481108 4.401216 6.593701 3.918596 5.940817 48 H 4.619258 3.528224 4.881589 3.307315 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480360 6.441864 0.000000 9 N 9.224446 11.339711 7.628582 0.000000 10 C 1.319565 1.359512 5.768224 10.032950 0.000000 11 C 2.201651 1.320671 5.661038 11.374960 2.088868 12 C 2.435518 3.602599 3.348206 10.005516 3.474980 13 C 3.281345 4.363569 2.969793 10.016419 4.256143 14 C 4.615347 5.856756 2.477448 10.048904 5.712103 15 C 5.708722 6.853051 3.164453 10.350796 6.722528 16 C 4.747852 6.427212 1.301705 8.885666 6.006980 17 C 6.097641 8.073916 2.308075 7.753215 7.414740 18 C 5.302629 7.401915 1.381215 6.860044 6.610470 19 C 8.298064 10.464824 6.488040 1.157927 9.188387 20 C 5.691456 7.916778 2.466481 5.385889 6.925735 21 C 6.608870 8.853419 3.731777 4.830893 7.807597 22 C 7.330455 9.584698 4.877064 3.508254 8.428084 23 C 7.241180 9.463542 5.082470 2.596092 8.246393 24 C 6.413724 8.592318 4.250738 3.508554 7.413986 25 C 5.582941 7.776417 2.869320 4.832104 6.709015 26 C 3.968112 4.256286 4.434198 11.372082 4.565789 27 C 4.310895 4.309625 5.216640 11.585035 4.639623 28 C 5.374831 4.839116 6.565106 12.913736 5.453287 29 C 6.067261 5.297950 7.223642 13.977481 6.132263 30 C 5.829165 5.250736 6.683884 13.809354 6.075883 31 C 4.846883 4.747705 5.348173 12.568965 5.340556 32 H 2.099626 2.152036 6.400951 9.769915 1.080737 33 H 3.229959 2.150793 6.133825 12.303108 3.150014 34 H 3.214731 4.975898 1.978538 8.181339 4.337559 35 H 5.108554 6.101403 3.321219 10.943642 6.142867 36 H 6.973978 8.972830 3.350900 7.706300 8.280097 37 H 6.979153 9.173063 4.068960 5.637105 8.202520 38 H 8.164657 10.402189 5.836392 3.487597 9.234583 39 H 6.665342 8.738698 4.893294 3.488199 7.544799 40 H 5.159876 7.246237 2.520732 5.647899 6.256422 41 H 4.110461 4.391619 4.985140 10.808854 4.448992 42 H 7.003769 6.004659 8.298735 14.987768 6.940102 43 H 6.625945 5.928621 7.431469 14.701780 6.849223 44 H 3.264235 3.971109 4.035055 10.905942 4.128825 45 H 2.521487 4.196608 2.733644 9.136847 3.756163 46 H 5.583321 6.871474 2.968403 9.613051 6.584645 47 H 6.623798 7.853584 3.464564 10.531389 7.699784 48 H 6.029637 6.830789 4.169452 11.308842 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754994 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551042 1.534591 0.000000 16 C 5.435054 2.956855 2.518795 1.506663 2.483360 17 C 7.216262 4.762548 4.810624 3.914175 4.677930 18 C 6.680904 4.355697 4.268616 3.669745 4.344299 19 C 10.414746 8.933300 8.936923 8.922539 9.254898 20 C 7.408215 5.334106 5.287164 4.936558 5.475469 21 C 8.397310 6.367020 6.524184 6.143349 6.765256 22 C 9.284235 7.446913 7.594053 7.342824 7.879595 23 C 9.285420 7.636711 7.628400 7.536959 7.918390 24 C 8.402783 6.804531 6.607847 6.599990 6.859434 25 C 7.418323 5.607394 5.350861 5.237080 5.548788 26 C 3.205114 2.506568 1.523982 2.531171 3.006494 27 C 3.592857 3.568772 2.536965 3.623760 3.675424 28 C 4.221182 4.698790 3.806975 4.768891 4.683819 29 C 4.521312 5.054418 4.348111 5.121329 5.137441 30 C 4.214172 4.367916 3.843129 4.414492 4.679887 31 C 3.558518 3.090520 2.553831 3.112256 3.643530 32 H 3.132468 4.460882 5.181553 6.618734 7.568325 33 H 1.081515 2.856864 3.537726 4.810492 5.840015 34 H 4.348843 2.645274 1.931026 2.509660 3.071914 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138758 5.719109 5.868579 4.950110 5.679108 37 H 8.632648 6.514209 6.807166 6.304170 7.042541 38 H 10.123113 8.306591 8.554142 8.274258 8.860681 39 H 8.657755 7.269057 6.957042 7.080254 7.202110 40 H 6.865023 5.126973 4.638972 4.612765 4.771626 41 H 3.906261 3.820707 2.739666 3.875078 3.819063 42 H 5.344953 6.099438 5.431047 6.173119 6.106524 43 H 4.867296 5.044429 4.688196 5.085134 5.397080 44 H 2.736066 1.091209 2.188959 2.810563 4.234380 45 H 3.312031 1.091442 2.178589 2.765464 4.188988 46 H 6.001371 4.198214 2.769872 2.164875 1.091994 47 H 6.785703 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239791 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539915 4.939359 3.765106 2.455004 2.421152 25 C 4.155706 3.758875 2.487237 3.722141 1.400446 26 C 3.861020 6.236321 5.758810 10.319632 6.777515 27 C 4.886748 7.252594 6.585452 10.596485 7.417818 28 C 6.136799 8.537805 7.935500 11.943772 8.799175 29 C 6.574813 8.974331 8.560633 12.968000 9.573817 30 C 5.854489 8.179331 7.946962 12.750345 9.092499 31 C 4.506585 6.813965 6.585664 11.490575 7.752117 32 H 6.802739 8.040470 7.144889 9.018638 7.253494 33 H 5.688124 7.593682 7.199283 11.311464 8.078116 34 H 2.489405 4.245066 3.229221 7.127270 3.829902 35 H 2.120822 4.259100 4.328717 9.803635 5.703622 36 H 3.488735 1.079879 2.209929 6.601513 2.936596 37 H 4.818109 2.734904 2.724663 4.588571 2.160816 38 H 6.861874 5.068430 4.649419 2.673551 3.405616 39 H 6.185298 5.879610 4.636445 2.673579 3.405810 40 H 3.776278 4.027393 2.685767 4.597589 2.150692 41 H 4.924947 7.180550 6.337311 9.863993 6.984297 42 H 7.639952 10.041075 9.638745 13.993087 10.647232 43 H 6.488287 8.720004 8.631026 13.624711 9.850636 44 H 3.342987 5.069718 4.941473 9.816893 6.063110 45 H 2.571642 3.923309 3.505810 8.053104 4.429508 46 H 2.756882 4.791205 4.174106 8.553875 5.068600 47 H 2.695085 4.494752 4.395846 9.426895 5.581213 48 H 3.437677 5.711756 5.399170 10.229297 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386971 0.000000 26 C 8.038254 9.086658 9.048557 7.955434 6.740471 27 C 8.739134 9.657206 9.422714 8.216064 7.123682 28 C 10.121043 11.043095 10.790943 9.565950 8.494041 29 C 10.854821 11.875948 11.752531 10.585841 9.433798 30 C 10.305452 11.423965 11.461841 10.391301 9.153618 31 C 8.942491 10.082153 10.175694 9.154109 7.887130 32 H 8.053465 8.508980 8.218501 7.430950 6.914045 33 H 9.089924 10.064545 10.129320 9.234802 8.168203 34 H 5.155116 6.041661 5.872957 4.756785 3.573890 35 H 6.798199 8.069745 8.394611 7.545762 6.169695 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409612 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326858 9.130264 8.762101 7.500376 6.509248 42 H 11.934122 12.945651 12.796116 11.610055 10.478237 43 H 11.013415 12.183982 12.307563 11.286153 10.016452 44 H 7.009679 8.170461 8.489870 7.733004 6.498146 45 H 5.364799 6.456149 6.741701 6.029267 4.846768 46 H 6.425401 7.411063 7.280348 6.125264 4.893870 47 H 6.780583 7.934234 8.075908 7.110720 5.798469 48 H 7.825681 8.926520 8.915925 7.805347 6.523521 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533510 5.463559 6.245187 7.015545 7.070515 33 H 3.044790 3.539003 3.907031 3.884084 3.429562 34 H 3.199749 3.616807 5.002700 5.884059 5.638983 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287373 8.326581 9.605347 10.008492 9.167018 37 H 8.326574 9.166248 10.530213 11.147899 10.474813 38 H 10.060583 10.676141 12.062263 12.863722 12.365127 39 H 8.192063 8.270467 9.572226 10.686545 10.632286 40 H 5.931004 6.198411 7.549239 8.540935 8.353834 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746469 3.990460 4.917546 4.969186 4.034991 45 H 3.457248 4.471190 5.688343 6.113777 5.417538 46 H 3.347473 3.694250 4.800369 5.516670 5.290033 47 H 4.007628 4.731026 5.656758 5.990229 5.435543 48 H 2.667864 3.178205 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972025 4.165193 0.000000 34 H 4.434412 4.966314 4.925186 0.000000 35 H 2.796647 7.125231 4.720377 3.515215 0.000000 36 H 7.805746 8.861621 8.518128 5.285748 5.201912 37 H 9.093289 8.518399 9.254979 5.684131 6.805449 38 H 11.009708 9.277488 10.904831 7.065695 8.938844 39 H 9.467754 7.466376 9.520729 5.037363 8.088526 40 H 7.143633 6.520000 7.581302 2.783161 5.628325 41 H 3.371840 5.124936 4.127960 3.185732 4.516323 42 H 3.388286 7.773960 4.646099 6.937070 6.028471 43 H 2.134547 7.863788 3.942474 6.556775 4.534101 44 H 2.799666 5.165072 2.694389 3.631120 2.580061 45 H 4.099124 4.604426 3.798660 2.526066 3.094571 46 H 4.288517 7.319738 6.177147 2.624126 3.062930 47 H 4.442094 8.545834 6.759366 3.894054 2.514815 48 H 3.111746 7.776606 5.647108 3.725548 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294392 4.960129 4.302277 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257322 8.866649 10.172181 7.450056 5.536456 42 H 11.070704 12.230984 13.937766 11.671754 9.566049 43 H 9.655800 11.097069 13.091926 11.581394 9.260974 44 H 5.955748 7.009125 8.973057 8.261428 6.070465 45 H 4.829038 5.474586 7.277587 6.601046 4.538336 46 H 5.804401 6.861036 8.438282 6.353395 4.009238 47 H 5.388523 6.968891 8.867530 7.527481 5.132993 48 H 6.710712 8.105466 9.918231 8.070857 5.680686 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484777 5.966496 4.506686 0.000000 45 H 4.552397 7.169197 6.066695 1.778073 0.000000 46 H 3.522736 6.479683 6.126828 4.755435 4.377609 47 H 4.896006 6.910719 6.020193 4.915416 4.848545 48 H 3.518283 5.183664 4.622091 4.442300 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924002981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000016 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 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000125 -0.000003073 -0.000001291 2 9 -0.000000806 -0.000001383 -0.000000253 3 9 0.000001169 0.000002847 0.000000808 4 8 0.000000521 0.000000792 0.000000162 5 7 -0.000001622 0.000001024 0.000001075 6 7 -0.000001977 0.000000932 0.000000964 7 7 -0.000002628 0.000002152 0.000001424 8 7 0.000000628 -0.000000818 -0.000000488 9 7 0.000001351 0.000001320 0.000000282 10 6 -0.000003216 0.000002449 0.000001893 11 6 -0.000002513 0.000001244 0.000001288 12 6 -0.000001587 -0.000000440 0.000000262 13 6 -0.000000187 0.000000203 -0.000000228 14 6 0.000000430 -0.000001148 -0.000000649 15 6 0.000001960 -0.000000842 -0.000000839 16 6 0.000000351 -0.000001436 -0.000000977 17 6 0.000000191 -0.000002680 -0.000001314 18 6 0.000000327 -0.000001608 -0.000000368 19 6 0.000000932 0.000000763 -0.000000305 20 6 0.000000671 -0.000000947 -0.000000555 21 6 0.000000170 -0.000001486 -0.000000754 22 6 0.000000693 -0.000001078 -0.000000521 23 6 0.000000942 0.000000269 -0.000000162 24 6 0.000001531 0.000000650 0.000000342 25 6 0.000001036 0.000000277 -0.000000224 26 6 -0.000000138 0.000000407 0.000000248 27 6 0.000000567 0.000001503 0.000000312 28 6 0.000000363 0.000001862 0.000000905 29 6 0.000000129 0.000001152 0.000000423 30 6 -0.000000401 0.000000138 0.000000086 31 6 -0.000000651 -0.000000244 0.000000281 32 1 -0.000002841 0.000002933 0.000001947 33 1 -0.000002638 0.000000838 0.000001070 34 1 0.000000589 0.000000493 0.000000248 35 1 0.000000113 -0.000001714 -0.000000739 36 1 0.000000080 -0.000003255 -0.000001419 37 1 -0.000000303 -0.000002320 -0.000000901 38 1 0.000000037 -0.000001311 -0.000000605 39 1 0.000001777 0.000001664 0.000000154 40 1 0.000001523 0.000000624 -0.000000248 41 1 0.000000872 0.000001997 0.000000552 42 1 0.000000107 0.000001532 0.000000586 43 1 -0.000000773 -0.000000437 0.000000033 44 1 -0.000001884 -0.000000851 0.000000098 45 1 -0.000001395 -0.000000558 0.000000187 46 1 0.000002221 -0.000000228 -0.000000731 47 1 0.000002225 -0.000001638 -0.000001313 48 1 0.000001930 -0.000000569 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000122 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 32 DE= -4.05D-11 DEPred=-5.00D-12 R= 8.09D+00 Trust test= 8.09D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00105 0.00141 0.00254 0.00348 0.00633 Eigenvalues --- 0.00780 0.00999 0.01318 0.01486 0.01639 Eigenvalues --- 0.01772 0.01837 0.01878 0.02080 0.02100 Eigenvalues --- 0.02150 0.02158 0.02181 0.02190 0.02197 Eigenvalues --- 0.02206 0.02213 0.02223 0.02233 0.02240 Eigenvalues --- 0.02254 0.02265 0.02277 0.02291 0.02343 Eigenvalues --- 0.02489 0.02621 0.02743 0.03521 0.04462 Eigenvalues --- 0.04814 0.04948 0.05053 0.05483 0.05555 Eigenvalues --- 0.05659 0.06003 0.06578 0.06997 0.07351 Eigenvalues --- 0.07719 0.08301 0.08601 0.09486 0.12698 Eigenvalues --- 0.14731 0.15602 0.15819 0.15930 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16019 0.16035 0.16140 0.16817 0.17532 Eigenvalues --- 0.18802 0.19769 0.21601 0.21962 0.22042 Eigenvalues --- 0.22584 0.22962 0.23128 0.23551 0.23952 Eigenvalues --- 0.24125 0.24651 0.24802 0.24859 0.24976 Eigenvalues --- 0.25058 0.25118 0.25444 0.25952 0.27227 Eigenvalues --- 0.28045 0.29336 0.29859 0.30596 0.30879 Eigenvalues --- 0.33164 0.34024 0.34179 0.34526 0.34616 Eigenvalues --- 0.34711 0.34869 0.34938 0.35372 0.35431 Eigenvalues --- 0.35479 0.35493 0.35545 0.35552 0.35591 Eigenvalues --- 0.35647 0.35798 0.36069 0.36405 0.37123 Eigenvalues --- 0.39081 0.39213 0.39976 0.42090 0.42562 Eigenvalues --- 0.42999 0.43882 0.45820 0.45991 0.46238 Eigenvalues --- 0.46843 0.46970 0.47016 0.47454 0.47642 Eigenvalues --- 0.48034 0.48628 0.49948 0.50224 0.52310 Eigenvalues --- 0.53171 0.53495 0.54178 0.56151 0.60176 Eigenvalues --- 0.64523 0.67991 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.31211503D-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: 0.10272 0.89728 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 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 -0.00000 0.00000 -0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 0.00000 -0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.329050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947512 6.664937 2 9 0 -2.011513 10.803126 2.889720 3 9 0 2.350446 9.529462 -0.057381 4 8 0 1.107027 8.410696 4.442227 5 7 0 1.134157 11.170715 5.057500 6 7 0 2.182699 10.901455 5.860922 7 7 0 2.701732 12.555617 4.412697 8 7 0 -0.483063 7.355949 6.490671 9 7 0 3.712680 4.224939 12.039347 10 6 0 3.095471 11.756061 5.439320 11 6 0 1.462209 12.152990 4.199048 12 6 0 -0.086759 10.392958 5.137917 13 6 0 -0.044994 9.172819 4.182699 14 6 0 -1.330242 8.307957 4.366119 15 6 0 -1.303563 7.079370 3.446972 16 6 0 -1.463247 7.860848 5.798752 17 6 0 -2.194693 7.255978 8.035836 18 6 0 -0.875996 7.013160 7.769676 19 6 0 2.938076 4.698245 11.320485 20 6 0 0.107477 6.424447 8.696821 21 6 0 -0.142989 6.372013 10.074300 22 6 0 0.779603 5.803805 10.938401 23 6 0 1.975765 5.285739 10.427663 24 6 0 2.242402 5.340222 9.055325 25 6 0 1.310175 5.907518 8.199277 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175298 9.353175 1.965821 28 6 0 1.265847 9.842488 0.671817 29 6 0 0.286644 10.641000 0.103419 30 6 0 -0.829850 10.957597 0.870871 31 6 0 -0.920231 10.467492 2.162841 32 1 0 4.075890 11.808844 5.890967 33 1 0 0.774563 12.537120 3.457927 34 1 0 0.973776 7.975273 5.303795 35 1 0 -2.195500 8.928241 4.118764 36 1 0 -2.751206 7.051486 8.938396 37 1 0 -1.057081 6.792571 10.479352 38 1 0 0.584398 5.766343 12.004035 39 1 0 3.171391 4.937461 8.667869 40 1 0 1.505815 5.947209 7.134013 41 1 0 1.965616 8.736376 2.373629 42 1 0 0.400010 11.002622 -0.911421 43 1 0 -1.629129 11.578401 0.483664 44 1 0 -0.935029 11.038178 4.903683 45 1 0 -0.171316 10.052937 6.171590 46 1 0 -0.415630 6.478944 3.655568 47 1 0 -2.191426 6.465182 3.611205 48 1 0 -1.283104 7.385999 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828271 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660521 4.226026 4.800438 0.000000 5 N 5.455268 3.837921 5.507729 2.827898 0.000000 6 N 5.987561 5.140926 6.077566 3.061641 1.348119 7 N 7.641787 5.254081 5.409493 4.441208 2.188838 8 N 2.555509 5.214023 7.458547 2.799464 4.384270 9 N 9.343829 12.639407 13.278722 9.056832 10.180313 10 C 7.260357 5.787040 5.977167 4.017408 2.082106 11 C 6.584035 3.950091 5.078292 3.766969 1.345147 12 C 4.072470 2.987859 5.803164 2.416293 1.449831 13 C 4.022176 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882762 2.440620 3.840137 15 C 3.723285 3.831198 5.624519 2.928124 5.027463 16 C 1.734123 4.173735 7.184902 2.957837 4.272140 17 C 1.716959 6.252865 9.556526 5.014854 5.939436 18 C 2.539534 6.282293 8.832017 4.117937 5.355547 19 C 8.188716 11.525875 12.375047 8.027792 9.185421 20 C 3.984517 7.575313 9.555526 4.800609 6.068426 21 C 4.696665 8.645481 10.901269 6.118743 7.058820 22 C 6.071687 9.877490 11.715600 7.007379 7.969594 23 C 6.755367 10.156797 11.317496 6.807753 8.011236 24 C 6.293536 9.271127 10.030096 5.656638 7.155799 25 C 4.977568 7.949338 9.075959 4.519136 6.132127 26 C 5.240819 2.369259 3.620463 2.355752 2.961767 27 C 6.417434 3.621010 2.346358 2.650569 3.586590 28 C 7.575747 4.072224 1.343901 4.036242 4.584294 29 C 7.801851 3.615423 2.349607 4.946973 5.053890 30 C 6.868939 2.344342 3.607701 4.795079 4.629320 31 C 5.549077 1.353477 4.062833 3.679102 3.618576 32 H 8.065699 6.861153 6.599665 4.739241 3.123406 33 H 6.731948 3.330438 4.887413 4.255204 2.134246 34 H 4.165577 4.768276 5.749168 0.974498 3.208930 35 H 2.834423 2.249354 6.202199 3.358447 4.122685 36 H 2.452826 7.156006 10.634436 6.078565 6.864798 37 H 4.417731 8.637013 11.407214 6.614269 7.305214 38 H 6.771102 10.732133 12.757654 8.027869 8.818380 39 H 7.120635 9.729108 9.893959 5.846453 7.485890 40 H 4.918532 7.346125 8.078495 3.670628 5.633388 41 H 6.582502 4.511691 2.585901 2.263259 3.717593 42 H 8.834309 4.505986 2.589167 5.989950 6.016248 43 H 7.291833 2.556634 4.508647 5.761175 5.359286 44 H 4.094762 2.295673 6.138626 3.359553 2.079124 45 H 3.531282 3.836636 6.740429 2.705885 2.048142 46 H 4.207412 4.672464 5.544622 2.582437 5.136144 47 H 3.481088 4.401211 6.593704 3.918598 5.940817 48 H 4.619247 3.528220 4.881591 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480344 6.441851 0.000000 9 N 9.224405 11.339664 7.628583 0.000000 10 C 1.319565 1.359512 5.768208 10.032901 0.000000 11 C 2.201651 1.320671 5.661027 11.374924 2.088868 12 C 2.435517 3.602599 3.348197 10.005495 3.474979 13 C 3.281346 4.363568 2.969791 10.016414 4.256143 14 C 4.615346 5.856756 2.477449 10.048907 5.712102 15 C 5.708722 6.853050 3.164463 10.350816 6.722528 16 C 4.747849 6.427212 1.301705 8.885667 6.006978 17 C 6.097648 8.073927 2.308074 7.753216 7.414747 18 C 5.302621 7.401910 1.381215 6.860045 6.610463 19 C 8.298026 10.464782 6.488041 1.157927 9.188342 20 C 5.691438 7.916762 2.466481 5.385890 6.925715 21 C 6.608875 8.853426 3.731779 4.830893 7.807602 22 C 7.330451 9.584694 4.877066 3.508254 8.428077 23 C 7.241147 9.463507 5.082470 2.596093 8.246355 24 C 6.413665 8.592258 4.250737 3.508555 7.413920 25 C 5.582885 7.776364 2.869318 4.832105 6.708956 26 C 3.968115 4.256286 4.434197 11.372078 4.565792 27 C 4.310898 4.309622 5.216641 11.585035 4.639625 28 C 5.374834 4.839114 6.565107 12.913737 5.453290 29 C 6.067265 5.297952 7.223642 13.977480 6.132268 30 C 5.829169 5.250740 6.683882 13.809349 6.075888 31 C 4.846886 4.747709 5.348171 12.568958 5.340561 32 H 2.099626 2.152036 6.400935 9.769857 1.080737 33 H 3.229959 2.150793 6.133816 12.303075 3.150014 34 H 3.214720 4.975885 1.978539 8.181336 4.337546 35 H 5.108553 6.101404 3.321218 10.943641 6.142866 36 H 6.973989 8.972845 3.350900 7.706302 8.280108 37 H 6.979183 9.173095 4.068963 5.637104 8.202551 38 H 8.164666 10.402199 5.836395 3.487596 9.234592 39 H 6.665260 8.738614 4.893292 3.488200 7.544707 40 H 5.159795 7.246160 2.520729 5.647899 6.256337 41 H 4.110463 4.391614 4.985143 10.808858 4.448992 42 H 7.003773 6.004661 8.298735 14.987767 6.940107 43 H 6.625948 5.928627 7.431468 14.701774 6.849229 44 H 3.264234 3.971111 4.035048 10.905921 4.128824 45 H 2.521484 4.196608 2.733632 9.136824 3.756161 46 H 5.583324 6.871474 2.968416 9.613076 6.584646 47 H 6.623798 7.853584 3.464577 10.531416 7.699784 48 H 6.029637 6.830788 4.169460 11.308862 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754994 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551043 1.534591 0.000000 16 C 5.435055 2.956857 2.518796 1.506663 2.483360 17 C 7.216274 4.762559 4.810629 3.914175 4.677925 18 C 6.680901 4.355696 4.268617 3.669747 4.344304 19 C 10.414713 8.933282 8.936917 8.922542 9.254916 20 C 7.408202 5.334098 5.287163 4.936560 5.475480 21 C 8.397318 6.367028 6.524192 6.143353 6.765262 22 C 9.284233 7.446914 7.594058 7.342827 7.879604 23 C 9.285392 7.636695 7.628396 7.536962 7.918406 24 C 8.402734 6.804500 6.607834 6.599992 6.859456 25 C 7.418279 5.607363 5.350848 5.237080 5.548808 26 C 3.205114 2.506567 1.523982 2.531171 3.006494 27 C 3.592852 3.568771 2.536965 3.623761 3.675425 28 C 4.221177 4.698788 3.806975 4.768892 4.683821 29 C 4.521310 5.054416 4.348111 5.121330 5.137442 30 C 4.214174 4.367915 3.843129 4.414492 4.679887 31 C 3.558520 3.090519 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181553 6.618733 7.568325 33 H 1.081515 2.856865 3.537725 4.810492 5.840014 34 H 4.348833 2.645269 1.931026 2.509664 3.071923 35 H 4.876914 2.762401 2.165313 1.092981 2.159902 36 H 8.138773 5.719122 5.868585 4.950109 5.679101 37 H 8.632678 6.514233 6.807182 6.304175 7.042540 38 H 10.123123 8.306600 8.554151 8.274262 8.860687 39 H 8.657686 7.269014 6.957021 7.080254 7.202136 40 H 6.864957 5.126927 4.638946 4.612764 4.771653 41 H 3.906255 3.820706 2.739666 3.875079 3.819066 42 H 5.344951 6.099436 5.431047 6.173120 6.106525 43 H 4.867300 5.044428 4.688195 5.085135 5.397079 44 H 2.736068 1.091209 2.188960 2.810564 4.234381 45 H 3.312031 1.091442 2.178589 2.765463 4.188989 46 H 6.001371 4.198216 2.769874 2.164876 1.091994 47 H 6.785703 4.710402 3.502152 2.169643 1.092016 48 H 5.788078 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939362 3.765106 2.455004 2.421152 25 C 4.155705 3.758877 2.487237 3.722141 1.400446 26 C 3.861020 6.236325 5.758811 10.319629 6.777514 27 C 4.886749 7.252597 6.585455 10.596485 7.417820 28 C 6.136800 8.537808 7.935503 11.943773 8.799177 29 C 6.574814 8.974333 8.560634 12.967999 9.573817 30 C 5.854490 8.179334 7.946963 12.750340 9.092498 31 C 4.506585 6.813967 6.585664 11.490569 7.752115 32 H 6.802735 8.040476 7.144879 9.018586 7.253471 33 H 5.688126 7.593695 7.199282 11.311435 8.078106 34 H 2.489408 4.245072 3.229224 7.127267 3.829904 35 H 2.120821 4.259099 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818112 2.734899 2.724663 4.588571 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185297 5.879613 4.636445 2.673580 3.405810 40 H 3.776277 4.027397 2.685767 4.597589 2.150692 41 H 4.924948 7.180553 6.337315 9.863996 6.984301 42 H 7.639953 10.041077 9.638747 13.993086 10.647233 43 H 6.488288 8.720007 8.631026 13.624705 9.850634 44 H 3.342991 5.069731 4.941474 9.816874 6.063103 45 H 2.571643 3.923321 3.505809 8.053083 4.429498 46 H 2.756882 4.791200 4.174112 8.553898 5.068613 47 H 2.695086 4.494745 4.395852 9.426921 5.581228 48 H 3.437677 5.711752 5.399174 10.229315 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086664 9.048554 7.955423 6.740460 27 C 8.739145 9.657215 9.422715 8.216056 7.123673 28 C 10.121053 11.043104 10.790944 9.565944 8.494034 29 C 10.854829 11.875955 11.752530 10.585833 9.433790 30 C 10.305458 11.423969 11.461837 10.391291 9.153608 31 C 8.942497 10.082156 10.175689 9.154097 7.887119 32 H 8.053468 8.508971 8.218456 7.430875 6.913979 33 H 9.089932 10.064545 10.129296 9.234759 8.168164 34 H 5.155126 6.041669 5.872955 4.756773 3.573876 35 H 6.798199 8.069745 8.394610 7.545760 6.169693 36 H 2.924851 4.245390 5.261182 5.279983 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326871 9.130275 8.762104 7.500370 6.509241 42 H 11.934130 12.945658 12.796116 11.610048 10.478230 43 H 11.013419 12.183985 12.307558 11.286143 10.016442 44 H 7.009687 8.170462 8.489854 7.732975 6.498119 45 H 5.364807 6.456149 6.741683 6.029233 4.846733 46 H 6.425409 7.411076 7.280369 6.125292 4.893896 47 H 6.780588 7.934244 8.075931 7.110753 5.798500 48 H 7.825686 8.926529 8.915941 7.805367 6.523539 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533513 5.463562 6.245192 7.015551 7.070521 33 H 3.044787 3.538994 3.907021 3.884078 3.429561 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065967 36 H 7.287377 8.326585 9.605350 10.008495 9.167021 37 H 8.326590 9.166265 10.530229 11.147914 10.474825 38 H 10.060593 10.676155 12.062276 12.863732 12.365135 39 H 8.192045 8.270452 9.572213 10.686531 10.632270 40 H 5.930983 6.198392 7.549223 8.540920 8.353818 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969182 4.034988 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694253 4.800372 5.516672 5.290033 47 H 4.007627 4.731027 5.656760 5.990229 5.435541 48 H 2.667863 3.178206 3.938775 4.281110 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972026 4.165193 0.000000 34 H 4.434412 4.966300 4.925177 0.000000 35 H 2.796648 7.125230 4.720381 3.515218 0.000000 36 H 7.805749 8.861631 8.518144 5.285754 5.201911 37 H 9.093301 8.518430 9.255008 5.684149 6.805451 38 H 11.009715 9.277496 10.904841 7.065706 8.938844 39 H 9.467736 7.466272 9.520668 5.037342 8.088523 40 H 7.143614 6.519909 7.581245 2.783130 5.628322 41 H 3.371841 5.124937 4.127950 3.185734 4.516325 42 H 3.388286 7.773967 4.646092 6.937071 6.028473 43 H 2.134547 7.863795 3.942476 6.556776 4.534102 44 H 2.799664 5.165071 2.694391 3.631117 2.580062 45 H 4.099122 4.604423 3.798661 2.526062 3.094569 46 H 4.288517 7.319740 6.177146 2.624139 3.062930 47 H 4.442091 8.545833 6.759365 3.894064 2.514814 48 H 3.111744 7.776607 5.647105 3.725555 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709139 2.464195 0.000000 39 H 6.294398 4.960129 4.302276 0.000000 40 H 4.753678 4.298181 4.959721 2.479203 0.000000 41 H 8.257326 8.866669 10.172197 7.450042 5.536437 42 H 11.070706 12.230999 13.937777 11.671741 9.566035 43 H 9.655802 11.097080 13.091932 11.581378 9.260958 44 H 5.955764 7.009148 8.973065 8.261388 6.070425 45 H 4.829053 5.474612 7.277596 6.601000 4.538285 46 H 5.804394 6.861038 8.438291 6.353429 4.009274 47 H 5.388513 6.968885 8.867535 7.527522 5.133037 48 H 6.710706 8.105467 9.918238 8.070882 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966492 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778073 0.000000 46 H 3.522741 6.479685 6.126828 4.755437 4.377611 47 H 4.896009 6.910719 6.020191 4.915416 4.848546 48 H 3.518285 5.183665 4.622089 4.442299 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927165178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000006 -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 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2392 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2246 204. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000059 -0.000002959 -0.000001296 2 9 -0.000000997 -0.000001306 -0.000000228 3 9 0.000001042 0.000002898 0.000000892 4 8 0.000000402 0.000000842 0.000000263 5 7 -0.000002027 0.000000860 0.000000854 6 7 -0.000001985 0.000001227 0.000001087 7 7 -0.000002995 0.000002113 0.000001677 8 7 0.000000486 -0.000000855 -0.000000507 9 7 0.000001269 0.000001249 0.000000145 10 6 -0.000002631 0.000002367 0.000001748 11 6 -0.000002501 0.000001216 0.000001211 12 6 -0.000001467 -0.000000339 0.000000281 13 6 -0.000000072 0.000000020 -0.000000008 14 6 0.000000570 -0.000001060 -0.000000583 15 6 0.000001865 -0.000000870 -0.000000862 16 6 0.000000473 -0.000001576 -0.000000776 17 6 0.000000163 -0.000002681 -0.000001111 18 6 0.000000508 -0.000001511 -0.000000780 19 6 0.000001136 0.000000780 -0.000000013 20 6 0.000000631 -0.000000932 -0.000000543 21 6 0.000000226 -0.000001445 -0.000000658 22 6 0.000000452 -0.000000918 -0.000000496 23 6 0.000000929 0.000000216 -0.000000161 24 6 0.000001348 0.000000720 -0.000000043 25 6 0.000001179 0.000000157 -0.000000264 26 6 -0.000000059 0.000000404 0.000000172 27 6 0.000000500 0.000001476 0.000000466 28 6 0.000000506 0.000001852 0.000000642 29 6 0.000000091 0.000001190 0.000000441 30 6 -0.000000423 0.000000099 0.000000169 31 6 -0.000000412 -0.000000295 0.000000017 32 1 -0.000002809 0.000002939 0.000002001 33 1 -0.000002557 0.000000799 0.000001096 34 1 0.000000522 0.000000561 0.000000065 35 1 0.000000110 -0.000001740 -0.000000758 36 1 0.000000036 -0.000003298 -0.000001354 37 1 -0.000000289 -0.000002243 -0.000000865 38 1 0.000000059 -0.000001277 -0.000000560 39 1 0.000001825 0.000001563 0.000000139 40 1 0.000001516 0.000000567 -0.000000198 41 1 0.000000858 0.000002034 0.000000588 42 1 0.000000121 0.000001504 0.000000596 43 1 -0.000000813 -0.000000457 0.000000040 44 1 -0.000001857 -0.000000900 0.000000129 45 1 -0.000001460 -0.000000547 0.000000184 46 1 0.000002247 -0.000000187 -0.000000723 47 1 0.000002275 -0.000001640 -0.000001322 48 1 0.000001950 -0.000000616 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 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 0.000000100 RMS 0.000000028 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 33 DE= 8.19D-12 DEPred=-5.33D-11 R=-1.54D-01 Trust test=-1.54D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00207 0.00269 0.00353 0.00667 Eigenvalues --- 0.00804 0.01000 0.01310 0.01385 0.01612 Eigenvalues --- 0.01740 0.01814 0.01875 0.02090 0.02099 Eigenvalues --- 0.02150 0.02157 0.02167 0.02191 0.02194 Eigenvalues --- 0.02205 0.02212 0.02220 0.02230 0.02233 Eigenvalues --- 0.02242 0.02267 0.02273 0.02287 0.02356 Eigenvalues --- 0.02489 0.02564 0.02726 0.03506 0.04462 Eigenvalues --- 0.04744 0.04938 0.05142 0.05428 0.05549 Eigenvalues --- 0.05658 0.05910 0.06684 0.06981 0.07085 Eigenvalues --- 0.07598 0.08508 0.08533 0.09428 0.12650 Eigenvalues --- 0.14661 0.15450 0.15671 0.15876 0.15971 Eigenvalues --- 0.15990 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16009 0.16020 0.16127 0.16784 0.17443 Eigenvalues --- 0.18840 0.19447 0.21594 0.21971 0.22074 Eigenvalues --- 0.22449 0.22942 0.22982 0.23585 0.23836 Eigenvalues --- 0.24459 0.24634 0.24694 0.24859 0.24950 Eigenvalues --- 0.25057 0.25120 0.25519 0.25953 0.26860 Eigenvalues --- 0.28204 0.29294 0.30017 0.30488 0.30757 Eigenvalues --- 0.33098 0.33883 0.34411 0.34462 0.34629 Eigenvalues --- 0.34638 0.34842 0.34882 0.35332 0.35405 Eigenvalues --- 0.35483 0.35493 0.35534 0.35543 0.35579 Eigenvalues --- 0.35651 0.35795 0.36044 0.36377 0.36957 Eigenvalues --- 0.39019 0.39340 0.39842 0.42092 0.42507 Eigenvalues --- 0.42933 0.43840 0.45060 0.45819 0.46111 Eigenvalues --- 0.46621 0.46859 0.46991 0.47496 0.47602 Eigenvalues --- 0.48032 0.48542 0.49631 0.50363 0.52440 Eigenvalues --- 0.53187 0.53507 0.54140 0.56249 0.60144 Eigenvalues --- 0.64807 0.68242 1.29877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.77545933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88313 0.11687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 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-3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 -0.00000 0.00000 0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 D107 -3.13057 0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000024 0.000004 NO Predicted change in Energy=-1.013305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947466 6.664916 2 9 0 -2.011505 10.803138 2.889737 3 9 0 2.350438 9.529473 -0.057386 4 8 0 1.107026 8.410679 4.442217 5 7 0 1.134166 11.170700 5.057504 6 7 0 2.182718 10.901427 5.860908 7 7 0 2.701730 12.555615 4.412706 8 7 0 -0.483063 7.355946 6.490667 9 7 0 3.712687 4.224988 12.039368 10 6 0 3.095483 11.756043 5.439310 11 6 0 1.462206 12.152989 4.199065 12 6 0 -0.086750 10.392942 5.137923 13 6 0 -0.044992 9.172810 4.182697 14 6 0 -1.330243 8.307953 4.366113 15 6 0 -1.303571 7.079371 3.446958 16 6 0 -1.463250 7.860833 5.798743 17 6 0 -2.194705 7.255936 8.035818 18 6 0 -0.876001 7.013144 7.769667 19 6 0 2.938080 4.698283 11.320501 20 6 0 0.107474 6.424444 8.696818 21 6 0 -0.142983 6.372042 10.074300 22 6 0 0.779612 5.803847 10.938407 23 6 0 1.975767 5.285763 10.427672 24 6 0 2.242394 5.340213 9.055331 25 6 0 1.310165 5.907497 8.199277 26 6 0 0.061081 9.664470 2.744108 27 6 0 1.175295 9.353177 1.965817 28 6 0 1.265843 9.842500 0.671817 29 6 0 0.286643 10.641021 0.103428 30 6 0 -0.829847 10.957619 0.870886 31 6 0 -0.920228 10.467504 2.162852 32 1 0 4.075907 11.808820 5.890946 33 1 0 0.774550 12.537132 3.457958 34 1 0 0.973779 7.975258 5.303785 35 1 0 -2.195499 8.928241 4.118763 36 1 0 -2.751220 7.051427 8.938372 37 1 0 -1.057068 6.792619 10.479348 38 1 0 0.584415 5.766412 12.004044 39 1 0 3.171378 4.937437 8.667879 40 1 0 1.505798 5.947163 7.134011 41 1 0 1.965611 8.736370 2.373618 42 1 0 0.400008 11.002651 -0.911409 43 1 0 -1.629124 11.578430 0.483686 44 1 0 -0.935020 11.038164 4.903698 45 1 0 -0.171301 10.052915 6.171595 46 1 0 -0.415642 6.478938 3.655552 47 1 0 -2.191437 6.465188 3.611186 48 1 0 -1.283108 7.386007 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828280 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800437 0.000000 5 N 5.455295 3.837911 5.507726 2.827902 0.000000 6 N 5.987596 5.140916 6.077548 3.061637 1.348120 7 N 7.641812 5.254065 5.409498 4.441222 2.188838 8 N 2.555509 5.214017 7.458549 2.799464 4.384260 9 N 9.343828 12.639390 13.278733 9.056831 10.180280 10 C 7.260390 5.787027 5.977154 4.017414 2.082106 11 C 6.584056 3.950077 5.078304 3.766983 1.345147 12 C 4.072493 2.987856 5.803163 2.416294 1.449831 13 C 4.022185 2.863021 4.882991 1.405468 2.479368 14 C 2.842626 2.978214 5.882761 2.440620 3.840137 15 C 3.723269 3.831202 5.624519 2.928122 5.027464 16 C 1.734122 4.173735 7.184903 2.957839 4.272145 17 C 1.716959 6.252867 9.556529 5.014861 5.939454 18 C 2.539534 6.282288 8.832021 4.117940 5.355546 19 C 8.188716 11.525859 12.375057 8.027791 9.185391 20 C 3.984517 7.575304 9.555532 4.800611 6.068414 21 C 4.696666 8.645457 10.901265 6.118736 7.058787 22 C 6.071688 9.877466 11.715599 7.007372 7.969557 23 C 6.755366 10.156783 11.317505 6.807752 8.011210 24 C 6.293534 9.271126 10.030115 5.656647 7.155793 25 C 4.977566 7.949341 9.075978 4.519147 6.132131 26 C 5.240825 2.369259 3.620463 2.355752 2.961763 27 C 6.417437 3.621010 2.346358 2.650569 3.586588 28 C 7.575749 4.072224 1.343901 4.036242 4.584289 29 C 7.801853 3.615424 2.349606 4.946973 5.053882 30 C 6.868943 2.344342 3.607701 4.795079 4.629311 31 C 5.549083 1.353477 4.062834 3.679102 3.618567 32 H 8.065736 6.861140 6.599645 4.739244 3.123406 33 H 6.731962 3.330422 4.887441 4.255222 2.134246 34 H 4.165587 4.768276 5.749168 0.974499 3.208930 35 H 2.834424 2.249355 6.202197 3.358447 4.122684 36 H 2.452827 7.156011 10.634439 6.078573 6.864821 37 H 4.417732 8.636979 11.407201 6.614256 7.305169 38 H 6.771103 10.732101 12.757647 8.027858 8.818332 39 H 7.120633 9.729114 9.893987 5.846467 7.485894 40 H 4.918528 7.346140 8.078524 3.670652 5.633412 41 H 6.582505 4.511692 2.585901 2.263259 3.717595 42 H 8.834311 4.505986 2.589167 5.989950 6.016241 43 H 7.291837 2.556634 4.508647 5.761175 5.359275 44 H 4.094781 2.295669 6.138627 3.359553 2.079123 45 H 3.531314 3.836636 6.740428 2.705884 2.048142 46 H 4.207395 4.672469 5.544626 2.582438 5.136147 47 H 3.481065 4.401213 6.593701 3.918598 5.940818 48 H 4.619235 3.528227 4.881587 3.307311 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480338 6.441847 0.000000 9 N 9.224371 11.339636 7.628584 0.000000 10 C 1.319565 1.359512 5.768206 10.032870 0.000000 11 C 2.201651 1.320671 5.661020 11.374894 2.088868 12 C 2.435518 3.602599 3.348183 10.005464 3.474980 13 C 3.281341 4.363572 2.969786 10.016405 4.256143 14 C 4.615345 5.856758 2.477450 10.048909 5.712103 15 C 5.708719 6.853055 3.164474 10.350838 6.722529 16 C 4.747858 6.427219 1.301705 8.885667 6.006987 17 C 6.097677 8.073947 2.308074 7.753215 7.414776 18 C 5.302629 7.401915 1.381215 6.860045 6.610472 19 C 8.297995 10.464758 6.488041 1.157927 9.188316 20 C 5.691432 7.916757 2.466481 5.385890 6.925713 21 C 6.608849 8.853396 3.731775 4.830893 7.807577 22 C 7.330418 9.584659 4.877063 3.508253 8.428046 23 C 7.241123 9.463488 5.082471 2.596093 8.246335 24 C 6.413658 8.592264 4.250741 3.508555 7.413922 25 C 5.582890 7.776378 2.869324 4.832105 6.708969 26 C 3.968103 4.256286 4.434195 11.372073 4.565784 27 C 4.310883 4.309627 5.216642 11.585038 4.639616 28 C 5.374816 4.839114 6.565108 12.913741 5.453276 29 C 6.067247 5.297943 7.223642 13.977479 6.132250 30 C 5.829153 5.250726 6.683880 13.809342 6.075870 31 C 4.846873 4.747698 5.348167 12.568949 5.340547 32 H 2.099626 2.152036 6.400935 9.769827 1.080737 33 H 3.229959 2.150793 6.133808 12.303047 3.150013 34 H 3.214714 4.975893 1.978541 8.181333 4.337549 35 H 5.108553 6.101401 3.321217 10.943639 6.142865 36 H 6.974025 8.972871 3.350899 7.706298 8.280144 37 H 6.979148 9.173050 4.068954 5.637105 8.202514 38 H 8.164623 10.402150 5.836390 3.487595 9.234548 39 H 6.665262 8.738633 4.893299 3.488200 7.544720 40 H 5.159820 7.246199 2.520739 5.647900 6.256372 41 H 4.110450 4.391627 4.985145 10.808865 4.448989 42 H 7.003754 6.004650 8.298735 14.987768 6.940088 43 H 6.625933 5.928608 7.431464 14.701763 6.849209 44 H 3.264236 3.971107 4.035031 10.905886 4.128824 45 H 2.521488 4.196607 2.733614 9.136786 3.756163 46 H 5.583321 6.871485 2.968429 9.613103 6.584651 47 H 6.623798 7.853587 3.464593 10.531450 7.699786 48 H 6.029628 6.830788 4.169469 11.308883 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550136 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827245 3.914047 2.551042 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483359 17 C 7.216287 4.762570 4.810635 3.914175 4.677919 18 C 6.680900 4.355689 4.268617 3.669747 4.344309 19 C 10.414687 8.933252 8.936909 8.922544 9.254937 20 C 7.408192 5.334082 5.287159 4.936561 5.475492 21 C 8.397283 6.366994 6.524177 6.143348 6.765275 22 C 9.284195 7.446877 7.594043 7.342824 7.879620 23 C 9.285370 7.636668 7.628389 7.536964 7.918425 24 C 8.402734 6.804489 6.607836 6.599998 6.859475 25 C 7.418288 5.607359 5.350854 5.237088 5.548824 26 C 3.205117 2.506566 1.523982 2.531170 3.006494 27 C 3.592863 3.568771 2.536965 3.623760 3.675424 28 C 4.221184 4.698787 3.806974 4.768891 4.683820 29 C 4.521309 5.054415 4.348111 5.121330 5.137443 30 C 4.214165 4.367912 3.843128 4.414492 4.679889 31 C 3.558513 3.090517 2.553830 3.112256 3.643532 32 H 3.132467 4.460882 5.181551 6.618734 7.568325 33 H 1.081515 2.856864 3.537734 4.810494 5.840022 34 H 4.348840 2.645265 1.931026 2.509667 3.071928 35 H 4.876910 2.762401 2.165313 1.092982 2.159902 36 H 8.138792 5.719137 5.868592 4.950109 5.679093 37 H 8.632628 6.514189 6.807159 6.304165 7.042549 38 H 10.123072 8.306555 8.554131 8.274257 8.860704 39 H 8.657700 7.269011 6.957030 7.080265 7.202157 40 H 6.864990 5.126941 4.638965 4.612777 4.771667 41 H 3.906272 3.820707 2.739667 3.875078 3.819064 42 H 5.344949 6.099434 5.431046 6.173120 6.106526 43 H 4.867286 5.044425 4.688195 5.085135 5.397082 44 H 2.736062 1.091209 2.188958 2.810561 4.234379 45 H 3.312029 1.091442 2.178590 2.765466 4.188991 46 H 6.001381 4.198216 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169644 1.092016 48 H 5.788080 4.239788 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402289 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939357 3.765106 2.455004 2.421152 25 C 4.155709 3.758873 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319624 6.777513 27 C 4.886750 7.252601 6.585457 10.596488 7.417823 28 C 6.136800 8.537810 7.935505 11.943777 8.799180 29 C 6.574815 8.974336 8.560635 12.967998 9.573818 30 C 5.854490 8.179336 7.946961 12.750333 9.092495 31 C 4.506585 6.813970 6.585662 11.490560 7.752111 32 H 6.802747 8.040510 7.144893 9.018561 7.253474 33 H 5.688127 7.593702 7.199278 11.311410 8.078094 34 H 2.489414 4.245081 3.229230 7.127265 3.829906 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488736 1.079879 2.209928 6.601512 2.936594 37 H 4.818104 2.734908 2.724662 4.588571 2.160815 38 H 6.861872 5.068433 4.649419 2.673550 3.405616 39 H 6.185302 5.879607 4.636445 2.673579 3.405809 40 H 3.776283 4.027389 2.685766 4.597590 2.150691 41 H 4.924950 7.180558 6.337320 9.864003 6.984307 42 H 7.639953 10.041079 9.638748 13.993087 10.647234 43 H 6.488288 8.720008 8.631023 13.624696 9.850629 44 H 3.342988 5.069737 4.941463 9.816841 6.063083 45 H 2.571648 3.923338 3.505802 8.053047 4.429477 46 H 2.756880 4.791192 4.174117 8.553924 5.068628 47 H 2.695086 4.494737 4.395861 9.426953 5.581246 48 H 3.437676 5.711747 5.399179 10.229334 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038248 9.086651 9.048550 7.955430 6.740469 27 C 8.739137 9.657208 9.422718 8.216069 7.123688 28 C 10.121045 11.043098 10.790948 9.565958 8.494049 29 C 10.854817 11.875944 11.752530 10.585845 9.433803 30 C 10.305441 11.423953 11.461832 10.391298 9.153617 31 C 8.942479 10.082138 10.175681 9.154101 7.887126 32 H 8.053449 8.508944 8.218440 7.430880 6.913996 33 H 9.089894 10.064505 10.129274 9.234760 8.168173 34 H 5.155120 6.041662 5.872953 4.756779 3.573887 35 H 6.798191 8.069738 8.394608 7.545764 6.169698 36 H 2.924858 4.245394 5.261178 5.279973 4.283654 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326867 9.130274 8.762111 7.500386 6.509258 42 H 11.934118 12.945648 12.796116 11.610061 10.478244 43 H 11.013400 12.183965 12.307549 11.286147 10.016450 44 H 7.009647 8.170419 8.489823 7.732961 6.498112 45 H 5.364767 6.456106 6.741649 6.029214 4.846724 46 H 6.425426 7.411097 7.280393 6.125314 4.893914 47 H 6.780611 7.934272 8.075959 7.110777 5.798519 48 H 7.825696 8.926543 8.915958 7.805385 6.523554 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382233 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463549 6.245173 7.015529 7.070500 33 H 3.044800 3.539018 3.907044 3.884091 3.429561 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742966 4.022188 4.969727 5.021709 4.065966 36 H 7.287382 8.326589 9.605353 10.008498 9.167024 37 H 8.326567 9.166248 10.530211 11.147891 10.474798 38 H 10.060574 10.676142 12.062263 12.863714 12.365111 39 H 8.192060 8.270474 9.572236 10.686552 10.632285 40 H 5.931005 6.198418 7.549250 8.540945 8.353840 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034987 45 H 3.457247 4.471188 5.688340 6.113774 5.417535 46 H 3.347478 3.694257 4.800376 5.516677 5.290039 47 H 4.007626 4.731026 5.656758 5.990228 5.435541 48 H 2.667862 3.178201 3.938772 4.281110 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376455 0.000000 33 H 2.972024 4.165192 0.000000 34 H 4.434412 4.966302 4.925187 0.000000 35 H 2.796647 7.125230 4.720375 3.515220 0.000000 36 H 7.805753 8.861674 8.518154 5.285764 5.201912 37 H 9.093273 8.518400 9.254954 5.684138 6.805435 38 H 11.009690 9.277455 10.904787 7.065697 8.938833 39 H 9.467748 7.466286 9.520684 5.037353 8.088531 40 H 7.143634 6.519946 7.581278 2.783152 5.628334 41 H 3.371841 5.124929 4.127979 3.185735 4.516324 42 H 3.388286 7.773942 4.646104 6.937072 6.028471 43 H 2.134547 7.863773 3.942468 6.556776 4.534101 44 H 2.799662 5.165072 2.694383 3.631113 2.580059 45 H 4.099121 4.604427 3.798657 2.526056 3.094574 46 H 4.288522 7.319743 6.177161 2.624145 3.062930 47 H 4.442092 8.545836 6.759368 3.894072 2.514813 48 H 3.111747 7.776599 5.647113 3.725557 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304721 0.000000 38 H 4.709148 2.464197 0.000000 39 H 6.294386 4.960129 4.302275 0.000000 40 H 4.753664 4.298180 4.959721 2.479204 0.000000 41 H 8.257332 8.866658 10.172191 7.450066 5.536465 42 H 11.070709 12.230976 13.937759 11.671764 9.566060 43 H 9.655805 11.097049 13.091905 11.581391 9.260979 44 H 5.955775 7.009096 8.973014 8.261382 6.070435 45 H 4.829075 5.474564 7.277546 6.600988 4.538293 46 H 5.804383 6.861051 8.438313 6.353452 4.009288 47 H 5.388501 6.968906 8.867565 7.527546 5.133049 48 H 6.710699 8.105473 9.918251 8.070902 5.680724 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966492 4.506681 0.000000 45 H 4.552397 7.169194 6.066693 1.778074 0.000000 46 H 3.522743 6.479691 6.126834 4.755436 4.377612 47 H 4.896008 6.910718 6.020191 4.915413 4.848549 48 H 3.518279 5.183665 4.622094 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927757051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000052 -0.000006 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 5.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2440 2209. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000081 -0.000003040 -0.000000996 2 9 -0.000001052 -0.000001330 -0.000000278 3 9 0.000000927 0.000002920 0.000001009 4 8 0.000000400 0.000000862 0.000000278 5 7 -0.000001825 0.000000340 0.000001047 6 7 -0.000002273 0.000001667 0.000001224 7 7 -0.000002713 0.000002204 0.000001555 8 7 0.000000930 -0.000001018 -0.000000818 9 7 0.000001361 0.000001174 0.000000216 10 6 -0.000002769 0.000002101 0.000001684 11 6 -0.000002510 0.000001403 0.000001168 12 6 -0.000001309 0.000000065 0.000000375 13 6 0.000000059 -0.000000296 0.000000178 14 6 0.000000423 -0.000001145 -0.000000680 15 6 0.000001768 -0.000000937 -0.000000975 16 6 0.000000367 -0.000001374 -0.000000761 17 6 0.000000127 -0.000002456 -0.000001120 18 6 0.000000144 -0.000001530 -0.000000604 19 6 0.000001126 0.000000781 -0.000000005 20 6 0.000000580 -0.000000884 -0.000000619 21 6 0.000000106 -0.000001458 -0.000000450 22 6 -0.000000046 -0.000000730 -0.000000345 23 6 0.000001111 0.000000126 -0.000000238 24 6 0.000001500 0.000000751 -0.000000333 25 6 0.000001381 0.000000188 -0.000000352 26 6 0.000000060 0.000000448 0.000000130 27 6 0.000000412 0.000001526 0.000000491 28 6 0.000000777 0.000001791 0.000000376 29 6 -0.000000038 0.000001190 0.000000614 30 6 -0.000000485 0.000000135 0.000000084 31 6 -0.000000442 -0.000000329 -0.000000062 32 1 -0.000002829 0.000002927 0.000002019 33 1 -0.000002661 0.000000842 0.000000993 34 1 0.000000451 0.000000642 0.000000066 35 1 0.000000178 -0.000001802 -0.000000742 36 1 0.000000019 -0.000003277 -0.000001433 37 1 -0.000000222 -0.000002369 -0.000000859 38 1 -0.000000002 -0.000001324 -0.000000516 39 1 0.000001886 0.000001575 0.000000101 40 1 0.000001581 0.000000567 -0.000000178 41 1 0.000000865 0.000002022 0.000000622 42 1 0.000000141 0.000001512 0.000000554 43 1 -0.000000817 -0.000000462 0.000000041 44 1 -0.000001795 -0.000000962 0.000000256 45 1 -0.000001564 -0.000000634 0.000000099 46 1 0.000002297 -0.000000215 -0.000000704 47 1 0.000002353 -0.000001582 -0.000001309 48 1 0.000001940 -0.000000607 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000088 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= 2.00D-11 DEPred=-1.01D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00097 0.00136 0.00277 0.00360 0.00672 Eigenvalues --- 0.00867 0.00992 0.01329 0.01429 0.01644 Eigenvalues --- 0.01734 0.01814 0.01889 0.02096 0.02102 Eigenvalues --- 0.02150 0.02158 0.02185 0.02189 0.02199 Eigenvalues --- 0.02207 0.02213 0.02221 0.02232 0.02235 Eigenvalues --- 0.02244 0.02267 0.02279 0.02285 0.02390 Eigenvalues --- 0.02491 0.02568 0.02743 0.03602 0.04459 Eigenvalues --- 0.04817 0.05025 0.05182 0.05484 0.05554 Eigenvalues --- 0.05668 0.05926 0.06715 0.06977 0.07592 Eigenvalues --- 0.08374 0.08564 0.08639 0.09500 0.12801 Eigenvalues --- 0.14631 0.15559 0.15852 0.15959 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16053 0.16245 0.17034 0.17664 Eigenvalues --- 0.18901 0.19798 0.21591 0.22005 0.22157 Eigenvalues --- 0.22636 0.22928 0.23002 0.23574 0.23992 Eigenvalues --- 0.24407 0.24636 0.24755 0.24889 0.25038 Eigenvalues --- 0.25046 0.25190 0.25528 0.25942 0.27711 Eigenvalues --- 0.28246 0.29320 0.30236 0.30606 0.31078 Eigenvalues --- 0.32973 0.33794 0.34150 0.34494 0.34556 Eigenvalues --- 0.34667 0.34778 0.34984 0.35394 0.35434 Eigenvalues --- 0.35488 0.35494 0.35542 0.35572 0.35607 Eigenvalues --- 0.35654 0.35811 0.36065 0.36281 0.37867 Eigenvalues --- 0.39223 0.39538 0.40065 0.42165 0.42548 Eigenvalues --- 0.43029 0.43956 0.45816 0.46004 0.46424 Eigenvalues --- 0.46692 0.46880 0.47180 0.47468 0.47713 Eigenvalues --- 0.48059 0.48790 0.50216 0.51360 0.52747 Eigenvalues --- 0.53534 0.53732 0.54287 0.56166 0.60079 Eigenvalues --- 0.64765 0.67715 1.30167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.32956106D-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: 0.23919 0.76081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 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A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 -0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07962 -0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 A55 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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 0.000019 0.000004 NO Predicted change in Energy=-3.248679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947502 6.664932 2 9 0 -2.011511 10.803128 2.889724 3 9 0 2.350444 9.529465 -0.057383 4 8 0 1.107028 8.410691 4.442224 5 7 0 1.134160 11.170712 5.057501 6 7 0 2.182704 10.901449 5.860918 7 7 0 2.701731 12.555619 4.412700 8 7 0 -0.483063 7.355948 6.490670 9 7 0 3.712681 4.224949 12.039352 10 6 0 3.095473 11.756058 5.439318 11 6 0 1.462208 12.152991 4.199053 12 6 0 -0.086756 10.392954 5.137918 13 6 0 -0.044993 9.172816 4.182699 14 6 0 -1.330241 8.307956 4.366118 15 6 0 -1.303565 7.079370 3.446968 16 6 0 -1.463247 7.860844 5.798750 17 6 0 -2.194696 7.255969 8.035832 18 6 0 -0.875997 7.013157 7.769674 19 6 0 2.938076 4.698253 11.320489 20 6 0 0.107476 6.424447 8.696821 21 6 0 -0.142988 6.372020 10.074300 22 6 0 0.779605 5.803815 10.938403 23 6 0 1.975765 5.285744 10.427665 24 6 0 2.242400 5.340218 9.055327 25 6 0 1.310173 5.907513 8.199277 26 6 0 0.061081 9.664469 2.744107 27 6 0 1.175297 9.353175 1.965819 28 6 0 1.265846 9.842491 0.671816 29 6 0 0.286643 10.641005 0.103420 30 6 0 -0.829850 10.957602 0.870875 31 6 0 -0.920231 10.467495 2.162843 32 1 0 4.075894 11.808840 5.890962 33 1 0 0.774559 12.537125 3.457935 34 1 0 0.973777 7.975270 5.303793 35 1 0 -2.195499 8.928241 4.118763 36 1 0 -2.751209 7.051473 8.938391 37 1 0 -1.057077 6.792584 10.479351 38 1 0 0.584402 5.766360 12.004038 39 1 0 3.171387 4.937453 8.667872 40 1 0 1.505811 5.947197 7.134013 41 1 0 1.965615 8.736375 2.373625 42 1 0 0.400008 11.002629 -0.911418 43 1 0 -1.629129 11.578407 0.483669 44 1 0 -0.935027 11.038174 4.903687 45 1 0 -0.171311 10.052931 6.171591 46 1 0 -0.415633 6.478942 3.655564 47 1 0 -2.191428 6.465184 3.611200 48 1 0 -1.283105 7.386001 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828272 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455274 3.837918 5.507729 2.827899 0.000000 6 N 5.987570 5.140924 6.077562 3.061640 1.348119 7 N 7.641792 5.254077 5.409497 4.441213 2.188838 8 N 2.555509 5.214021 7.458548 2.799464 4.384268 9 N 9.343828 12.639403 13.278726 9.056833 10.180307 10 C 7.260365 5.787037 5.977165 4.017411 2.082106 11 C 6.584040 3.950088 5.078297 3.766974 1.345147 12 C 4.072475 2.987859 5.803164 2.416293 1.449831 13 C 4.022178 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723281 3.831198 5.624519 2.928123 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272142 17 C 1.716959 6.252865 9.556527 5.014855 5.939440 18 C 2.539534 6.282292 8.832019 4.117938 5.355547 19 C 8.188716 11.525871 12.375051 8.027793 9.185415 20 C 3.984517 7.575310 9.555528 4.800610 6.068423 21 C 4.696666 8.645474 10.901269 6.118741 7.058812 22 C 6.071687 9.877484 11.715601 7.007377 7.969586 23 C 6.755367 10.156793 11.317499 6.807753 8.011230 24 C 6.293535 9.271127 10.030102 5.656641 7.155799 25 C 4.977567 7.949339 9.075965 4.519139 6.132129 26 C 5.240820 2.369259 3.620463 2.355752 2.961766 27 C 6.417435 3.621010 2.346358 2.650570 3.586590 28 C 7.575748 4.072224 1.343901 4.036242 4.584293 29 C 7.801851 3.615423 2.349607 4.946974 5.053888 30 C 6.868940 2.344342 3.607701 4.795080 4.629318 31 C 5.549078 1.353477 4.062833 3.679102 3.618574 32 H 8.065708 6.861150 6.599662 4.739243 3.123406 33 H 6.731951 3.330434 4.887422 4.255210 2.134246 34 H 4.165580 4.768276 5.749168 0.974498 3.208930 35 H 2.834423 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156007 10.634437 6.078567 6.864803 37 H 4.417731 8.637004 11.407212 6.614266 7.305202 38 H 6.771102 10.732125 12.757653 8.027867 8.818368 39 H 7.120635 9.729109 9.893967 5.846457 7.485893 40 H 4.918531 7.346129 8.078504 3.670634 5.633395 41 H 6.582503 4.511691 2.585901 2.263260 3.717594 42 H 8.834309 4.505986 2.589167 5.989950 6.016247 43 H 7.291833 2.556634 4.508647 5.761175 5.359283 44 H 4.094765 2.295672 6.138626 3.359553 2.079124 45 H 3.531289 3.836637 6.740429 2.705884 2.048142 46 H 4.207408 4.672465 5.544623 2.582438 5.136145 47 H 3.481083 4.401211 6.593703 3.918598 5.940818 48 H 4.619244 3.528222 4.881590 3.307314 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480343 6.441851 0.000000 9 N 9.224399 11.339661 7.628584 0.000000 10 C 1.319565 1.359512 5.768209 10.032896 0.000000 11 C 2.201651 1.320671 5.661026 11.374919 2.088868 12 C 2.435517 3.602599 3.348194 10.005488 3.474979 13 C 3.281345 4.363570 2.969789 10.016412 4.256144 14 C 4.615346 5.856757 2.477449 10.048907 5.712103 15 C 5.708722 6.853052 3.164465 10.350821 6.722530 16 C 4.747852 6.427214 1.301705 8.885667 6.006980 17 C 6.097655 8.073931 2.308075 7.753216 7.414754 18 C 5.302624 7.401912 1.381215 6.860045 6.610466 19 C 8.298020 10.464779 6.488041 1.157927 9.188338 20 C 5.691437 7.916762 2.466481 5.385890 6.925715 21 C 6.608869 8.853419 3.731778 4.830893 7.807596 22 C 7.330444 9.584686 4.877065 3.508254 8.428071 23 C 7.241142 9.463504 5.082471 2.596093 8.246352 24 C 6.413665 8.592262 4.250738 3.508555 7.413923 25 C 5.582888 7.776369 2.869320 4.832105 6.708961 26 C 3.968112 4.256287 4.434197 11.372078 4.565791 27 C 4.310894 4.309625 5.216642 11.585037 4.639624 28 C 5.374830 4.839116 6.565108 12.913739 5.453288 29 C 6.067261 5.297951 7.223642 13.977481 6.132265 30 C 5.829165 5.250738 6.683882 13.809348 6.075884 31 C 4.846883 4.747707 5.348170 12.568957 5.340558 32 H 2.099626 2.152036 6.400936 9.769853 1.080737 33 H 3.229959 2.150793 6.133815 12.303070 3.150014 34 H 3.214718 4.975888 1.978540 8.181336 4.337548 35 H 5.108553 6.101404 3.321217 10.943641 6.142866 36 H 6.973998 8.972850 3.350899 7.706301 8.280116 37 H 6.979174 9.173083 4.068961 5.637104 8.202542 38 H 8.164657 10.402188 5.836393 3.487596 9.234582 39 H 6.665263 8.738622 4.893294 3.488200 7.544714 40 H 5.159803 7.246172 2.520731 5.647899 6.256348 41 H 4.110460 4.391619 4.985144 10.808861 4.448993 42 H 7.003769 6.004660 8.298736 14.987768 6.940103 43 H 6.625945 5.928623 7.431467 14.701772 6.849225 44 H 3.264235 3.971109 4.035044 10.905913 4.128824 45 H 2.521485 4.196607 2.733627 9.136815 3.756162 46 H 5.583324 6.871478 2.968419 9.613082 6.584649 47 H 6.623798 7.853585 3.464581 10.531424 7.699785 48 H 6.029635 6.830789 4.169462 11.308867 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956857 2.518796 1.506663 2.483360 17 C 7.216276 4.762561 4.810630 3.914175 4.677924 18 C 6.680901 4.355694 4.268617 3.669747 4.344305 19 C 10.414709 8.933275 8.936916 8.922542 9.254921 20 C 7.408200 5.334094 5.287162 4.936560 5.475483 21 C 8.397310 6.367019 6.524188 6.143352 6.765265 22 C 9.284224 7.446905 7.594055 7.342827 7.879608 23 C 9.285388 7.636688 7.628395 7.536963 7.918411 24 C 8.402736 6.804498 6.607835 6.599993 6.859461 25 C 7.418282 5.607362 5.350849 5.237082 5.548812 26 C 3.205116 2.506567 1.523982 2.531170 3.006494 27 C 3.592856 3.568771 2.536965 3.623760 3.675425 28 C 4.221181 4.698788 3.806975 4.768892 4.683821 29 C 4.521312 5.054416 4.348111 5.121330 5.137442 30 C 4.214173 4.367914 3.843129 4.414492 4.679887 31 C 3.558519 3.090519 2.553830 3.112255 3.643530 32 H 3.132467 4.460881 5.181553 6.618734 7.568326 33 H 1.081515 2.856864 3.537728 4.810493 5.840017 34 H 4.348835 2.645268 1.931026 2.509665 3.071925 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138777 5.719125 5.868587 4.950109 5.679100 37 H 8.632665 6.514222 6.807176 6.304173 7.042543 38 H 10.123111 8.306589 8.554147 8.274261 8.860691 39 H 8.657692 7.269014 6.957024 7.080257 7.202141 40 H 6.864967 5.126930 4.638951 4.612767 4.771656 41 H 3.906260 3.820706 2.739667 3.875079 3.819066 42 H 5.344952 6.099436 5.431047 6.173120 6.106525 43 H 4.867297 5.044427 4.688195 5.085135 5.397080 44 H 2.736066 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188989 46 H 6.001375 4.198216 2.769874 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155706 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236326 5.758811 10.319628 6.777514 27 C 4.886750 7.252598 6.585456 10.596487 7.417821 28 C 6.136800 8.537808 7.935503 11.943775 8.799178 29 C 6.574814 8.974334 8.560634 12.967999 9.573818 30 C 5.854490 8.179334 7.946962 12.750339 9.092497 31 C 4.506585 6.813968 6.585663 11.490568 7.752114 32 H 6.802739 8.040485 7.144884 9.018583 7.253473 33 H 5.688126 7.593696 7.199281 11.311431 8.078103 34 H 2.489410 4.245074 3.229226 7.127267 3.829905 35 H 2.120821 4.259099 4.328716 9.803634 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818110 2.734901 2.724663 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673580 3.405810 40 H 3.776278 4.027395 2.685767 4.597589 2.150692 41 H 4.924949 7.180555 6.337317 9.863999 6.984303 42 H 7.639953 10.041078 9.638747 13.993087 10.647233 43 H 6.488287 8.720006 8.631025 13.624703 9.850633 44 H 3.342989 5.069731 4.941471 9.816866 6.063098 45 H 2.571644 3.923325 3.505807 8.053075 4.429493 46 H 2.756881 4.791198 4.174114 8.553904 5.068617 47 H 2.695086 4.494743 4.395855 9.426928 5.581232 48 H 3.437677 5.711751 5.399176 10.229319 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086661 9.048553 7.955425 6.740463 27 C 8.739143 9.657214 9.422716 8.216060 7.123678 28 C 10.121052 11.043103 10.790946 9.565948 8.494039 29 C 10.854826 11.875953 11.752531 10.585837 9.433793 30 C 10.305454 11.423965 11.461836 10.391293 9.153610 31 C 8.942492 10.082152 10.175687 9.154098 7.887120 32 H 8.053464 8.508966 8.218455 7.430880 6.913986 33 H 9.089922 10.064535 10.129292 9.234761 8.168168 34 H 5.155125 6.041668 5.872955 4.756775 3.573879 35 H 6.798197 8.069743 8.394610 7.545761 6.169694 36 H 2.924853 4.245391 5.261181 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130276 8.762107 7.500375 6.509246 42 H 11.934127 12.945656 12.796117 11.610052 10.478234 43 H 11.013414 12.183980 12.307556 11.286144 10.016444 44 H 7.009676 8.170451 8.489847 7.732972 6.498117 45 H 5.364797 6.456138 6.741675 6.029228 4.846731 46 H 6.425414 7.411081 7.280375 6.125297 4.893901 47 H 6.780594 7.934251 8.075938 7.110759 5.798505 48 H 7.825689 8.926533 8.915945 7.805372 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533511 5.463560 6.245189 7.015547 7.070517 33 H 3.044791 3.539002 3.907029 3.884083 3.429563 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287378 8.326586 9.605351 10.008495 9.167021 37 H 8.326584 9.166261 10.530225 11.147908 10.474818 38 H 10.060588 10.676152 12.062274 12.863728 12.365129 39 H 8.192050 8.270459 9.572220 10.686537 10.632274 40 H 5.930989 6.198399 7.549231 8.540927 8.353824 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347476 3.694254 4.800373 5.516673 5.290035 47 H 4.007627 4.731027 5.656759 5.990229 5.435541 48 H 2.667863 3.178205 3.938775 4.281110 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966302 4.925180 0.000000 35 H 2.796647 7.125230 4.720379 3.515218 0.000000 36 H 7.805749 8.861641 8.518145 5.285757 5.201911 37 H 9.093294 8.518423 9.254994 5.684146 6.805447 38 H 11.009709 9.277487 10.904828 7.065704 8.938842 39 H 9.467739 7.466279 9.520674 5.037345 8.088525 40 H 7.143619 6.519920 7.581255 2.783136 5.628325 41 H 3.371841 5.124937 4.127959 3.185734 4.516325 42 H 3.388286 7.773962 4.646097 6.937071 6.028472 43 H 2.134547 7.863790 3.942475 6.556776 4.534101 44 H 2.799664 5.165071 2.694389 3.631115 2.580061 45 H 4.099122 4.604424 3.798660 2.526060 3.094570 46 H 4.288518 7.319742 6.177151 2.624141 3.062930 47 H 4.442091 8.545835 6.759366 3.894067 2.514814 48 H 3.111745 7.776606 5.647108 3.725556 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753675 4.298181 4.959721 2.479204 0.000000 41 H 8.257328 8.866667 10.172196 7.450049 5.536445 42 H 11.070706 12.230993 13.937773 11.671748 9.566042 43 H 9.655802 11.097072 13.091925 11.581382 9.260964 44 H 5.955765 7.009134 8.973052 8.261387 6.070427 45 H 4.829058 5.474599 7.277584 6.600997 4.538287 46 H 5.804392 6.861041 8.438297 6.353434 4.009277 47 H 5.388511 6.968891 8.867542 7.527528 5.133039 48 H 6.710705 8.105469 9.918241 8.070887 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778073 0.000000 46 H 3.522742 6.479687 6.126829 4.755437 4.377611 47 H 4.896009 6.910718 6.020190 4.915415 4.848547 48 H 3.518284 5.183664 4.622090 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926323125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000040 0.000004 -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 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2866 865. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000003 -0.000002956 -0.000001295 2 9 -0.000000942 -0.000001327 -0.000000278 3 9 0.000001044 0.000002888 0.000000894 4 8 0.000000446 0.000000869 0.000000203 5 7 -0.000002018 0.000000811 0.000000782 6 7 -0.000002024 0.000001336 0.000001172 7 7 -0.000003013 0.000002126 0.000001720 8 7 0.000000586 -0.000000869 -0.000000415 9 7 0.000001308 0.000001256 0.000000181 10 6 -0.000002584 0.000002284 0.000001654 11 6 -0.000002497 0.000001240 0.000001245 12 6 -0.000001401 -0.000000288 0.000000279 13 6 -0.000000124 -0.000000030 0.000000005 14 6 0.000000528 -0.000001075 -0.000000599 15 6 0.000001844 -0.000000862 -0.000000871 16 6 0.000000438 -0.000001546 -0.000000754 17 6 0.000000230 -0.000002687 -0.000001163 18 6 0.000000565 -0.000001530 -0.000000772 19 6 0.000001138 0.000000750 -0.000000005 20 6 0.000000583 -0.000000911 -0.000000575 21 6 0.000000212 -0.000001432 -0.000000742 22 6 0.000000373 -0.000000880 -0.000000453 23 6 0.000000954 0.000000214 -0.000000223 24 6 0.000001377 0.000000726 -0.000000103 25 6 0.000001135 0.000000181 -0.000000226 26 6 -0.000000034 0.000000418 0.000000166 27 6 0.000000507 0.000001471 0.000000458 28 6 0.000000537 0.000001839 0.000000636 29 6 0.000000070 0.000001192 0.000000467 30 6 -0.000000436 0.000000100 0.000000188 31 6 -0.000000525 -0.000000246 0.000000041 32 1 -0.000002813 0.000002924 0.000001997 33 1 -0.000002576 0.000000805 0.000001099 34 1 0.000000486 0.000000537 0.000000121 35 1 0.000000129 -0.000001746 -0.000000763 36 1 0.000000003 -0.000003308 -0.000001352 37 1 -0.000000278 -0.000002271 -0.000000851 38 1 0.000000051 -0.000001282 -0.000000534 39 1 0.000001833 0.000001569 0.000000139 40 1 0.000001532 0.000000557 -0.000000193 41 1 0.000000863 0.000002016 0.000000591 42 1 0.000000129 0.000001512 0.000000583 43 1 -0.000000800 -0.000000453 0.000000042 44 1 -0.000001868 -0.000000893 0.000000134 45 1 -0.000001488 -0.000000585 0.000000206 46 1 0.000002274 -0.000000206 -0.000000715 47 1 0.000002291 -0.000001626 -0.000001315 48 1 0.000001950 -0.000000608 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 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 0.000000099 RMS 0.000000028 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= -4.55D-12 DEPred=-3.25D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00159 0.00241 0.00349 0.00577 Eigenvalues --- 0.00759 0.01001 0.01298 0.01442 0.01643 Eigenvalues --- 0.01784 0.01827 0.01896 0.02087 0.02100 Eigenvalues --- 0.02151 0.02159 0.02183 0.02193 0.02195 Eigenvalues --- 0.02202 0.02212 0.02218 0.02226 0.02234 Eigenvalues --- 0.02246 0.02267 0.02276 0.02284 0.02351 Eigenvalues --- 0.02489 0.02625 0.02769 0.03547 0.04435 Eigenvalues --- 0.04747 0.04992 0.05127 0.05505 0.05542 Eigenvalues --- 0.05668 0.05922 0.06689 0.06942 0.07615 Eigenvalues --- 0.08205 0.08549 0.08650 0.09484 0.12837 Eigenvalues --- 0.14429 0.15560 0.15819 0.15960 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16020 0.16034 0.16243 0.17079 0.17763 Eigenvalues --- 0.18960 0.19573 0.21500 0.22015 0.22031 Eigenvalues --- 0.22530 0.22906 0.22963 0.23526 0.24080 Eigenvalues --- 0.24331 0.24627 0.24799 0.24887 0.24990 Eigenvalues --- 0.25062 0.25214 0.25531 0.25944 0.27096 Eigenvalues --- 0.28236 0.29348 0.30313 0.30496 0.31024 Eigenvalues --- 0.32876 0.33586 0.34152 0.34495 0.34541 Eigenvalues --- 0.34654 0.34760 0.34974 0.35394 0.35432 Eigenvalues --- 0.35492 0.35509 0.35537 0.35570 0.35580 Eigenvalues --- 0.35694 0.35804 0.36074 0.36250 0.37581 Eigenvalues --- 0.38663 0.39389 0.40040 0.42172 0.42550 Eigenvalues --- 0.43018 0.43906 0.45820 0.46002 0.46405 Eigenvalues --- 0.46715 0.46871 0.46980 0.47558 0.47637 Eigenvalues --- 0.48054 0.48880 0.50278 0.50829 0.52457 Eigenvalues --- 0.53034 0.53574 0.54180 0.56152 0.59979 Eigenvalues --- 0.64871 0.67194 1.30012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.87390407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78289 0.21711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.323862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947467 6.664918 2 9 0 -2.011506 10.803140 2.889738 3 9 0 2.350430 9.529465 -0.057392 4 8 0 1.107022 8.410676 4.442214 5 7 0 1.134175 11.170694 5.057502 6 7 0 2.182719 10.901421 5.860915 7 7 0 2.701751 12.555598 4.412707 8 7 0 -0.483064 7.355952 6.490670 9 7 0 3.712692 4.224997 12.039368 10 6 0 3.095492 11.756030 5.439319 11 6 0 1.462225 12.152978 4.199060 12 6 0 -0.086746 10.392944 5.137920 13 6 0 -0.044994 9.172810 4.182696 14 6 0 -1.330247 8.307957 4.366115 15 6 0 -1.303581 7.079376 3.446960 16 6 0 -1.463251 7.860838 5.798745 17 6 0 -2.194706 7.255937 8.035819 18 6 0 -0.876002 7.013147 7.769669 19 6 0 2.938084 4.698290 11.320501 20 6 0 0.107474 6.424448 8.696819 21 6 0 -0.142999 6.372010 10.074297 22 6 0 0.779597 5.803816 10.938403 23 6 0 1.975770 5.285769 10.427673 24 6 0 2.242413 5.340255 9.055336 25 6 0 1.310183 5.907537 8.199283 26 6 0 0.061078 9.664468 2.744106 27 6 0 1.175290 9.353172 1.965813 28 6 0 1.265836 9.842494 0.671812 29 6 0 0.286637 10.641017 0.103424 30 6 0 -0.829851 10.957617 0.870884 31 6 0 -0.920230 10.467504 2.162851 32 1 0 4.075913 11.808804 5.890961 33 1 0 0.774576 12.537119 3.457946 34 1 0 0.973775 7.975259 5.303785 35 1 0 -2.195501 8.928249 4.118767 36 1 0 -2.751222 7.051429 8.938373 37 1 0 -1.057099 6.792556 10.479343 38 1 0 0.584387 5.766353 12.004037 39 1 0 3.171411 4.937507 8.667886 40 1 0 1.505829 5.947230 7.134020 41 1 0 1.965605 8.736364 2.373612 42 1 0 0.400001 11.002646 -0.911413 43 1 0 -1.629127 11.578430 0.483685 44 1 0 -0.935012 11.038171 4.903692 45 1 0 -0.171301 10.052919 6.171592 46 1 0 -0.415653 6.478940 3.655550 47 1 0 -2.191449 6.465195 3.611190 48 1 0 -1.283122 7.386012 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828282 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660529 4.226025 4.800439 0.000000 5 N 5.455301 3.837917 5.507727 2.827900 0.000000 6 N 5.987595 5.140922 6.077561 3.061641 1.348119 7 N 7.641819 5.254077 5.409501 4.441217 2.188838 8 N 2.555508 5.214015 7.458550 2.799462 4.384255 9 N 9.343829 12.639389 13.278733 9.056830 10.180271 10 C 7.260391 5.787036 5.977169 4.017415 2.082106 11 C 6.584065 3.950088 5.078299 3.766977 1.345147 12 C 4.072500 2.987855 5.803162 2.416294 1.449832 13 C 4.022188 2.863020 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882762 2.440619 3.840137 15 C 3.723265 3.831197 5.624520 2.928123 5.027463 16 C 1.734123 4.173734 7.184903 2.957838 4.272144 17 C 1.716959 6.252869 9.556530 5.014861 5.939457 18 C 2.539534 6.282289 8.832023 4.117940 5.355545 19 C 8.188717 11.525858 12.375057 8.027790 9.185383 20 C 3.984517 7.575303 9.555533 4.800611 6.068410 21 C 4.696665 8.645468 10.901277 6.118747 7.058808 22 C 6.071687 9.877475 11.715609 7.007381 7.969574 23 C 6.755367 10.156782 11.317505 6.807751 8.011202 24 C 6.293536 9.271114 10.030104 5.656633 7.155760 25 C 4.977568 7.949328 9.075966 4.519131 6.132095 26 C 5.240827 2.369258 3.620463 2.355752 2.961765 27 C 6.417439 3.621010 2.346358 2.650570 3.586589 28 C 7.575751 4.072224 1.343901 4.036243 4.584291 29 C 7.801855 3.615424 2.349607 4.946974 5.053886 30 C 6.868945 2.344342 3.607701 4.795080 4.629316 31 C 5.549085 1.353476 4.062834 3.679102 3.618572 32 H 8.065734 6.861149 6.599666 4.739246 3.123406 33 H 6.731975 3.330435 4.887423 4.255213 2.134246 34 H 4.165586 4.768274 5.749171 0.974499 3.208923 35 H 2.834424 2.249353 6.202199 3.358447 4.122685 36 H 2.452826 7.156012 10.634440 6.078573 6.864825 37 H 4.417730 8.637001 11.407222 6.614277 7.305213 38 H 6.771101 10.732117 12.757664 8.027873 8.818362 39 H 7.120636 9.729094 9.893966 5.846443 7.485841 40 H 4.918532 7.346117 8.078501 3.670617 5.633350 41 H 6.582506 4.511691 2.585901 2.263261 3.717593 42 H 8.834313 4.505986 2.589168 5.989951 6.016245 43 H 7.291839 2.556634 4.508647 5.761175 5.359281 44 H 4.094795 2.295667 6.138622 3.359554 2.079124 45 H 3.531318 3.836633 6.740429 2.705886 2.048142 46 H 4.207391 4.672464 5.544625 2.582438 5.136146 47 H 3.481058 4.401209 6.593703 3.918598 5.940818 48 H 4.619230 3.528221 4.881589 3.307313 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480329 6.441840 0.000000 9 N 9.224356 11.339615 7.628584 0.000000 10 C 1.319565 1.359512 5.768196 10.032848 0.000000 11 C 2.201651 1.320671 5.661015 11.374881 2.088868 12 C 2.435518 3.602599 3.348182 10.005463 3.474980 13 C 3.281344 4.363573 2.969785 10.016405 4.256146 14 C 4.615345 5.856759 2.477451 10.048910 5.712104 15 C 5.708721 6.853055 3.164477 10.350843 6.722532 16 C 4.747853 6.427217 1.301705 8.885668 6.006983 17 C 6.097673 8.073948 2.308074 7.753216 7.414772 18 C 5.302622 7.401910 1.381215 6.860045 6.610464 19 C 8.297980 10.464738 6.488042 1.157927 9.188295 20 C 5.691422 7.916747 2.466481 5.385890 6.925700 21 C 6.608866 8.853415 3.731778 4.830893 7.807593 22 C 7.330430 9.584672 4.877066 3.508253 8.428057 23 C 7.241108 9.463471 5.082471 2.596093 8.246316 24 C 6.413615 8.592216 4.250738 3.508556 7.413872 25 C 5.582845 7.776331 2.869320 4.832106 6.708919 26 C 3.968112 4.256291 4.434195 11.372072 4.565793 27 C 4.310894 4.309629 5.216643 11.585038 4.639628 28 C 5.374829 4.839119 6.565109 12.913741 5.453291 29 C 6.067259 5.297954 7.223642 13.977479 6.132266 30 C 5.829163 5.250739 6.683880 13.809341 6.075885 31 C 4.846881 4.747709 5.348167 12.568948 5.340559 32 H 2.099626 2.152036 6.400924 9.769799 1.080737 33 H 3.229959 2.150793 6.133805 12.303036 3.150014 34 H 3.214710 4.975884 1.978539 8.181333 4.337543 35 H 5.108552 6.101405 3.321217 10.943639 6.142867 36 H 6.974021 8.972873 3.350899 7.706301 8.280140 37 H 6.979188 9.173095 4.068961 5.637104 8.202556 38 H 8.164651 10.402181 5.836394 3.487595 9.234576 39 H 6.665198 8.738560 4.893295 3.488201 7.544644 40 H 5.159746 7.246123 2.520732 5.647900 6.256292 41 H 4.110460 4.391624 4.985146 10.808866 4.448998 42 H 7.003767 6.004662 8.298736 14.987768 6.940105 43 H 6.625943 5.928624 7.431464 14.701763 6.849225 44 H 3.264235 3.971108 4.035034 10.905887 4.128823 45 H 2.521486 4.196607 2.733613 9.136787 3.756161 46 H 5.583324 6.871482 2.968433 9.613110 6.584652 47 H 6.623798 7.853588 3.464596 10.531455 7.699788 48 H 6.029633 6.830790 4.169472 11.308888 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827244 3.914047 2.551042 1.534591 0.000000 16 C 5.435059 2.956859 2.518798 1.506663 2.483359 17 C 7.216292 4.762576 4.810637 3.914174 4.677917 18 C 6.680900 4.355693 4.268618 3.669748 4.344310 19 C 10.414674 8.933252 8.936909 8.922545 9.254942 20 C 7.408187 5.334084 5.287159 4.936562 5.475494 21 C 8.397305 6.367016 6.524190 6.143353 6.765273 22 C 9.284211 7.446895 7.594054 7.342828 7.879620 23 C 9.285360 7.636668 7.628389 7.536965 7.918429 24 C 8.402697 6.804470 6.607824 6.599996 6.859483 25 C 7.418250 5.607337 5.350840 5.237085 5.548833 26 C 3.205119 2.506566 1.523981 2.531170 3.006493 27 C 3.592859 3.568770 2.536965 3.623761 3.675425 28 C 4.221183 4.698786 3.806975 4.768892 4.683820 29 C 4.521313 5.054414 4.348111 5.121330 5.137442 30 C 4.214173 4.367912 3.843128 4.414492 4.679887 31 C 3.558520 3.090516 2.553829 3.112255 3.643529 32 H 3.132467 4.460882 5.181555 6.618735 7.568329 33 H 1.081515 2.856864 3.537730 4.810495 5.840019 34 H 4.348831 2.645263 1.931026 2.509667 3.071931 35 H 4.876914 2.762399 2.165313 1.092982 2.159902 36 H 8.138798 5.719144 5.868594 4.950109 5.679090 37 H 8.632674 6.514229 6.807182 6.304173 7.042544 38 H 10.123104 8.306583 8.554148 8.274262 8.860701 39 H 8.657640 7.268978 6.957010 7.080260 7.202168 40 H 6.864925 5.126898 4.638936 4.612770 4.771682 41 H 3.906264 3.820706 2.739667 3.875079 3.819066 42 H 5.344953 6.099433 5.431046 6.173120 6.106525 43 H 4.867297 5.044425 4.688194 5.085134 5.397079 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312029 1.091442 2.178590 2.765464 4.188990 46 H 6.001378 4.198217 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239787 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758812 10.319624 6.777513 27 C 4.886751 7.252603 6.585459 10.596488 7.417823 28 C 6.136801 8.537812 7.935506 11.943777 8.799181 29 C 6.574815 8.974337 8.560636 12.967998 9.573818 30 C 5.854490 8.179337 7.946962 12.750333 9.092495 31 C 4.506585 6.813971 6.585662 11.490560 7.752111 32 H 6.802741 8.040503 7.144882 9.018535 7.253457 33 H 5.688129 7.593711 7.199280 11.311400 8.078091 34 H 2.489412 4.245080 3.229229 7.127265 3.829905 35 H 2.120821 4.259099 4.328715 9.803633 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818109 2.734901 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636445 2.673580 3.405810 40 H 3.776279 4.027395 2.685768 4.597589 2.150692 41 H 4.924951 7.180560 6.337321 9.864004 6.984308 42 H 7.639954 10.041080 9.638749 13.993087 10.647234 43 H 6.488288 8.720009 8.631024 13.624695 9.850629 44 H 3.342994 5.069748 4.941471 9.816843 6.063088 45 H 2.571647 3.923343 3.505805 8.053049 4.429480 46 H 2.756880 4.791191 4.174119 8.553931 5.068631 47 H 2.695086 4.494733 4.395862 9.426958 5.581248 48 H 3.437676 5.711745 5.399180 10.229339 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086661 9.048550 7.955418 6.740456 27 C 8.739149 9.657219 9.422718 8.216058 7.123675 28 C 10.121057 11.043108 10.790948 9.565947 8.494037 29 C 10.854829 11.875954 11.752530 10.585834 9.433791 30 C 10.305453 11.423963 11.461831 10.391286 9.153605 31 C 8.942490 10.082148 10.175680 9.154090 7.887113 32 H 8.053462 8.508951 8.218415 7.430823 6.913940 33 H 9.089918 10.064523 10.129266 9.234727 8.168139 34 H 5.155131 6.041671 5.872953 4.756767 3.573871 35 H 6.798195 8.069741 8.394608 7.545761 6.169694 36 H 2.924852 4.245391 5.261181 5.279981 4.283662 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326880 9.130284 8.762112 7.500375 6.509245 42 H 11.934130 12.945658 12.796116 11.610050 10.478232 43 H 11.013411 12.183975 12.307549 11.286136 10.016438 44 H 7.009672 8.170441 8.489827 7.732946 6.498095 45 H 5.364792 6.456127 6.741651 6.029196 4.846702 46 H 6.425424 7.411097 7.280398 6.125325 4.893926 47 H 6.780603 7.934266 8.075964 7.110791 5.798534 48 H 7.825696 8.926544 8.915962 7.805393 6.523562 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463564 6.245192 7.015549 7.070517 33 H 3.044794 3.539004 3.907030 3.884084 3.429563 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969729 5.021710 4.065966 36 H 7.287383 8.326591 9.605354 10.008499 9.167025 37 H 8.326589 9.166270 10.530233 11.147913 10.474820 38 H 10.060590 10.676159 12.062280 12.863731 12.365127 39 H 8.192039 8.270452 9.572215 10.686531 10.632265 40 H 5.930979 6.198392 7.549225 8.540921 8.353816 41 H 2.150783 1.082290 2.146933 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990455 4.917538 4.969178 4.034982 45 H 3.457247 4.471189 5.688341 6.113773 5.417533 46 H 3.347476 3.694256 4.800375 5.516675 5.290036 47 H 4.007626 4.731026 5.656758 5.990227 5.435539 48 H 2.667861 3.178203 3.938773 4.281109 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376468 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966297 4.925177 0.000000 35 H 2.796647 7.125231 4.720380 3.515219 0.000000 36 H 7.805754 8.861666 8.518165 5.285763 5.201911 37 H 9.093295 8.518439 9.255001 5.684156 6.805444 38 H 11.009706 9.277482 10.904820 7.065710 8.938839 39 H 9.467728 7.466201 9.520629 5.037332 8.088525 40 H 7.143609 6.519860 7.581219 2.783117 5.628327 41 H 3.371841 5.124942 4.127961 3.185737 4.516325 42 H 3.388286 7.773964 4.646097 6.937073 6.028472 43 H 2.134547 7.863790 3.942475 6.556776 4.534101 44 H 2.799659 5.165070 2.694386 3.631112 2.580061 45 H 4.099119 4.604424 3.798658 2.526056 3.094569 46 H 4.288518 7.319746 6.177154 2.624150 3.062930 47 H 4.442089 8.545838 6.759367 3.894074 2.514813 48 H 3.111743 7.776607 5.647109 3.725561 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709140 2.464196 0.000000 39 H 6.294395 4.960128 4.302276 0.000000 40 H 4.753675 4.298181 4.959721 2.479203 0.000000 41 H 8.257333 8.866679 10.172207 7.450045 5.536438 42 H 11.070710 12.230998 13.937776 11.671743 9.566037 43 H 9.655806 11.097071 13.091921 11.581372 9.260957 44 H 5.955786 7.009140 8.973045 8.261354 6.070400 45 H 4.829080 5.474607 7.277577 6.600958 4.538250 46 H 5.804381 6.861046 8.438311 6.353468 4.009309 47 H 5.388496 6.968890 8.867554 7.527567 5.133077 48 H 6.710696 8.105470 9.918250 8.070912 5.680736 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966487 4.506677 0.000000 45 H 4.552399 7.169193 6.066690 1.778074 0.000000 46 H 3.522744 6.479688 6.126830 4.755437 4.377613 47 H 4.896010 6.910717 6.020188 4.915415 4.848548 48 H 3.518282 5.183664 4.622089 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927921859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000021 -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 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1281 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 2.33D-15 for 3049 812. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000152 -0.000002911 -0.000001090 2 9 -0.000001155 -0.000001283 -0.000000319 3 9 0.000000897 0.000002930 0.000001027 4 8 0.000000398 0.000001020 0.000000243 5 7 -0.000002319 0.000000586 0.000001077 6 7 -0.000002108 0.000001646 0.000001330 7 7 -0.000003052 0.000002405 0.000001903 8 7 0.000000858 -0.000000978 -0.000000806 9 7 0.000001377 0.000001138 0.000000226 10 6 -0.000002481 0.000001976 0.000001392 11 6 -0.000002297 0.000001085 0.000000900 12 6 -0.000001135 0.000000009 0.000000289 13 6 0.000000006 -0.000000324 0.000000201 14 6 0.000000520 -0.000001029 -0.000000599 15 6 0.000001721 -0.000001012 -0.000000982 16 6 0.000000144 -0.000001476 -0.000000763 17 6 0.000000090 -0.000002545 -0.000001133 18 6 0.000000220 -0.000001465 -0.000000702 19 6 0.000000750 0.000001041 -0.000000358 20 6 0.000000551 -0.000000885 -0.000000520 21 6 0.000000200 -0.000001427 -0.000000379 22 6 0.000000402 -0.000000872 -0.000000488 23 6 0.000001162 0.000000070 -0.000000003 24 6 0.000001326 0.000000706 -0.000000074 25 6 0.000001543 -0.000000003 -0.000000340 26 6 0.000000141 0.000000392 0.000000111 27 6 0.000000378 0.000001492 0.000000588 28 6 0.000000775 0.000001839 0.000000314 29 6 -0.000000028 0.000001171 0.000000610 30 6 -0.000000493 0.000000110 0.000000140 31 6 -0.000000350 -0.000000248 -0.000000178 32 1 -0.000002822 0.000002929 0.000002053 33 1 -0.000002620 0.000000858 0.000001085 34 1 0.000000521 0.000000561 0.000000054 35 1 0.000000157 -0.000001836 -0.000000713 36 1 0.000000046 -0.000003305 -0.000001388 37 1 -0.000000255 -0.000002242 -0.000000859 38 1 0.000000015 -0.000001248 -0.000000575 39 1 0.000001814 0.000001542 0.000000098 40 1 0.000001522 0.000000546 -0.000000217 41 1 0.000000876 0.000002021 0.000000650 42 1 0.000000153 0.000001502 0.000000568 43 1 -0.000000828 -0.000000469 0.000000050 44 1 -0.000001815 -0.000000983 0.000000270 45 1 -0.000001559 -0.000000608 0.000000148 46 1 0.000002293 -0.000000195 -0.000000710 47 1 0.000002358 -0.000001601 -0.000001320 48 1 0.000001954 -0.000000629 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 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 0.000000440 RMS 0.000000103 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= -2.73D-11 DEPred=-5.32D-12 R= 5.13D+00 Trust test= 5.13D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00229 0.00286 0.00379 0.00648 Eigenvalues --- 0.00746 0.01021 0.01307 0.01364 0.01640 Eigenvalues --- 0.01743 0.01813 0.01896 0.02089 0.02101 Eigenvalues --- 0.02151 0.02158 0.02174 0.02191 0.02199 Eigenvalues --- 0.02203 0.02212 0.02218 0.02230 0.02234 Eigenvalues --- 0.02246 0.02267 0.02273 0.02290 0.02355 Eigenvalues --- 0.02487 0.02561 0.02761 0.03549 0.04438 Eigenvalues --- 0.04788 0.04945 0.05124 0.05461 0.05522 Eigenvalues --- 0.05663 0.05913 0.06671 0.06977 0.07672 Eigenvalues --- 0.07851 0.08412 0.08658 0.09438 0.12653 Eigenvalues --- 0.13997 0.15582 0.15854 0.15968 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16022 0.16039 0.16278 0.17190 0.17817 Eigenvalues --- 0.18914 0.19877 0.21337 0.21993 0.22109 Eigenvalues --- 0.22468 0.22884 0.22991 0.23503 0.24009 Eigenvalues --- 0.24197 0.24646 0.24839 0.24890 0.24976 Eigenvalues --- 0.25071 0.25216 0.25591 0.25976 0.27282 Eigenvalues --- 0.28224 0.29354 0.30250 0.30480 0.31024 Eigenvalues --- 0.32789 0.33561 0.34098 0.34487 0.34538 Eigenvalues --- 0.34665 0.34754 0.34959 0.35368 0.35426 Eigenvalues --- 0.35491 0.35494 0.35538 0.35565 0.35585 Eigenvalues --- 0.35666 0.35808 0.36071 0.36188 0.37422 Eigenvalues --- 0.39118 0.39355 0.40149 0.42221 0.42551 Eigenvalues --- 0.43027 0.43968 0.45818 0.45846 0.46323 Eigenvalues --- 0.46697 0.46849 0.47021 0.47538 0.47627 Eigenvalues --- 0.48040 0.48941 0.50169 0.50672 0.52169 Eigenvalues --- 0.53171 0.53587 0.54204 0.56276 0.59990 Eigenvalues --- 0.64752 0.67563 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.91151763D-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: 0.32055 0.67945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 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-0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000224 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.486040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947488 6.664924 2 9 0 -2.011508 10.803129 2.889731 3 9 0 2.350445 9.529476 -0.057383 4 8 0 1.107030 8.410688 4.442222 5 7 0 1.134157 11.170710 5.057503 6 7 0 2.182708 10.901443 5.860909 7 7 0 2.701716 12.555632 4.412706 8 7 0 -0.483061 7.355942 6.490667 9 7 0 3.712679 4.224958 12.039359 10 6 0 3.095470 11.756063 5.439312 11 6 0 1.462193 12.153000 4.199063 12 6 0 -0.086756 10.392947 5.137921 13 6 0 -0.044991 9.172812 4.182698 14 6 0 -1.330238 8.307950 4.366113 15 6 0 -1.303558 7.079366 3.446962 16 6 0 -1.463246 7.860836 5.798744 17 6 0 -2.194697 7.255957 8.035825 18 6 0 -0.875998 7.013150 7.769670 19 6 0 2.938074 4.698259 11.320494 20 6 0 0.107475 6.424444 8.696819 21 6 0 -0.142973 6.372057 10.074303 22 6 0 0.779620 5.803854 10.938407 23 6 0 1.975763 5.285747 10.427668 24 6 0 2.242382 5.340182 9.055325 25 6 0 1.310156 5.907474 8.199273 26 6 0 0.061083 9.664470 2.744108 27 6 0 1.175300 9.353179 1.965819 28 6 0 1.265847 9.842499 0.671818 29 6 0 0.286645 10.641015 0.103425 30 6 0 -0.829848 10.957610 0.870881 31 6 0 -0.920228 10.467498 2.162848 32 1 0 4.075893 11.808845 5.890950 33 1 0 0.774537 12.537138 3.457955 34 1 0 0.973781 7.975264 5.303790 35 1 0 -2.195496 8.928234 4.118758 36 1 0 -2.751211 7.051458 8.938383 37 1 0 -1.057048 6.792651 10.479354 38 1 0 0.584430 5.766431 12.004046 39 1 0 3.171356 4.937389 8.667868 40 1 0 1.505781 5.947129 7.134005 41 1 0 1.965617 8.736377 2.373623 42 1 0 0.400010 11.002643 -0.911412 43 1 0 -1.629126 11.578417 0.483678 44 1 0 -0.935029 11.038165 4.903694 45 1 0 -0.171308 10.052921 6.171594 46 1 0 -0.415626 6.478938 3.655560 47 1 0 -2.191421 6.465179 3.611190 48 1 0 -1.283094 7.385998 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828271 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660525 4.226026 4.800439 0.000000 5 N 5.455277 3.837911 5.507728 2.827902 0.000000 6 N 5.987579 5.140916 6.077550 3.061637 1.348120 7 N 7.641794 5.254065 5.409502 4.441223 2.188838 8 N 2.555509 5.214019 7.458549 2.799465 4.384269 9 N 9.343827 12.639397 13.278733 9.056833 10.180303 10 C 7.260372 5.787027 5.977157 4.017414 2.082106 11 C 6.584038 3.950077 5.078307 3.766985 1.345147 12 C 4.072476 2.987856 5.803164 2.416293 1.449831 13 C 4.022178 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723281 3.831203 5.624518 2.928121 5.027464 16 C 1.734122 4.173733 7.184903 2.957839 4.272143 17 C 1.716959 6.252862 9.556528 5.014857 5.939441 18 C 2.539534 6.282287 8.832020 4.117939 5.355546 19 C 8.188715 11.525865 12.375057 8.027793 9.185412 20 C 3.984517 7.575305 9.555531 4.800611 6.068422 21 C 4.696666 8.645456 10.901260 6.118730 7.058783 22 C 6.071688 9.877467 11.715594 7.007368 7.969559 23 C 6.755366 10.156788 11.317504 6.807754 8.011227 24 C 6.293533 9.271134 10.030119 5.656655 7.155823 25 C 4.977565 7.949348 9.075983 4.519156 6.132157 26 C 5.240820 2.369259 3.620463 2.355752 2.961763 27 C 6.417435 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036243 4.584291 29 C 7.801849 3.615424 2.349607 4.946974 5.053883 30 C 6.868938 2.344342 3.607701 4.795080 4.629312 31 C 5.549076 1.353477 4.062833 3.679102 3.618568 32 H 8.065718 6.861140 6.599648 4.739244 3.123406 33 H 6.731945 3.330423 4.887445 4.255224 2.134246 34 H 4.165582 4.768275 5.749169 0.974498 3.208933 35 H 2.834423 2.249354 6.202195 3.358447 4.122685 36 H 2.452828 7.156004 10.634438 6.078568 6.864805 37 H 4.417733 8.636974 11.407192 6.614245 7.305152 38 H 6.771103 10.732100 12.757640 8.027851 8.818327 39 H 7.120632 9.729125 9.893996 5.846480 7.485935 40 H 4.918526 7.346151 8.078535 3.670670 5.633451 41 H 6.582503 4.511691 2.585901 2.263260 3.717595 42 H 8.834308 4.505986 2.589167 5.989951 6.016242 43 H 7.291830 2.556634 4.508647 5.761175 5.359276 44 H 4.094762 2.295669 6.138629 3.359553 2.079124 45 H 3.531294 3.836636 6.740429 2.705883 2.048143 46 H 4.207406 4.672469 5.544626 2.582436 5.136146 47 H 3.481083 4.401214 6.593701 3.918597 5.940818 48 H 4.619244 3.528228 4.881586 3.307310 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480347 6.441856 0.000000 9 N 9.224398 11.339666 7.628583 0.000000 10 C 1.319565 1.359512 5.768215 10.032901 0.000000 11 C 2.201651 1.320671 5.661028 11.374919 2.088868 12 C 2.435518 3.602599 3.348190 10.005480 3.474980 13 C 3.281341 4.363573 2.969788 10.016410 4.256143 14 C 4.615346 5.856759 2.477449 10.048907 5.712104 15 C 5.708719 6.853055 3.164466 10.350824 6.722529 16 C 4.747857 6.427217 1.301705 8.885667 6.006986 17 C 6.097664 8.073934 2.308075 7.753214 7.414762 18 C 5.302629 7.401915 1.381215 6.860044 6.610472 19 C 8.298020 10.464784 6.488041 1.157927 9.188344 20 C 5.691441 7.916766 2.466481 5.385889 6.925722 21 C 6.608844 8.853391 3.731774 4.830893 7.807571 22 C 7.330420 9.584661 4.877062 3.508254 8.428048 23 C 7.241144 9.463509 5.082470 2.596093 8.246359 24 C 6.413695 8.592300 4.250741 3.508555 7.413962 25 C 5.582923 7.776409 2.869324 4.832105 6.709004 26 C 3.968104 4.256287 4.434196 11.372077 4.565785 27 C 4.310884 4.309629 5.216643 11.585040 4.639618 28 C 5.374818 4.839117 6.565109 12.913742 5.453279 29 C 6.067248 5.297945 7.223642 13.977482 6.132252 30 C 5.829154 5.250728 6.683881 13.809346 6.075871 31 C 4.846873 4.747699 5.348169 12.568954 5.340548 32 H 2.099626 2.152036 6.400944 9.769862 1.080737 33 H 3.229959 2.150793 6.133815 12.303069 3.150014 34 H 3.214718 4.975898 1.978541 8.181336 4.337554 35 H 5.108554 6.101402 3.321217 10.943640 6.142866 36 H 6.974008 8.972853 3.350899 7.706297 8.280126 37 H 6.979128 9.173030 4.068953 5.637105 8.202493 38 H 8.164617 10.402144 5.836389 3.487596 9.234541 39 H 6.665313 8.738684 4.893299 3.488200 7.544777 40 H 5.159868 7.246244 2.520740 5.647900 6.256422 41 H 4.110451 4.391630 4.985146 10.808866 4.448991 42 H 7.003756 6.004653 8.298736 14.987770 6.940090 43 H 6.625934 5.928609 7.431465 14.701769 6.849210 44 H 3.264236 3.971106 4.035037 10.905902 4.128824 45 H 2.521489 4.196607 2.733623 9.136803 3.756164 46 H 5.583320 6.871485 2.968419 9.613085 6.584650 47 H 6.623797 7.853588 3.464584 10.531430 7.699786 48 H 6.029628 6.830789 4.169463 11.308869 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827246 3.914047 2.551042 1.534591 0.000000 16 C 5.435058 2.956856 2.518797 1.506663 2.483360 17 C 7.216275 4.762559 4.810630 3.914175 4.677925 18 C 6.680900 4.355689 4.268616 3.669746 4.344306 19 C 10.414709 8.933267 8.936914 8.922542 9.254924 20 C 7.408200 5.334088 5.287160 4.936560 5.475485 21 C 8.397280 6.366991 6.524173 6.143347 6.765271 22 C 9.284197 7.446879 7.594042 7.342823 7.879614 23 C 9.285389 7.636681 7.628392 7.536962 7.918413 24 C 8.402765 6.804510 6.607845 6.599997 6.859459 25 C 7.418315 5.607379 5.350863 5.237087 5.548810 26 C 3.205119 2.506567 1.523982 2.531170 3.006495 27 C 3.592866 3.568772 2.536965 3.623760 3.675424 28 C 4.221188 4.698788 3.806975 4.768891 4.683820 29 C 4.521312 5.054416 4.348111 5.121329 5.137444 30 C 4.214168 4.367913 3.843128 4.414492 4.679890 31 C 3.558514 3.090517 2.553830 3.112255 3.643532 32 H 3.132467 4.460882 5.181552 6.618735 7.568325 33 H 1.081515 2.856864 3.537735 4.810495 5.840024 34 H 4.348844 2.645267 1.931026 2.509665 3.071923 35 H 4.876911 2.762402 2.165313 1.092981 2.159902 36 H 8.138775 5.719124 5.868587 4.950110 5.679100 37 H 8.632611 6.514177 6.807151 6.304163 7.042550 38 H 10.123067 8.306552 8.554127 8.274255 8.860699 39 H 8.657743 7.269039 6.957044 7.080264 7.202138 40 H 6.865029 5.126970 4.638980 4.612776 4.771649 41 H 3.906275 3.820707 2.739667 3.875078 3.819064 42 H 5.344952 6.099435 5.431046 6.173119 6.106527 43 H 4.867288 5.044426 4.688195 5.085134 5.397083 44 H 2.736062 1.091209 2.188959 2.810561 4.234379 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001382 4.198216 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239789 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024276 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939356 3.765105 2.455004 2.421152 25 C 4.155709 3.758872 2.487236 3.722142 1.400446 26 C 3.861020 6.236325 5.758810 10.319628 6.777513 27 C 4.886750 7.252599 6.585457 10.596489 7.417823 28 C 6.136800 8.537808 7.935504 11.943778 8.799180 29 C 6.574814 8.974333 8.560634 12.968001 9.573818 30 C 5.854489 8.179332 7.946960 12.750338 9.092495 31 C 4.506584 6.813965 6.585661 11.490565 7.752112 32 H 6.802746 8.040496 7.144894 9.018593 7.253484 33 H 5.688126 7.593689 7.199277 11.311429 8.078100 34 H 2.489412 4.245076 3.229227 7.127267 3.829906 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488736 1.079879 2.209928 6.601511 2.936594 37 H 4.818103 2.734909 2.724662 4.588572 2.160815 38 H 6.861872 5.068433 4.649419 2.673550 3.405616 39 H 6.185302 5.879606 4.636445 2.673579 3.405809 40 H 3.776283 4.027387 2.685766 4.597589 2.150692 41 H 4.924950 7.180557 6.337319 9.864004 6.984306 42 H 7.639953 10.041076 9.638746 13.993089 10.647234 43 H 6.488286 8.720003 8.631022 13.624701 9.850630 44 H 3.342985 5.069724 4.941462 9.816855 6.063088 45 H 2.571645 3.923324 3.505801 8.053063 4.429484 46 H 2.756880 4.791198 4.174114 8.553907 5.068619 47 H 2.695087 4.494746 4.395858 9.426934 5.581237 48 H 3.437677 5.711752 5.399176 10.229321 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038245 9.086649 9.048553 7.955437 6.740477 27 C 8.739132 9.657205 9.422719 8.216076 7.123694 28 C 10.121041 11.043094 10.790949 9.565964 8.494055 29 C 10.854813 11.875941 11.752532 10.585851 9.433808 30 C 10.305438 11.423952 11.461835 10.391304 9.153623 31 C 8.942476 10.082137 10.175685 9.154109 7.887132 32 H 8.053443 8.508946 8.218465 7.430924 6.914033 33 H 9.089891 10.064507 10.129290 9.234787 8.168197 34 H 5.155115 6.041659 5.872955 4.756787 3.573896 35 H 6.798191 8.069738 8.394609 7.545765 6.169699 36 H 2.924860 4.245395 5.261177 5.279972 4.283652 37 H 1.084666 2.135836 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326862 9.130269 8.762111 7.500392 6.509264 42 H 11.934114 12.945645 12.796118 11.610066 10.478249 43 H 11.013397 12.183965 12.307553 11.286154 10.016456 44 H 7.009644 8.170422 8.489836 7.732980 6.498129 45 H 5.364765 6.456109 6.741664 6.029238 4.846746 46 H 6.425420 7.411087 7.280377 6.125294 4.893896 47 H 6.780608 7.934264 8.075943 7.110755 5.798498 48 H 7.825692 8.926536 8.915947 7.805371 6.523541 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463551 6.245175 7.015530 7.070501 33 H 3.044802 3.539022 3.907048 3.884095 3.429564 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742965 4.022187 4.969726 5.021707 4.065964 36 H 7.287377 8.326587 9.605351 10.008495 9.167019 37 H 8.326559 9.166240 10.530203 11.147884 10.474791 38 H 10.060569 10.676136 12.062258 12.863710 12.365108 39 H 8.192071 8.270484 9.572246 10.686562 10.632296 40 H 5.931018 6.198430 7.549261 8.540955 8.353850 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347478 3.694256 4.800376 5.516678 5.290040 47 H 4.007627 4.731025 5.656758 5.990228 5.435542 48 H 2.667862 3.178201 3.938772 4.281111 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376456 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966307 4.925190 0.000000 35 H 2.796645 7.125230 4.720376 3.515219 0.000000 36 H 7.805748 8.861655 8.518138 5.285759 5.201912 37 H 9.093266 8.518377 9.254938 5.684127 6.805436 38 H 11.009687 9.277448 10.904783 7.065690 8.938834 39 H 9.467759 7.466350 9.520721 5.037366 8.088532 40 H 7.143645 6.519999 7.581312 2.783172 5.628335 41 H 3.371841 5.124931 4.127982 3.185735 4.516323 42 H 3.388286 7.773944 4.646108 6.937072 6.028469 43 H 2.134547 7.863774 3.942470 6.556776 4.534099 44 H 2.799663 5.165072 2.694383 3.631114 2.580060 45 H 4.099122 4.604427 3.798657 2.526058 3.094575 46 H 4.288522 7.319742 6.177162 2.624139 3.062930 47 H 4.442092 8.545836 6.759370 3.894067 2.514813 48 H 3.111748 7.776600 5.647116 3.725553 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304725 0.000000 38 H 4.709149 2.464197 0.000000 39 H 6.294384 4.960129 4.302276 0.000000 40 H 4.753661 4.298181 4.959722 2.479205 0.000000 41 H 8.257329 8.866648 10.172183 7.450077 5.536478 42 H 11.070705 12.230969 13.937754 11.671773 9.566070 43 H 9.655800 11.097043 13.091902 11.581402 9.260988 44 H 5.955759 7.009084 8.973012 8.261409 6.070460 45 H 4.829058 5.474550 7.277543 6.601020 4.538325 46 H 5.804391 6.861049 8.438306 6.353428 4.009265 47 H 5.388513 6.968911 8.867561 7.527518 5.133021 48 H 6.710706 8.105472 9.918246 8.070884 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484778 5.966494 4.506682 0.000000 45 H 4.552397 7.169194 6.066693 1.778074 0.000000 46 H 3.522742 6.479692 6.126835 4.755435 4.377610 47 H 4.896007 6.910718 6.020192 4.915414 4.848548 48 H 3.518278 5.183665 4.622095 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926048195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000010 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 3.11D-15 for 635. 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 3.11D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3236 2609. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000029 -0.000002962 -0.000001159 2 9 -0.000000993 -0.000001332 -0.000000313 3 9 0.000001029 0.000002887 0.000000921 4 8 0.000000451 0.000000879 0.000000196 5 7 -0.000001963 0.000000652 0.000000934 6 7 -0.000002190 0.000001550 0.000001247 7 7 -0.000002815 0.000002307 0.000001762 8 7 0.000000644 -0.000000860 -0.000000595 9 7 0.000001346 0.000001223 0.000000231 10 6 -0.000002629 0.000002086 0.000001518 11 6 -0.000002514 0.000001147 0.000001174 12 6 -0.000001368 -0.000000138 0.000000329 13 6 -0.000000101 -0.000000097 0.000000010 14 6 0.000000436 -0.000001132 -0.000000657 15 6 0.000001830 -0.000000898 -0.000000923 16 6 0.000000582 -0.000001531 -0.000000726 17 6 0.000000161 -0.000002623 -0.000001130 18 6 0.000000438 -0.000001501 -0.000000777 19 6 0.000000980 0.000000848 -0.000000186 20 6 0.000000590 -0.000000914 -0.000000622 21 6 0.000000167 -0.000001446 -0.000000567 22 6 0.000000316 -0.000000892 -0.000000430 23 6 0.000001096 0.000000140 -0.000000157 24 6 0.000001457 0.000000723 -0.000000029 25 6 0.000001221 0.000000193 -0.000000295 26 6 0.000000030 0.000000405 0.000000184 27 6 0.000000448 0.000001498 0.000000490 28 6 0.000000590 0.000001845 0.000000563 29 6 0.000000035 0.000001172 0.000000528 30 6 -0.000000463 0.000000122 0.000000138 31 6 -0.000000483 -0.000000258 0.000000025 32 1 -0.000002827 0.000002933 0.000002007 33 1 -0.000002637 0.000000838 0.000001047 34 1 0.000000503 0.000000544 0.000000131 35 1 0.000000141 -0.000001769 -0.000000731 36 1 -0.000000012 -0.000003289 -0.000001392 37 1 -0.000000275 -0.000002332 -0.000000856 38 1 0.000000010 -0.000001302 -0.000000555 39 1 0.000001834 0.000001599 0.000000115 40 1 0.000001557 0.000000577 -0.000000187 41 1 0.000000875 0.000002007 0.000000599 42 1 0.000000128 0.000001516 0.000000572 43 1 -0.000000799 -0.000000453 0.000000032 44 1 -0.000001813 -0.000000927 0.000000205 45 1 -0.000001499 -0.000000602 0.000000149 46 1 0.000002269 -0.000000212 -0.000000712 47 1 0.000002307 -0.000001613 -0.000001314 48 1 0.000001938 -0.000000608 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 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 0.000000176 RMS 0.000000046 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 3.14D-11 DEPred=-4.49D-11 R=-6.99D-01 Trust test=-6.99D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00179 0.00270 0.00350 0.00679 Eigenvalues --- 0.00776 0.01001 0.01313 0.01494 0.01640 Eigenvalues --- 0.01772 0.01835 0.01887 0.02088 0.02100 Eigenvalues --- 0.02150 0.02159 0.02190 0.02191 0.02197 Eigenvalues --- 0.02206 0.02213 0.02219 0.02233 0.02240 Eigenvalues --- 0.02245 0.02267 0.02280 0.02286 0.02375 Eigenvalues --- 0.02491 0.02563 0.02767 0.03566 0.04434 Eigenvalues --- 0.04797 0.05043 0.05129 0.05481 0.05561 Eigenvalues --- 0.05669 0.05925 0.06664 0.06938 0.07595 Eigenvalues --- 0.08368 0.08568 0.08655 0.09493 0.12907 Eigenvalues --- 0.14423 0.15549 0.15833 0.15963 0.15989 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16021 0.16054 0.16299 0.16987 0.17828 Eigenvalues --- 0.18872 0.19816 0.21527 0.22006 0.22067 Eigenvalues --- 0.22521 0.22953 0.22978 0.23543 0.24015 Eigenvalues --- 0.24324 0.24646 0.24832 0.24902 0.25033 Eigenvalues --- 0.25079 0.25205 0.25626 0.25952 0.27027 Eigenvalues --- 0.28246 0.29358 0.30266 0.30495 0.31170 Eigenvalues --- 0.33272 0.33963 0.34178 0.34497 0.34558 Eigenvalues --- 0.34665 0.34755 0.34984 0.35400 0.35437 Eigenvalues --- 0.35494 0.35506 0.35538 0.35567 0.35595 Eigenvalues --- 0.35688 0.35812 0.36097 0.36319 0.37778 Eigenvalues --- 0.38990 0.39302 0.40246 0.42238 0.42559 Eigenvalues --- 0.42994 0.43916 0.45819 0.45862 0.46361 Eigenvalues --- 0.46855 0.46934 0.47067 0.47589 0.47676 Eigenvalues --- 0.48053 0.48938 0.50203 0.50869 0.52576 Eigenvalues --- 0.53014 0.53592 0.54214 0.56160 0.59987 Eigenvalues --- 0.64842 0.67590 1.30334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.66039169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74467 0.25533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 -0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 -0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 0.00000 -0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 -0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 0.00000 0.00000 2.06797 A73 2.07377 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.495120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947509 6.664935 2 9 0 -2.011512 10.803126 2.889723 3 9 0 2.350445 9.529464 -0.057382 4 8 0 1.107028 8.410694 4.442226 5 7 0 1.134158 11.170715 5.057500 6 7 0 2.182702 10.901453 5.860918 7 7 0 2.701728 12.555623 4.412699 8 7 0 -0.483062 7.355947 6.490671 9 7 0 3.712679 4.224941 12.039350 10 6 0 3.095471 11.756063 5.439317 11 6 0 1.462205 12.152994 4.199051 12 6 0 -0.086758 10.392956 5.137918 13 6 0 -0.044993 9.172818 4.182699 14 6 0 -1.330240 8.307955 4.366118 15 6 0 -1.303561 7.079369 3.446970 16 6 0 -1.463246 7.860846 5.798751 17 6 0 -2.194694 7.255975 8.035835 18 6 0 -0.875996 7.013159 7.769675 19 6 0 2.938074 4.698246 11.320487 20 6 0 0.107476 6.424446 8.696821 21 6 0 -0.142986 6.372021 10.074301 22 6 0 0.779606 5.803813 10.938402 23 6 0 1.975764 5.285739 10.427664 24 6 0 2.242397 5.340213 9.055325 25 6 0 1.310171 5.907509 8.199277 26 6 0 0.061081 9.664469 2.744107 27 6 0 1.175298 9.353176 1.965820 28 6 0 1.265847 9.842490 0.671817 29 6 0 0.286644 10.641002 0.103420 30 6 0 -0.829851 10.957599 0.870873 31 6 0 -0.920231 10.467493 2.162842 32 1 0 4.075891 11.808846 5.890961 33 1 0 0.774556 12.537125 3.457933 34 1 0 0.973778 7.975272 5.303794 35 1 0 -2.195499 8.928239 4.118762 36 1 0 -2.751207 7.051482 8.938394 37 1 0 -1.057075 6.792586 10.479352 38 1 0 0.584404 5.766359 12.004038 39 1 0 3.171383 4.937445 8.667870 40 1 0 1.505808 5.947193 7.134012 41 1 0 1.965616 8.736376 2.373627 42 1 0 0.400009 11.002626 -0.911419 43 1 0 -1.629129 11.578404 0.483666 44 1 0 -0.935028 11.038175 4.903686 45 1 0 -0.171313 10.052934 6.171591 46 1 0 -0.415628 6.478942 3.655568 47 1 0 -2.191424 6.465181 3.611202 48 1 0 -1.283100 7.385998 2.398796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828270 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455270 3.837919 5.507728 2.827899 0.000000 6 N 5.987565 5.140924 6.077562 3.061640 1.348119 7 N 7.641788 5.254078 5.409496 4.441213 2.188838 8 N 2.555509 5.214022 7.458547 2.799465 4.384271 9 N 9.343828 12.639405 13.278726 9.056833 10.180313 10 C 7.260360 5.787037 5.977164 4.017410 2.082106 11 C 6.584035 3.950088 5.078296 3.766974 1.345147 12 C 4.072470 2.987859 5.803164 2.416293 1.449831 13 C 4.022176 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723285 3.831199 5.624519 2.928123 5.027463 16 C 1.734123 4.173734 7.184902 2.957837 4.272141 17 C 1.716959 6.252863 9.556526 5.014854 5.939437 18 C 2.539534 6.282292 8.832018 4.117938 5.355547 19 C 8.188716 11.525873 12.375050 8.027793 9.185421 20 C 3.984517 7.575311 9.555528 4.800610 6.068426 21 C 4.696666 8.645476 10.901268 6.118741 7.058814 22 C 6.071687 9.877485 11.715600 7.007377 7.969589 23 C 6.755367 10.156795 11.317498 6.807754 8.011236 24 C 6.293535 9.271129 10.030101 5.656642 7.155806 25 C 4.977567 7.949340 9.075965 4.519140 6.132135 26 C 5.240818 2.369259 3.620463 2.355752 2.961766 27 C 6.417434 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036242 4.584292 29 C 7.801849 3.615423 2.349607 4.946973 5.053888 30 C 6.868938 2.344342 3.607701 4.795079 4.629318 31 C 5.549076 1.353477 4.062833 3.679102 3.618574 32 H 8.065703 6.861150 6.599661 4.739242 3.123406 33 H 6.731946 3.330434 4.887421 4.255209 2.134246 34 H 4.165578 4.768276 5.749168 0.974498 3.208930 35 H 2.834423 2.249354 6.202198 3.358447 4.122686 36 H 2.452826 7.156005 10.634436 6.078565 6.864799 37 H 4.417731 8.637005 11.407211 6.614265 7.305203 38 H 6.771102 10.732126 12.757652 8.027866 8.818371 39 H 7.120635 9.729111 9.893967 5.846459 7.485900 40 H 4.918531 7.346130 8.078504 3.670637 5.633401 41 H 6.582502 4.511691 2.585901 2.263260 3.717593 42 H 8.834308 4.505986 2.589167 5.989950 6.016246 43 H 7.291831 2.556634 4.508647 5.761175 5.359283 44 H 4.094760 2.295673 6.138627 3.359553 2.079124 45 H 3.531284 3.836637 6.740429 2.705884 2.048142 46 H 4.207411 4.672465 5.544623 2.582437 5.136145 47 H 3.481089 4.401212 6.593702 3.918598 5.940818 48 H 4.619247 3.528222 4.881589 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480346 6.441854 0.000000 9 N 9.224406 11.339669 7.628583 0.000000 10 C 1.319565 1.359512 5.768211 10.032905 0.000000 11 C 2.201651 1.320671 5.661028 11.374926 2.088868 12 C 2.435517 3.602599 3.348196 10.005493 3.474979 13 C 3.281345 4.363570 2.969790 10.016414 4.256144 14 C 4.615346 5.856758 2.477449 10.048907 5.712103 15 C 5.708721 6.853052 3.164463 10.350817 6.722529 16 C 4.747851 6.427214 1.301705 8.885667 6.006980 17 C 6.097652 8.073928 2.308075 7.753216 7.414751 18 C 5.302624 7.401912 1.381215 6.860045 6.610466 19 C 8.298028 10.464787 6.488041 1.157927 9.188347 20 C 5.691441 7.916765 2.466481 5.385890 6.925719 21 C 6.608872 8.853421 3.731778 4.830892 7.807599 22 C 7.330448 9.584690 4.877066 3.508253 8.428075 23 C 7.241149 9.463511 5.082470 2.596092 8.246359 24 C 6.413673 8.592270 4.250738 3.508555 7.413932 25 C 5.582895 7.776376 2.869319 4.832105 6.708969 26 C 3.968112 4.256287 4.434197 11.372078 4.565790 27 C 4.310894 4.309625 5.216642 11.585037 4.639623 28 C 5.374830 4.839115 6.565108 12.913739 5.453287 29 C 6.067260 5.297951 7.223642 13.977481 6.132264 30 C 5.829165 5.250738 6.683882 13.809349 6.075884 31 C 4.846883 4.747707 5.348171 12.568958 5.340558 32 H 2.099626 2.152036 6.400938 9.769863 1.080737 33 H 3.229959 2.150793 6.133817 12.303077 3.150014 34 H 3.214719 4.975889 1.978540 8.181337 4.337549 35 H 5.108554 6.101405 3.321218 10.943641 6.142867 36 H 6.973994 8.972846 3.350900 7.706301 8.280112 37 H 6.979175 9.173084 4.068962 5.637104 8.202542 38 H 8.164660 10.402191 5.836394 3.487595 9.234586 39 H 6.665273 8.738632 4.893294 3.488200 7.544724 40 H 5.159811 7.246179 2.520731 5.647899 6.256356 41 H 4.110460 4.391619 4.985144 10.808861 4.448992 42 H 7.003768 6.004660 8.298735 14.987769 6.940103 43 H 6.625945 5.928623 7.431467 14.701773 6.849225 44 H 3.264234 3.971109 4.035046 10.905918 4.128824 45 H 2.521485 4.196607 2.733630 9.136820 3.756162 46 H 5.583323 6.871478 2.968416 9.613076 6.584648 47 H 6.623798 7.853585 3.464578 10.531419 7.699785 48 H 6.029634 6.830788 4.169460 11.308862 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754995 2.547381 1.559965 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435056 2.956857 2.518796 1.506663 2.483360 17 C 7.216274 4.762558 4.810629 3.914174 4.677925 18 C 6.680902 4.355694 4.268617 3.669747 4.344304 19 C 10.414715 8.933279 8.936917 8.922542 9.254916 20 C 7.408203 5.334097 5.287162 4.936560 5.475480 21 C 8.397312 6.367021 6.524189 6.143352 6.765263 22 C 9.284228 7.446908 7.594056 7.342826 7.879605 23 C 9.285394 7.636693 7.628396 7.536962 7.918407 24 C 8.402743 6.804503 6.607836 6.599993 6.859456 25 C 7.418288 5.607367 5.350851 5.237081 5.548808 26 C 3.205116 2.506567 1.523982 2.531171 3.006494 27 C 3.592856 3.568771 2.536965 3.623760 3.675425 28 C 4.221180 4.698788 3.806975 4.768891 4.683820 29 C 4.521311 5.054416 4.348111 5.121329 5.137442 30 C 4.214173 4.367914 3.843128 4.414492 4.679888 31 C 3.558519 3.090519 2.553830 3.112255 3.643530 32 H 3.132467 4.460881 5.181553 6.618734 7.568325 33 H 1.081515 2.856864 3.537727 4.810493 5.840017 34 H 4.348836 2.645268 1.931026 2.509664 3.071923 35 H 4.876914 2.762402 2.165313 1.092981 2.159902 36 H 8.138773 5.719122 5.868585 4.950109 5.679101 37 H 8.632666 6.514223 6.807177 6.304173 7.042542 38 H 10.123115 8.306591 8.554147 8.274261 8.860689 39 H 8.657700 7.269019 6.957026 7.080256 7.202136 40 H 6.864973 5.126935 4.638953 4.612766 4.771651 41 H 3.906260 3.820706 2.739666 3.875079 3.819065 42 H 5.344952 6.099435 5.431046 6.173120 6.106525 43 H 4.867297 5.044428 4.688195 5.085135 5.397080 44 H 2.736066 1.091209 2.188960 2.810564 4.234381 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001374 4.198216 2.769874 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169643 1.092016 48 H 5.788079 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155706 3.758876 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758811 10.319629 6.777514 27 C 4.886749 7.252597 6.585456 10.596487 7.417821 28 C 6.136800 8.537807 7.935503 11.943775 8.799178 29 C 6.574814 8.974332 8.560634 12.968000 9.573818 30 C 5.854489 8.179333 7.946962 12.750340 9.092498 31 C 4.506584 6.813966 6.585663 11.490569 7.752115 32 H 6.802738 8.040481 7.144884 9.018592 7.253477 33 H 5.688126 7.593693 7.199281 11.311436 8.078105 34 H 2.489410 4.245073 3.229225 7.127268 3.829905 35 H 2.120821 4.259099 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818110 2.734901 2.724663 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673580 3.405810 40 H 3.776278 4.027395 2.685767 4.597589 2.150692 41 H 4.924949 7.180554 6.337316 9.863998 6.984303 42 H 7.639953 10.041076 9.638747 13.993087 10.647233 43 H 6.488287 8.720005 8.631025 13.624705 9.850633 44 H 3.342989 5.069729 4.941471 9.816871 6.063100 45 H 2.571644 3.923321 3.505807 8.053080 4.429495 46 H 2.756881 4.791199 4.174112 8.553898 5.068613 47 H 2.695087 4.494746 4.395854 9.426923 5.581229 48 H 3.437677 5.711752 5.399174 10.229315 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086661 9.048554 7.955427 6.740464 27 C 8.739143 9.657214 9.422717 8.216061 7.123678 28 C 10.121051 11.043103 10.790946 9.565949 8.494039 29 C 10.854826 11.875953 11.752531 10.585837 9.433794 30 C 10.305454 11.423966 11.461837 10.391294 9.153611 31 C 8.942493 10.082153 10.175688 9.154100 7.887121 32 H 8.053467 8.508970 8.218463 7.430889 6.913994 33 H 9.089924 10.064539 10.129297 9.234767 8.168172 34 H 5.155125 6.041667 5.872956 4.756776 3.573881 35 H 6.798198 8.069744 8.394610 7.545761 6.169694 36 H 2.924853 4.245391 5.261181 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130275 8.762106 7.500375 6.509247 42 H 11.934127 12.945656 12.796117 11.610052 10.478234 43 H 11.013415 12.183981 12.307557 11.286145 10.016445 44 H 7.009678 8.170454 8.489851 7.732976 6.498121 45 H 5.364799 6.456141 6.741679 6.029234 4.846736 46 H 6.425410 7.411077 7.280369 6.125291 4.893895 47 H 6.780592 7.934248 8.075933 7.110753 5.798499 48 H 7.825687 8.926530 8.915941 7.805367 6.523539 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533511 5.463560 6.245188 7.015546 7.070516 33 H 3.044790 3.539001 3.907028 3.884083 3.429563 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742967 4.022189 4.969728 5.021709 4.065966 36 H 7.287376 8.326585 9.605350 10.008494 9.167020 37 H 8.326584 9.166261 10.530225 11.147908 10.474819 38 H 10.060589 10.676152 12.062273 12.863728 12.365130 39 H 8.192051 8.270459 9.572220 10.686538 10.632275 40 H 5.930990 6.198400 7.549231 8.540927 8.353824 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347476 3.694255 4.800374 5.516674 5.290036 47 H 4.007627 4.731026 5.656759 5.990228 5.435541 48 H 2.667862 3.178204 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966302 4.925180 0.000000 35 H 2.796647 7.125231 4.720380 3.515218 0.000000 36 H 7.805748 8.861637 8.518141 5.285756 5.201911 37 H 9.093294 8.518423 9.254995 5.684145 6.805448 38 H 11.009710 9.277491 10.904831 7.065704 8.938843 39 H 9.467741 7.466291 9.520681 5.037347 8.088525 40 H 7.143620 6.519929 7.581260 2.783138 5.628325 41 H 3.371841 5.124936 4.127958 3.185734 4.516324 42 H 3.388286 7.773961 4.646096 6.937071 6.028471 43 H 2.134547 7.863790 3.942475 6.556776 4.534101 44 H 2.799664 5.165071 2.694389 3.631116 2.580063 45 H 4.099122 4.604424 3.798660 2.526060 3.094572 46 H 4.288519 7.319741 6.177150 2.624139 3.062930 47 H 4.442091 8.545835 6.759366 3.894065 2.514813 48 H 3.111745 7.776605 5.647108 3.725554 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753675 4.298181 4.959721 2.479204 0.000000 41 H 8.257327 8.866666 10.172195 7.450050 5.536446 42 H 11.070705 12.230993 13.937773 11.671748 9.566042 43 H 9.655801 11.097073 13.091926 11.581383 9.260964 44 H 5.955761 7.009135 8.973055 8.261392 6.070432 45 H 4.829054 5.474600 7.277586 6.601004 4.538292 46 H 5.804393 6.861039 8.438293 6.353427 4.009270 47 H 5.388514 6.968890 8.867540 7.527521 5.133033 48 H 6.710706 8.105468 9.918239 8.070881 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966493 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522742 6.479687 6.126830 4.755437 4.377611 47 H 4.896009 6.910718 6.020191 4.915416 4.848547 48 H 3.518283 5.183664 4.622090 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926489946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000037 -0.000001 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 3.11D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2563 468. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000174 -0.000003030 -0.000001263 2 9 -0.000000965 -0.000001312 -0.000000242 3 9 0.000001058 0.000002885 0.000000879 4 8 0.000000502 0.000000809 0.000000234 5 7 -0.000002130 0.000000906 0.000000890 6 7 -0.000001812 0.000001177 0.000001097 7 7 -0.000003011 0.000002081 0.000001730 8 7 0.000000720 -0.000000864 -0.000000498 9 7 0.000001235 0.000001285 0.000000125 10 6 -0.000002659 0.000002376 0.000001734 11 6 -0.000002520 0.000001251 0.000001147 12 6 -0.000001460 -0.000000376 0.000000222 13 6 -0.000000157 -0.000000019 0.000000057 14 6 0.000000680 -0.000000986 -0.000000563 15 6 0.000001800 -0.000000890 -0.000000860 16 6 0.000000168 -0.000001498 -0.000000879 17 6 0.000000219 -0.000002683 -0.000001222 18 6 0.000000294 -0.000001551 -0.000000477 19 6 0.000001429 0.000000599 0.000000233 20 6 0.000000622 -0.000000917 -0.000000514 21 6 0.000000215 -0.000001410 -0.000000739 22 6 0.000000231 -0.000000766 -0.000000440 23 6 0.000000816 0.000000281 -0.000000241 24 6 0.000001348 0.000000719 -0.000000334 25 6 0.000001185 0.000000127 -0.000000251 26 6 -0.000000021 0.000000401 0.000000140 27 6 0.000000558 0.000001438 0.000000449 28 6 0.000000448 0.000001881 0.000000651 29 6 0.000000124 0.000001189 0.000000435 30 6 -0.000000399 0.000000098 0.000000180 31 6 -0.000000533 -0.000000230 -0.000000018 32 1 -0.000002796 0.000002923 0.000002004 33 1 -0.000002570 0.000000840 0.000001114 34 1 0.000000494 0.000000557 0.000000076 35 1 0.000000113 -0.000001722 -0.000000752 36 1 0.000000073 -0.000003295 -0.000001398 37 1 -0.000000238 -0.000002231 -0.000000856 38 1 0.000000085 -0.000001253 -0.000000511 39 1 0.000001854 0.000001512 0.000000139 40 1 0.000001522 0.000000521 -0.000000207 41 1 0.000000841 0.000002030 0.000000592 42 1 0.000000121 0.000001508 0.000000604 43 1 -0.000000814 -0.000000452 0.000000050 44 1 -0.000001890 -0.000000901 0.000000128 45 1 -0.000001478 -0.000000562 0.000000206 46 1 0.000002279 -0.000000190 -0.000000715 47 1 0.000002290 -0.000001632 -0.000001321 48 1 0.000001954 -0.000000623 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 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 0.000000354 RMS 0.000000078 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= 2.27D-11 DEPred=-1.50D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00221 0.00344 0.00384 0.00577 Eigenvalues --- 0.00731 0.00997 0.01310 0.01386 0.01641 Eigenvalues --- 0.01788 0.01825 0.01899 0.02084 0.02100 Eigenvalues --- 0.02151 0.02159 0.02180 0.02192 0.02195 Eigenvalues --- 0.02204 0.02212 0.02217 0.02232 0.02235 Eigenvalues --- 0.02255 0.02267 0.02274 0.02286 0.02344 Eigenvalues --- 0.02488 0.02669 0.02799 0.03527 0.04436 Eigenvalues --- 0.04780 0.04963 0.05106 0.05494 0.05553 Eigenvalues --- 0.05665 0.05902 0.06675 0.06919 0.07656 Eigenvalues --- 0.07896 0.08491 0.08678 0.09419 0.12802 Eigenvalues --- 0.13954 0.15502 0.15841 0.15965 0.15990 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16014 0.16027 0.16308 0.17063 0.17833 Eigenvalues --- 0.18940 0.19759 0.21489 0.21999 0.22098 Eigenvalues --- 0.22494 0.22924 0.22962 0.23553 0.24022 Eigenvalues --- 0.24395 0.24629 0.24826 0.24913 0.24989 Eigenvalues --- 0.25108 0.25219 0.25608 0.25959 0.27014 Eigenvalues --- 0.28299 0.29354 0.30188 0.30461 0.31030 Eigenvalues --- 0.33129 0.33802 0.34157 0.34501 0.34545 Eigenvalues --- 0.34653 0.34772 0.34944 0.35387 0.35433 Eigenvalues --- 0.35492 0.35500 0.35534 0.35560 0.35578 Eigenvalues --- 0.35687 0.35813 0.36083 0.36238 0.37240 Eigenvalues --- 0.38786 0.39419 0.40069 0.42218 0.42566 Eigenvalues --- 0.43025 0.43990 0.45777 0.45820 0.46366 Eigenvalues --- 0.46799 0.46885 0.46981 0.47541 0.47597 Eigenvalues --- 0.48041 0.48954 0.50149 0.50208 0.52204 Eigenvalues --- 0.53072 0.53601 0.54230 0.56257 0.60023 Eigenvalues --- 0.64783 0.67750 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.45696169D-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= 1.59068135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73979 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.458322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947501 6.664922 2 9 0 -2.011506 10.803123 2.889739 3 9 0 2.350448 9.529493 -0.057385 4 8 0 1.107037 8.410683 4.442219 5 7 0 1.134154 11.170710 5.057497 6 7 0 2.182713 10.901448 5.860894 7 7 0 2.701687 12.555666 4.412712 8 7 0 -0.483059 7.355928 6.490662 9 7 0 3.712666 4.224943 12.039365 10 6 0 3.095459 11.756090 5.439306 11 6 0 1.462169 12.153019 4.199071 12 6 0 -0.086754 10.392938 5.137921 13 6 0 -0.044986 9.172807 4.182696 14 6 0 -1.330230 8.307939 4.366108 15 6 0 -1.303539 7.079354 3.446960 16 6 0 -1.463241 7.860828 5.798740 17 6 0 -2.194691 7.255971 8.035826 18 6 0 -0.875995 7.013149 7.769669 19 6 0 2.938064 4.698246 11.320499 20 6 0 0.107474 6.424439 8.696819 21 6 0 -0.142956 6.372094 10.074307 22 6 0 0.779634 5.803889 10.938414 23 6 0 1.975756 5.285736 10.427671 24 6 0 2.242356 5.340128 9.055323 25 6 0 1.310133 5.907424 8.199269 26 6 0 0.061087 9.664468 2.744108 27 6 0 1.175304 9.353184 1.965817 28 6 0 1.265849 9.842510 0.671818 29 6 0 0.286644 10.641026 0.103429 30 6 0 -0.829849 10.957614 0.870888 31 6 0 -0.920227 10.467497 2.162853 32 1 0 4.075884 11.808881 5.890938 33 1 0 0.774503 12.537154 3.457970 34 1 0 0.973787 7.975256 5.303784 35 1 0 -2.195490 8.928218 4.118747 36 1 0 -2.751203 7.051481 8.938387 37 1 0 -1.057014 6.792725 10.479360 38 1 0 0.584460 5.766499 12.004056 39 1 0 3.171314 4.937300 8.667863 40 1 0 1.505743 5.947047 7.133997 41 1 0 1.965624 8.736383 2.373617 42 1 0 0.400007 11.002658 -0.911407 43 1 0 -1.629129 11.578421 0.483687 44 1 0 -0.935031 11.038152 4.903696 45 1 0 -0.171298 10.052912 6.171594 46 1 0 -0.415610 6.478925 3.655568 47 1 0 -2.191405 6.465167 3.611177 48 1 0 -1.283062 7.385985 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828250 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660522 4.226023 4.800442 0.000000 5 N 5.455261 3.837899 5.507720 2.827906 0.000000 6 N 5.987573 5.140905 6.077534 3.061639 1.348119 7 N 7.641777 5.254050 5.409516 4.441246 2.188838 8 N 2.555508 5.214015 7.458557 2.799470 4.384279 9 N 9.343828 12.639394 13.278752 9.056841 10.180319 10 C 7.260363 5.787014 5.977155 4.017431 2.082106 11 C 6.584016 3.950062 5.078321 3.767004 1.345147 12 C 4.072457 2.987850 5.803162 2.416293 1.449832 13 C 4.022170 2.863018 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882761 2.440618 3.840139 15 C 3.723292 3.831210 5.624521 2.928114 5.027462 16 C 1.734122 4.173725 7.184905 2.957840 4.272144 17 C 1.716959 6.252844 9.556530 5.014856 5.939431 18 C 2.539533 6.282277 8.832027 4.117941 5.355547 19 C 8.188715 11.525861 12.375075 8.027801 9.185427 20 C 3.984517 7.575298 9.555542 4.800616 6.068428 21 C 4.696667 8.645434 10.901258 6.118721 7.058761 22 C 6.071688 9.877448 11.715595 7.007362 7.969544 23 C 6.755365 10.156783 11.317520 6.807760 8.011241 24 C 6.293531 9.271142 10.030150 5.656676 7.155865 25 C 4.977563 7.949357 9.076011 4.519180 6.132201 26 C 5.240811 2.369258 3.620463 2.355752 2.961757 27 C 6.417430 3.621010 2.346358 2.650572 3.586583 28 C 7.575741 4.072224 1.343901 4.036244 4.584282 29 C 7.801840 3.615424 2.349606 4.946975 5.053872 30 C 6.868924 2.344342 3.607701 4.795080 4.629300 31 C 5.549062 1.353476 4.062834 3.679102 3.618557 32 H 8.065714 6.861127 6.599642 4.739261 3.123406 33 H 6.731915 3.330405 4.887468 4.255242 2.134246 34 H 4.165581 4.768272 5.749172 0.974498 3.208940 35 H 2.834421 2.249351 6.202190 3.358446 4.122687 36 H 2.452829 7.155985 10.634439 6.078567 6.864791 37 H 4.417734 8.636938 11.407177 6.614225 7.305105 38 H 6.771105 10.732074 12.757633 8.027838 8.818296 39 H 7.120630 9.729143 9.894040 5.846512 7.485998 40 H 4.918522 7.346172 8.078578 3.670714 5.633524 41 H 6.582503 4.511692 2.585901 2.263264 3.717594 42 H 8.834298 4.505987 2.589167 5.989952 6.016230 43 H 7.291814 2.556635 4.508647 5.761175 5.359263 44 H 4.094735 2.295661 6.138627 3.359553 2.079123 45 H 3.531280 3.836633 6.740426 2.705882 2.048143 46 H 4.207412 4.672480 5.544643 2.582433 5.136148 47 H 3.481105 4.401215 6.593699 3.918594 5.940818 48 H 4.619257 3.528243 4.881578 3.307294 5.218795 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480364 6.441875 0.000000 9 N 9.224424 11.339703 7.628584 0.000000 10 C 1.319565 1.359512 5.768238 10.032941 0.000000 11 C 2.201651 1.320671 5.661041 11.374944 2.088868 12 C 2.435519 3.602600 3.348193 10.005483 3.474981 13 C 3.281340 4.363583 2.969792 10.016414 4.256150 14 C 4.615349 5.856767 2.477449 10.048907 5.712112 15 C 5.708716 6.853066 3.164460 10.350817 6.722536 16 C 4.747864 6.427223 1.301705 8.885667 6.006996 17 C 6.097664 8.073924 2.308075 7.753214 7.414761 18 C 5.302640 7.401923 1.381215 6.860045 6.610486 19 C 8.298046 10.464819 6.488041 1.157927 9.188382 20 C 5.691459 7.916783 2.466481 5.385890 6.925745 21 C 6.608830 8.853373 3.731771 4.830893 7.807559 22 C 7.330413 9.584653 4.877060 3.508254 8.428044 23 C 7.241168 9.463540 5.082470 2.596093 8.246393 24 C 6.413752 8.592369 4.250743 3.508556 7.414036 25 C 5.582981 7.776475 2.869328 4.832106 6.709075 26 C 3.968094 4.256293 4.434199 11.372083 4.565784 27 C 4.310872 4.309644 5.216649 11.585052 4.639620 28 C 5.374802 4.839125 6.565113 12.913756 5.453274 29 C 6.067231 5.297943 7.223645 13.977493 6.132241 30 C 5.829138 5.250718 6.683881 13.809352 6.075858 31 C 4.846860 4.747692 5.348169 12.568957 5.340538 32 H 2.099627 2.152036 6.400971 9.769914 1.080737 33 H 3.229958 2.150793 6.133823 12.303089 3.150014 34 H 3.214728 4.975922 1.978547 8.181342 4.337575 35 H 5.108559 6.101404 3.321219 10.943642 6.142872 36 H 6.974005 8.972836 3.350899 7.706296 8.280119 37 H 6.979088 9.172978 4.068947 5.637106 8.202449 38 H 8.164593 10.402113 5.836386 3.487595 9.234515 39 H 6.665394 8.738785 4.893303 3.488200 7.544881 40 H 5.159959 7.246346 2.520746 5.647901 6.256529 41 H 4.110442 4.391654 4.985154 10.808882 4.449000 42 H 7.003737 6.004649 8.298739 14.987783 6.940077 43 H 6.625917 5.928593 7.431465 14.701772 6.849194 44 H 3.264237 3.971099 4.035036 10.905902 4.128821 45 H 2.521492 4.196604 2.733628 9.136802 3.756163 46 H 5.583320 6.871506 2.968407 9.613072 6.584664 47 H 6.623800 7.853597 3.464583 10.531430 7.699795 48 H 6.029616 6.830793 4.169455 11.308857 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339678 1.550135 0.000000 14 C 4.755001 2.547381 1.559965 0.000000 15 C 5.827254 3.914046 2.551041 1.534590 0.000000 16 C 5.435059 2.956852 2.518796 1.506663 2.483360 17 C 7.216259 4.762543 4.810625 3.914175 4.677932 18 C 6.680901 4.355682 4.268615 3.669746 4.344306 19 C 10.414732 8.933270 8.936918 8.922543 9.254917 20 C 7.408209 5.334085 5.287162 4.936560 5.475481 21 C 8.397257 6.366966 6.524161 6.143342 6.765272 22 C 9.284183 7.446859 7.594032 7.342819 7.879613 23 C 9.285408 7.636682 7.628396 7.536962 7.918407 24 C 8.402818 6.804533 6.607862 6.600000 6.859447 25 C 7.418366 5.607404 5.350882 5.237090 5.548797 26 C 3.205126 2.506565 1.523981 2.531170 3.006497 27 C 3.592881 3.568770 2.536965 3.623760 3.675425 28 C 4.221197 4.698785 3.806974 4.768890 4.683823 29 C 4.521313 5.054412 4.348110 5.121328 5.137449 30 C 4.214160 4.367908 3.843127 4.414490 4.679897 31 C 3.558508 3.090512 2.553827 3.112254 3.643538 32 H 3.132467 4.460884 5.181558 6.618744 7.568332 33 H 1.081515 2.856862 3.537742 4.810497 5.840031 34 H 4.348863 2.645268 1.931027 2.509663 3.071913 35 H 4.876911 2.762406 2.165313 1.092982 2.159902 36 H 8.138753 5.719105 5.868580 4.950110 5.679110 37 H 8.632558 6.514131 6.807126 6.304155 7.042556 38 H 10.123034 8.306520 8.554111 8.274250 8.860702 39 H 8.657822 7.269077 6.957070 7.080269 7.202121 40 H 6.865113 5.127018 4.639016 4.612783 4.771628 41 H 3.906297 3.820708 2.739668 3.875079 3.819062 42 H 5.344952 6.099431 5.431045 6.173118 6.106532 43 H 4.867275 5.044421 4.688193 5.085133 5.397091 44 H 2.736054 1.091209 2.188958 2.810560 4.234379 45 H 3.312025 1.091442 2.178590 2.765472 4.188991 46 H 6.001400 4.198216 2.769878 2.164876 1.091993 47 H 6.785712 4.710402 3.502151 2.169643 1.092016 48 H 5.788086 4.239785 2.812099 2.173149 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715926 3.024279 2.501931 3.721215 1.401046 22 C 5.973084 4.402291 3.774170 2.455047 2.421080 23 C 6.315441 5.195707 4.263967 1.438167 2.789797 24 C 5.539919 4.939354 3.765105 2.455004 2.421151 25 C 4.155711 3.758868 2.487235 3.722142 1.400446 26 C 3.861019 6.236319 5.758809 10.319634 6.777515 27 C 4.886751 7.252598 6.585460 10.596501 7.417830 28 C 6.136800 8.537807 7.935506 11.943792 8.799186 29 C 6.574812 8.974327 8.560633 12.968011 9.573821 30 C 5.854485 8.179322 7.946956 12.750342 9.092494 31 C 4.506579 6.813954 6.585655 11.490567 7.752109 32 H 6.802759 8.040501 7.144913 9.018642 7.253514 33 H 5.688121 7.593667 7.199272 11.311447 8.078103 34 H 2.489413 4.245077 3.229231 7.127274 3.829911 35 H 2.120822 4.259099 4.328716 9.803635 5.703621 36 H 3.488736 1.079878 2.209927 6.601510 2.936593 37 H 4.818099 2.734916 2.724662 4.588573 2.160815 38 H 6.861869 5.068437 4.649420 2.673549 3.405616 39 H 6.185304 5.879602 4.636444 2.673580 3.405809 40 H 3.776286 4.027380 2.685764 4.597591 2.150691 41 H 4.924954 7.180561 6.337326 9.864020 6.984317 42 H 7.639951 10.041071 9.638746 13.993100 10.647237 43 H 6.488281 8.719991 8.631016 13.624703 9.850627 44 H 3.342977 5.069702 4.941451 9.816855 6.063081 45 H 2.571647 3.923310 3.505795 8.053062 4.429480 46 H 2.756877 4.791199 4.174107 8.553894 5.068609 47 H 2.695092 4.494764 4.395866 9.426935 5.581242 48 H 3.437677 5.711759 5.399175 10.229311 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038233 9.086640 9.048557 7.955456 6.740496 27 C 8.739126 9.657202 9.422729 8.216100 7.123719 28 C 10.121033 11.043091 10.790960 9.565989 8.494079 29 C 10.854803 11.875934 11.752540 10.585873 9.433830 30 C 10.305423 11.423940 11.461838 10.391322 9.153640 31 C 8.942460 10.082124 10.175685 9.154123 7.887147 32 H 8.053437 8.508949 8.218510 7.431011 6.914114 33 H 9.089863 10.064488 10.129304 9.234832 8.168240 34 H 5.155108 6.041654 5.872961 4.756806 3.573919 35 H 6.798188 8.069736 8.394610 7.545770 6.169704 36 H 2.924866 4.245398 5.261175 5.279966 4.283645 37 H 1.084666 2.135837 3.386942 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409610 3.875934 39 H 3.875707 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145330 1.083807 41 H 8.326860 9.130270 8.762126 7.500421 6.509293 42 H 11.934104 12.945639 12.796127 11.610090 10.478271 43 H 11.013380 12.183951 12.307554 11.286169 10.016470 44 H 7.009615 8.170398 8.489833 7.732999 6.498149 45 H 5.364736 6.456085 6.741661 6.029257 4.846770 46 H 6.425415 7.411081 7.280364 6.125274 4.893876 47 H 6.780624 7.934277 8.075944 7.110743 5.798486 48 H 7.825691 8.926532 8.915936 7.805356 6.523527 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444370 2.791721 2.382233 1.391322 0.000000 31 C 1.394879 2.381547 2.718956 2.393298 1.384759 32 H 5.533501 5.463550 6.245168 7.015517 7.070486 33 H 3.044812 3.539043 3.907066 3.884102 3.429561 34 H 3.199750 3.616811 5.002704 5.884062 5.638983 35 H 2.742961 4.022183 4.969720 5.021700 4.065958 36 H 7.287371 8.326586 9.605348 10.008488 9.167007 37 H 8.326535 9.166221 10.530183 11.147859 10.474762 38 H 10.060553 10.676126 12.062246 12.863694 12.365088 39 H 8.192101 8.270521 9.572284 10.686596 10.632324 40 H 5.931052 6.198471 7.549301 8.540991 8.353880 41 H 2.150783 1.082290 2.146933 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990459 4.917542 4.969181 4.034983 45 H 3.457246 4.471187 5.688338 6.113772 5.417533 46 H 3.347490 3.694271 4.800393 5.516696 5.290057 47 H 4.007625 4.731023 5.656756 5.990227 5.435541 48 H 2.667859 3.178191 3.938767 4.281113 3.911063 31 32 33 34 35 31 C 0.000000 32 H 6.376445 0.000000 33 H 2.972023 4.165192 0.000000 34 H 4.434411 4.966330 4.925206 0.000000 35 H 2.796640 7.125238 4.720371 3.515219 0.000000 36 H 7.805735 8.861655 8.518109 5.285759 5.201912 37 H 9.093236 8.518338 9.254882 5.684111 6.805428 38 H 11.009666 9.277427 10.904746 7.065680 8.938831 39 H 9.467784 7.466471 9.520791 5.037393 8.088540 40 H 7.143674 6.520117 7.581385 2.783216 5.628343 41 H 3.371841 5.124938 4.128008 3.185739 4.516320 42 H 3.388287 7.773928 4.646114 6.937073 6.028462 43 H 2.134547 7.863755 3.942458 6.556775 4.534093 44 H 2.799658 5.165069 2.694371 3.631114 2.580063 45 H 4.099119 4.604428 3.798652 2.526058 3.094587 46 H 4.288536 7.319756 6.177180 2.624128 3.062931 47 H 4.442092 8.545847 6.759372 3.894063 2.514809 48 H 3.111757 7.776596 5.647122 3.725536 2.483802 36 37 38 39 40 36 H 0.000000 37 H 2.304741 0.000000 38 H 4.709157 2.464199 0.000000 39 H 6.294375 4.960129 4.302275 0.000000 40 H 4.753650 4.298179 4.959721 2.479206 0.000000 41 H 8.257334 8.866635 10.172177 7.450118 5.536525 42 H 11.070698 12.230945 13.937739 11.671809 9.566106 43 H 9.655785 11.097012 13.091880 11.581428 9.261016 44 H 5.955733 7.009034 8.972976 8.261442 6.070500 45 H 4.829041 5.474501 7.277508 6.601053 4.538371 46 H 5.804394 6.861050 8.438302 6.353403 4.009234 47 H 5.388534 6.968936 8.867580 7.527497 5.132993 48 H 6.710716 8.105475 9.918245 8.070864 5.680687 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966490 4.506677 0.000000 45 H 4.552397 7.169191 6.066690 1.778075 0.000000 46 H 3.522754 6.479711 6.126852 4.755436 4.377609 47 H 4.896005 6.910716 6.020192 4.915412 4.848554 48 H 3.518262 5.183669 4.622108 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776156 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359002 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923852380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000048 0.000009 -0.000016 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 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2042 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 -0.000000301 -0.000002965 -0.000000952 2 9 -0.000001261 -0.000001229 -0.000000377 3 9 0.000000879 0.000002878 0.000001082 4 8 0.000000560 0.000001122 0.000000183 5 7 -0.000002572 0.000000697 0.000001292 6 7 -0.000002259 0.000001773 0.000001760 7 7 -0.000002840 0.000002712 0.000001856 8 7 0.000000894 -0.000000800 -0.000000826 9 7 0.000001542 0.000001130 0.000000428 10 6 -0.000002557 0.000001735 0.000000949 11 6 -0.000002226 0.000000767 0.000000761 12 6 -0.000000720 0.000000369 0.000000253 13 6 -0.000000150 -0.000000811 0.000000350 14 6 0.000000443 -0.000000750 -0.000000731 15 6 0.000001442 -0.000001224 -0.000001150 16 6 0.000000675 -0.000001594 -0.000000478 17 6 0.000000186 -0.000002544 -0.000001127 18 6 0.000000287 -0.000001423 -0.000000955 19 6 0.000000600 0.000001001 -0.000000635 20 6 0.000000369 -0.000000830 -0.000000649 21 6 0.000000099 -0.000001466 -0.000000227 22 6 -0.000000053 -0.000000743 -0.000000280 23 6 0.000001377 0.000000010 0.000000122 24 6 0.000001448 0.000000823 -0.000000472 25 6 0.000001738 0.000000008 -0.000000405 26 6 0.000000312 0.000000443 0.000000027 27 6 0.000000182 0.000001483 0.000000801 28 6 0.000000876 0.000001939 -0.000000026 29 6 -0.000000103 0.000001128 0.000000798 30 6 -0.000000589 0.000000153 0.000000182 31 6 -0.000000219 -0.000000245 -0.000000503 32 1 -0.000002851 0.000002863 0.000002096 33 1 -0.000002664 0.000001022 0.000001156 34 1 0.000000543 0.000000524 0.000000126 35 1 0.000000219 -0.000001900 -0.000000602 36 1 -0.000000099 -0.000003303 -0.000001386 37 1 -0.000000230 -0.000002397 -0.000000817 38 1 -0.000000069 -0.000001286 -0.000000551 39 1 0.000001903 0.000001583 0.000000071 40 1 0.000001619 0.000000550 -0.000000129 41 1 0.000000894 0.000001959 0.000000679 42 1 0.000000177 0.000001520 0.000000538 43 1 -0.000000817 -0.000000451 0.000000069 44 1 -0.000001742 -0.000001098 0.000000482 45 1 -0.000001676 -0.000000717 0.000000024 46 1 0.000002353 -0.000000214 -0.000000680 47 1 0.000002452 -0.000001549 -0.000001320 48 1 0.000001928 -0.000000653 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000703 RMS 0.000000162 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= -2.91D-11 DEPred=-5.46D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00215 0.00283 0.00353 0.00679 Eigenvalues --- 0.00733 0.00994 0.01298 0.01412 0.01647 Eigenvalues --- 0.01741 0.01815 0.01897 0.02085 0.02101 Eigenvalues --- 0.02150 0.02159 0.02178 0.02194 0.02201 Eigenvalues --- 0.02203 0.02211 0.02217 0.02232 0.02235 Eigenvalues --- 0.02255 0.02266 0.02278 0.02284 0.02379 Eigenvalues --- 0.02491 0.02598 0.02779 0.03557 0.04434 Eigenvalues --- 0.04834 0.05041 0.05089 0.05395 0.05530 Eigenvalues --- 0.05666 0.05900 0.06678 0.06968 0.07613 Eigenvalues --- 0.08070 0.08456 0.08680 0.09424 0.12519 Eigenvalues --- 0.13423 0.15570 0.15847 0.15971 0.15989 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16038 0.16325 0.16952 0.17855 Eigenvalues --- 0.18820 0.19643 0.21430 0.21956 0.22076 Eigenvalues --- 0.22449 0.22920 0.23004 0.23542 0.23979 Eigenvalues --- 0.24311 0.24647 0.24806 0.24926 0.25011 Eigenvalues --- 0.25077 0.25255 0.25743 0.26038 0.27082 Eigenvalues --- 0.28314 0.29350 0.30105 0.30469 0.31098 Eigenvalues --- 0.33164 0.33955 0.34182 0.34497 0.34554 Eigenvalues --- 0.34664 0.34795 0.34947 0.35381 0.35435 Eigenvalues --- 0.35494 0.35499 0.35536 0.35561 0.35583 Eigenvalues --- 0.35682 0.35822 0.36097 0.36282 0.37272 Eigenvalues --- 0.38978 0.39396 0.40120 0.42233 0.42553 Eigenvalues --- 0.42998 0.43910 0.45512 0.45822 0.46358 Eigenvalues --- 0.46750 0.46966 0.47035 0.47567 0.47673 Eigenvalues --- 0.48033 0.49030 0.50064 0.50562 0.52118 Eigenvalues --- 0.53051 0.53625 0.54236 0.56302 0.60023 Eigenvalues --- 0.64713 0.68056 1.29987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.24755923D-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: 0.58935 0.41065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 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0.00000 3.14080 D97 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 D107 -3.13056 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.640158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947497 6.664927 2 9 0 -2.011511 10.803125 2.889725 3 9 0 2.350451 9.529478 -0.057378 4 8 0 1.107031 8.410693 4.442225 5 7 0 1.134151 11.170715 5.057505 6 7 0 2.182701 10.901450 5.860914 7 7 0 2.701712 12.555634 4.412706 8 7 0 -0.483061 7.355940 6.490666 9 7 0 3.712677 4.224948 12.039354 10 6 0 3.095464 11.756067 5.439315 11 6 0 1.462190 12.153002 4.199063 12 6 0 -0.086760 10.392949 5.137921 13 6 0 -0.044991 9.172814 4.182699 14 6 0 -1.330237 8.307949 4.366113 15 6 0 -1.303553 7.079364 3.446963 16 6 0 -1.463245 7.860837 5.798745 17 6 0 -2.194694 7.255966 8.035828 18 6 0 -0.875996 7.013153 7.769671 19 6 0 2.938073 4.698251 11.320490 20 6 0 0.107476 6.424443 8.696818 21 6 0 -0.142967 6.372064 10.074303 22 6 0 0.779625 5.803859 10.938407 23 6 0 1.975763 5.285742 10.427665 24 6 0 2.242377 5.340169 9.055321 25 6 0 1.310151 5.907464 8.199270 26 6 0 0.061084 9.664471 2.744108 27 6 0 1.175302 9.353181 1.965822 28 6 0 1.265851 9.842500 0.671820 29 6 0 0.286648 10.641013 0.103425 30 6 0 -0.829848 10.957606 0.870878 31 6 0 -0.920229 10.467495 2.162845 32 1 0 4.075887 11.808849 5.890954 33 1 0 0.774534 12.537139 3.457953 34 1 0 0.973781 7.975269 5.303792 35 1 0 -2.195496 8.928231 4.118757 36 1 0 -2.751207 7.051469 8.938387 37 1 0 -1.057038 6.792665 10.479356 38 1 0 0.584439 5.766441 12.004047 39 1 0 3.171347 4.937368 8.667862 40 1 0 1.505772 5.947113 7.134001 41 1 0 1.965620 8.736382 2.373628 42 1 0 0.400013 11.002640 -0.911413 43 1 0 -1.629127 11.578410 0.483673 44 1 0 -0.935034 11.038166 4.903692 45 1 0 -0.171314 10.052924 6.171593 46 1 0 -0.415620 6.478939 3.655562 47 1 0 -2.191415 6.465174 3.611192 48 1 0 -1.283090 7.385995 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828268 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455268 3.837914 5.507729 2.827901 0.000000 6 N 5.987568 5.140919 6.077551 3.061635 1.348120 7 N 7.641786 5.254068 5.409497 4.441217 2.188838 8 N 2.555509 5.214021 7.458548 2.799465 4.384271 9 N 9.343828 12.639401 13.278729 9.056833 10.180309 10 C 7.260362 5.787029 5.977155 4.017409 2.082106 11 C 6.584031 3.950080 5.078305 3.766981 1.345147 12 C 4.072468 2.987858 5.803165 2.416293 1.449831 13 C 4.022175 2.863022 4.882992 1.405468 2.479368 14 C 2.842628 2.978214 5.882761 2.440620 3.840138 15 C 3.723286 3.831202 5.624519 2.928122 5.027464 16 C 1.734122 4.173733 7.184902 2.957839 4.272142 17 C 1.716959 6.252861 9.556526 5.014855 5.939434 18 C 2.539534 6.282289 8.832019 4.117938 5.355544 19 C 8.188715 11.525869 12.375053 8.027793 9.185418 20 C 3.984517 7.575308 9.555529 4.800611 6.068423 21 C 4.696667 8.645457 10.901256 6.118726 7.058778 22 C 6.071688 9.877468 11.715589 7.007365 7.969557 23 C 6.755366 10.156791 11.317501 6.807754 8.011232 24 C 6.293533 9.271139 10.030118 5.656658 7.155834 25 C 4.977565 7.949353 9.075982 4.519159 6.132167 26 C 5.240818 2.369259 3.620463 2.355752 2.961765 27 C 6.417433 3.621010 2.346358 2.650570 3.586590 28 C 7.575746 4.072224 1.343901 4.036242 4.584292 29 C 7.801848 3.615423 2.349607 4.946973 5.053886 30 C 6.868936 2.344342 3.607701 4.795080 4.629314 31 C 5.549074 1.353477 4.062833 3.679102 3.618570 32 H 8.065707 6.861142 6.599645 4.739239 3.123406 33 H 6.731938 3.330426 4.887443 4.255221 2.134246 34 H 4.165580 4.768277 5.749168 0.974498 3.208933 35 H 2.834423 2.249354 6.202196 3.358447 4.122685 36 H 2.452827 7.156003 10.634436 6.078566 6.864797 37 H 4.417734 8.636973 11.407186 6.614239 7.305142 38 H 6.771104 10.732101 12.757634 8.027846 8.818321 39 H 7.120632 9.729131 9.893997 5.846486 7.485951 40 H 4.918526 7.346156 8.078537 3.670678 5.633468 41 H 6.582502 4.511692 2.585901 2.263260 3.717596 42 H 8.834307 4.505986 2.589167 5.989950 6.016244 43 H 7.291829 2.556634 4.508647 5.761175 5.359278 44 H 4.094754 2.295671 6.138629 3.359553 2.079124 45 H 3.531283 3.836637 6.740429 2.705883 2.048143 46 H 4.207412 4.672469 5.544624 2.582437 5.136146 47 H 3.481090 4.401215 6.593702 3.918598 5.940818 48 H 4.619248 3.528228 4.881588 3.307312 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480347 6.441856 0.000000 9 N 9.224404 11.339671 7.628583 0.000000 10 C 1.319565 1.359512 5.768214 10.032907 0.000000 11 C 2.201651 1.320671 5.661029 11.374925 2.088868 12 C 2.435518 3.602599 3.348193 10.005486 3.474979 13 C 3.281341 4.363571 2.969789 10.016411 4.256141 14 C 4.615345 5.856757 2.477449 10.048906 5.712102 15 C 5.708718 6.853053 3.164463 10.350819 6.722527 16 C 4.747854 6.427215 1.301705 8.885667 6.006983 17 C 6.097655 8.073926 2.308075 7.753214 7.414753 18 C 5.302625 7.401912 1.381215 6.860045 6.610468 19 C 8.298026 10.464789 6.488040 1.157927 9.188349 20 C 5.691441 7.916765 2.466481 5.385889 6.925721 21 C 6.608837 8.853385 3.731774 4.830893 7.807563 22 C 7.330416 9.584657 4.877062 3.508254 8.428043 23 C 7.241148 9.463512 5.082470 2.596093 8.246362 24 C 6.413707 8.592310 4.250741 3.508555 7.413973 25 C 5.582934 7.776418 2.869324 4.832105 6.709013 26 C 3.968104 4.256285 4.434197 11.372077 4.565783 27 C 4.310885 4.309625 5.216642 11.585038 4.639616 28 C 5.374819 4.839114 6.565108 12.913741 5.453277 29 C 6.067250 5.297944 7.223642 13.977481 6.132252 30 C 5.829156 5.250729 6.683882 13.809348 6.075873 31 C 4.846875 4.747699 5.348170 12.568956 5.340549 32 H 2.099626 2.152036 6.400942 9.769868 1.080737 33 H 3.229959 2.150793 6.133817 12.303075 3.150013 34 H 3.214717 4.975894 1.978542 8.181336 4.337550 35 H 5.108553 6.101402 3.321218 10.943640 6.142865 36 H 6.973997 8.972844 3.350899 7.706298 8.280115 37 H 6.979114 9.173018 4.068953 5.637105 8.202478 38 H 8.164609 10.402136 5.836389 3.487596 9.234531 39 H 6.665332 8.738700 4.893299 3.488200 7.544795 40 H 5.159888 7.246259 2.520741 5.647900 6.256439 41 H 4.110451 4.391624 4.985144 10.808863 4.448987 42 H 7.003758 6.004652 8.298736 14.987769 6.940090 43 H 6.625936 5.928612 7.431466 14.701771 6.849213 44 H 3.264236 3.971108 4.035041 10.905909 4.128825 45 H 2.521489 4.196608 2.733626 9.136811 3.756164 46 H 5.583319 6.871481 2.968416 9.613079 6.584646 47 H 6.623796 7.853586 3.464579 10.531422 7.699783 48 H 6.029629 6.830788 4.169460 11.308864 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956855 2.518796 1.506663 2.483360 17 C 7.216269 4.762554 4.810627 3.914175 4.677927 18 C 6.680899 4.355689 4.268615 3.669746 4.344305 19 C 10.414714 8.933273 8.936915 8.922542 9.254918 20 C 7.408201 5.334090 5.287160 4.936560 5.475482 21 C 8.397275 6.366989 6.524171 6.143346 6.765270 22 C 9.284195 7.446879 7.594040 7.342822 7.879612 23 C 9.285392 7.636685 7.628394 7.536962 7.918409 24 C 8.402775 6.804520 6.607849 6.599997 6.859453 25 C 7.418324 5.607388 5.350866 5.237086 5.548804 26 C 3.205118 2.506567 1.523982 2.531170 3.006495 27 C 3.592863 3.568772 2.536965 3.623760 3.675425 28 C 4.221186 4.698788 3.806975 4.768891 4.683821 29 C 4.521312 5.054416 4.348111 5.121329 5.137444 30 C 4.214169 4.367914 3.843129 4.414492 4.679890 31 C 3.558515 3.090518 2.553830 3.112256 3.643532 32 H 3.132467 4.460881 5.181549 6.618732 7.568322 33 H 1.081515 2.856864 3.537734 4.810495 5.840024 34 H 4.348842 2.645268 1.931027 2.509665 3.071923 35 H 4.876911 2.762402 2.165313 1.092981 2.159902 36 H 8.138768 5.719117 5.868584 4.950110 5.679103 37 H 8.632601 6.514170 6.807146 6.304163 7.042551 38 H 10.123062 8.306550 8.554124 8.274254 8.860698 39 H 8.657758 7.269052 6.957049 7.080263 7.202130 40 H 6.865044 5.126983 4.638987 4.612776 4.771640 41 H 3.906271 3.820707 2.739666 3.875078 3.819064 42 H 5.344952 6.099436 5.431047 6.173120 6.106527 43 H 4.867291 5.044427 4.688195 5.085135 5.397083 44 H 2.736064 1.091209 2.188959 2.810562 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001380 4.198216 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024277 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939356 3.765106 2.455004 2.421152 25 C 4.155709 3.758871 2.487236 3.722142 1.400446 26 C 3.861020 6.236323 5.758809 10.319628 6.777513 27 C 4.886750 7.252597 6.585455 10.596488 7.417821 28 C 6.136800 8.537807 7.935503 11.943777 8.799179 29 C 6.574814 8.974332 8.560633 12.968000 9.573817 30 C 5.854489 8.179331 7.946961 12.750339 9.092496 31 C 4.506584 6.813964 6.585661 11.490567 7.752113 32 H 6.802741 8.040486 7.144888 9.018597 7.253481 33 H 5.688125 7.593685 7.199277 11.311435 8.078102 34 H 2.489412 4.245074 3.229226 7.127267 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601512 2.936594 37 H 4.818103 2.734911 2.724663 4.588572 2.160815 38 H 6.861871 5.068434 4.649419 2.673550 3.405616 39 H 6.185301 5.879606 4.636445 2.673579 3.405810 40 H 3.776283 4.027386 2.685766 4.597589 2.150692 41 H 4.924949 7.180555 6.337317 9.864001 6.984304 42 H 7.639953 10.041076 9.638746 13.993088 10.647233 43 H 6.488287 8.720003 8.631023 13.624703 9.850631 44 H 3.342985 5.069720 4.941463 9.816862 6.063091 45 H 2.571643 3.923316 3.505800 8.053070 4.429487 46 H 2.756881 4.791201 4.174113 8.553901 5.068616 47 H 2.695087 4.494749 4.395856 9.426926 5.581233 48 H 3.437677 5.711754 5.399176 10.229317 6.520998 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038242 9.086647 9.048553 7.955440 6.740479 27 C 8.739129 9.657201 9.422717 8.216076 7.123695 28 C 10.121037 11.043091 10.790947 9.565964 8.494056 29 C 10.854811 11.875939 11.752531 10.585852 9.433810 30 C 10.305437 11.423951 11.461836 10.391307 9.153626 31 C 8.942475 10.082137 10.175686 9.154112 7.887136 32 H 8.053433 8.508939 8.218467 7.430935 6.914042 33 H 9.089888 10.064506 10.129294 9.234796 8.168205 34 H 5.155111 6.041656 5.872955 4.756790 3.573899 35 H 6.798191 8.069738 8.394609 7.545765 6.169699 36 H 2.924861 4.245396 5.261178 5.279972 4.283652 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326857 9.130264 8.762108 7.500392 6.509265 42 H 11.934112 12.945643 12.796117 11.610067 10.478250 43 H 11.013397 12.183965 12.307555 11.286157 10.016458 44 H 7.009644 8.170423 8.489841 7.732990 6.498138 45 H 5.364763 6.456109 6.741670 6.029249 4.846757 46 H 6.425419 7.411085 7.280372 6.125287 4.893889 47 H 6.780606 7.934261 8.075936 7.110744 5.798488 48 H 7.825691 8.926534 8.915942 7.805365 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533502 5.463548 6.245173 7.015530 7.070503 33 H 3.044801 3.539019 3.907046 3.884094 3.429566 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022187 4.969727 5.021708 4.065965 36 H 7.287376 8.326585 9.605349 10.008493 9.167018 37 H 8.326555 9.166235 10.530198 11.147880 10.474789 38 H 10.060566 10.676131 12.062253 12.863706 12.365106 39 H 8.192076 8.270487 9.572248 10.686564 10.632300 40 H 5.931023 6.198435 7.549264 8.540958 8.353854 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969185 4.034989 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347478 3.694256 4.800375 5.516677 5.290039 47 H 4.007628 4.731026 5.656759 5.990230 5.435543 48 H 2.667864 3.178203 3.938774 4.281112 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376456 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434413 4.966302 4.925189 0.000000 35 H 2.796646 7.125229 4.720377 3.515219 0.000000 36 H 7.805746 8.861643 8.518132 5.285757 5.201912 37 H 9.093264 8.518360 9.254931 5.684122 6.805436 38 H 11.009686 9.277435 10.904779 7.065686 8.938834 39 H 9.467764 7.466369 9.520735 5.037371 8.088533 40 H 7.143650 6.520016 7.581325 2.783181 5.628335 41 H 3.371841 5.124926 4.127978 3.185734 4.516323 42 H 3.388286 7.773945 4.646108 6.937071 6.028470 43 H 2.134547 7.863776 3.942473 6.556776 4.534100 44 H 2.799665 5.165072 2.694384 3.631115 2.580061 45 H 4.099122 4.604427 3.798658 2.526059 3.094574 46 H 4.288522 7.319737 6.177160 2.624138 3.062930 47 H 4.442093 8.545832 6.759371 3.894066 2.514813 48 H 3.111749 7.776598 5.647117 3.725554 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304729 0.000000 38 H 4.709151 2.464197 0.000000 39 H 6.294383 4.960129 4.302276 0.000000 40 H 4.753660 4.298181 4.959722 2.479205 0.000000 41 H 8.257327 8.866642 10.172177 7.450079 5.536482 42 H 11.070704 12.230965 13.937750 11.671775 9.566073 43 H 9.655799 11.097042 13.091901 11.581406 9.260992 44 H 5.955753 7.009080 8.973011 8.261422 6.070473 45 H 4.829050 5.474542 7.277541 6.601034 4.538340 46 H 5.804395 6.861050 8.438304 6.353419 4.009255 47 H 5.388517 6.968913 8.867559 7.527505 5.133007 48 H 6.710708 8.105473 9.918245 8.070877 5.680701 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484778 5.966495 4.506684 0.000000 45 H 4.552397 7.169195 6.066694 1.778073 0.000000 46 H 3.522742 6.479690 6.126834 4.755436 4.377610 47 H 4.896007 6.910720 6.020193 4.915414 4.848547 48 H 3.518280 5.183666 4.622095 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926743376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000013 -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 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2834 2387. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000118 -0.000002933 -0.000001239 2 9 -0.000000921 -0.000001349 -0.000000276 3 9 0.000001063 0.000002899 0.000000871 4 8 0.000000433 0.000000818 0.000000192 5 7 -0.000001835 0.000000759 0.000000770 6 7 -0.000001955 0.000001205 0.000001028 7 7 -0.000003034 0.000002248 0.000001809 8 7 0.000000620 -0.000000954 -0.000000571 9 7 0.000001327 0.000001217 0.000000216 10 6 -0.000002668 0.000002287 0.000001751 11 6 -0.000002540 0.000001290 0.000001200 12 6 -0.000001592 -0.000000324 0.000000306 13 6 -0.000000098 0.000000041 -0.000000022 14 6 0.000000503 -0.000001184 -0.000000594 15 6 0.000001875 -0.000000812 -0.000000867 16 6 0.000000389 -0.000001473 -0.000000829 17 6 0.000000195 -0.000002620 -0.000001172 18 6 0.000000409 -0.000001532 -0.000000566 19 6 0.000000871 0.000000939 -0.000000263 20 6 0.000000647 -0.000000918 -0.000000644 21 6 0.000000232 -0.000001404 -0.000000610 22 6 0.000000560 -0.000000943 -0.000000508 23 6 0.000001069 0.000000141 -0.000000152 24 6 0.000001367 0.000000656 0.000000166 25 6 0.000001158 0.000000135 -0.000000252 26 6 -0.000000040 0.000000405 0.000000178 27 6 0.000000523 0.000001481 0.000000428 28 6 0.000000517 0.000001811 0.000000719 29 6 0.000000097 0.000001199 0.000000423 30 6 -0.000000426 0.000000116 0.000000157 31 6 -0.000000548 -0.000000272 0.000000119 32 1 -0.000002807 0.000002944 0.000001996 33 1 -0.000002577 0.000000792 0.000001091 34 1 0.000000486 0.000000546 0.000000111 35 1 0.000000128 -0.000001737 -0.000000761 36 1 0.000000021 -0.000003283 -0.000001363 37 1 -0.000000283 -0.000002233 -0.000000852 38 1 0.000000047 -0.000001238 -0.000000567 39 1 0.000001779 0.000001549 0.000000106 40 1 0.000001521 0.000000535 -0.000000228 41 1 0.000000853 0.000002028 0.000000576 42 1 0.000000115 0.000001515 0.000000585 43 1 -0.000000808 -0.000000450 0.000000029 44 1 -0.000001849 -0.000000901 0.000000144 45 1 -0.000001445 -0.000000557 0.000000197 46 1 0.000002264 -0.000000205 -0.000000710 47 1 0.000002287 -0.000001622 -0.000001322 48 1 0.000001951 -0.000000612 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000000550 RMS 0.000000099 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= 3.46D-11 DEPred=-5.64D-11 R=-6.13D-01 Trust test=-6.13D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00177 0.00346 0.00404 0.00626 Eigenvalues --- 0.00740 0.00996 0.01286 0.01393 0.01638 Eigenvalues --- 0.01794 0.01831 0.01901 0.02087 0.02100 Eigenvalues --- 0.02151 0.02157 0.02172 0.02194 0.02197 Eigenvalues --- 0.02203 0.02212 0.02218 0.02229 0.02234 Eigenvalues --- 0.02253 0.02267 0.02273 0.02284 0.02356 Eigenvalues --- 0.02489 0.02693 0.02827 0.03544 0.04392 Eigenvalues --- 0.04656 0.04849 0.05141 0.05533 0.05574 Eigenvalues --- 0.05666 0.05901 0.06688 0.06914 0.07518 Eigenvalues --- 0.08229 0.08601 0.08675 0.09527 0.13092 Eigenvalues --- 0.14328 0.15562 0.15850 0.15967 0.15990 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16009 Eigenvalues --- 0.16023 0.16037 0.16332 0.17098 0.17796 Eigenvalues --- 0.19088 0.20514 0.21185 0.21818 0.22026 Eigenvalues --- 0.22808 0.22920 0.23143 0.23568 0.24046 Eigenvalues --- 0.24328 0.24629 0.24898 0.24922 0.25027 Eigenvalues --- 0.25197 0.25218 0.25851 0.26023 0.27059 Eigenvalues --- 0.28387 0.29362 0.30446 0.30604 0.31301 Eigenvalues --- 0.33131 0.34102 0.34258 0.34548 0.34554 Eigenvalues --- 0.34649 0.34769 0.34983 0.35393 0.35453 Eigenvalues --- 0.35494 0.35502 0.35540 0.35578 0.35622 Eigenvalues --- 0.35744 0.35823 0.36105 0.36441 0.37785 Eigenvalues --- 0.39247 0.39534 0.40727 0.42375 0.42567 Eigenvalues --- 0.42943 0.44003 0.45806 0.45840 0.46460 Eigenvalues --- 0.46802 0.46956 0.47096 0.47509 0.47713 Eigenvalues --- 0.48050 0.48908 0.50116 0.52266 0.52651 Eigenvalues --- 0.53133 0.53632 0.54277 0.56208 0.60044 Eigenvalues --- 0.64816 0.67834 1.30144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.05989584D-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: 0.58868 0.41132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 -0.00000 0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93811 0.00000 -0.00000 0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 0.00000 -0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 0.00000 -0.00000 2.09821 A53 2.07962 0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08636 0.00000 0.00000 -0.00000 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0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 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 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.694212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947525 6.664935 2 9 0 -2.011512 10.803116 2.889723 3 9 0 2.350456 9.529483 -0.057377 4 8 0 1.107037 8.410695 4.442226 5 7 0 1.134144 11.170721 5.057500 6 7 0 2.182699 10.901464 5.860905 7 7 0 2.701689 12.555661 4.412705 8 7 0 -0.483059 7.355932 6.490664 9 7 0 3.712665 4.224917 12.039351 10 6 0 3.095452 11.756093 5.439308 11 6 0 1.462170 12.153017 4.199062 12 6 0 -0.086761 10.392948 5.137921 13 6 0 -0.044988 9.172813 4.182698 14 6 0 -1.330231 8.307943 4.366112 15 6 0 -1.303540 7.079355 3.446966 16 6 0 -1.463240 7.860837 5.798745 17 6 0 -2.194685 7.255993 8.035837 18 6 0 -0.875992 7.013159 7.769674 19 6 0 2.938063 4.698227 11.320487 20 6 0 0.107477 6.424442 8.696820 21 6 0 -0.142959 6.372075 10.074307 22 6 0 0.779629 5.803863 10.938409 23 6 0 1.975757 5.285725 10.427664 24 6 0 2.242364 5.340139 9.055318 25 6 0 1.310141 5.907441 8.199268 26 6 0 0.061087 9.664469 2.744108 27 6 0 1.175307 9.353183 1.965822 28 6 0 1.265855 9.842502 0.671820 29 6 0 0.286649 10.641011 0.103424 30 6 0 -0.829848 10.957601 0.870876 31 6 0 -0.920228 10.467490 2.162844 32 1 0 4.075875 11.808883 5.890945 33 1 0 0.774509 12.537150 3.457956 34 1 0 0.973786 7.975268 5.303791 35 1 0 -2.195492 8.928221 4.118750 36 1 0 -2.751196 7.051511 8.938400 37 1 0 -1.057022 6.792692 10.479362 38 1 0 0.584449 5.766456 12.004050 39 1 0 3.171326 4.937321 8.667857 40 1 0 1.505757 5.947080 7.133998 41 1 0 1.965627 8.736386 2.373629 42 1 0 0.400015 11.002638 -0.911414 43 1 0 -1.629128 11.578403 0.483670 44 1 0 -0.935040 11.038159 4.903695 45 1 0 -0.171309 10.052921 6.171593 46 1 0 -0.415606 6.478932 3.655572 47 1 0 -2.191401 6.465164 3.611192 48 1 0 -1.283071 7.385983 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828252 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660519 4.226026 4.800438 0.000000 5 N 5.455246 3.837909 5.507726 2.827904 0.000000 6 N 5.987552 5.140914 6.077544 3.061638 1.348119 7 N 7.641762 5.254060 5.409505 4.441230 2.188838 8 N 2.555509 5.214022 7.458551 2.799470 4.384281 9 N 9.343827 12.639406 13.278737 9.056839 10.180334 10 C 7.260344 5.787023 5.977153 4.017419 2.082106 11 C 6.584005 3.950072 5.078313 3.766991 1.345147 12 C 4.072445 2.987858 5.803165 2.416293 1.449831 13 C 4.022166 2.863021 4.882992 1.405468 2.479369 14 C 2.842628 2.978214 5.882761 2.440620 3.840139 15 C 3.723300 3.831207 5.624521 2.928120 5.027465 16 C 1.734122 4.173729 7.184903 2.957839 4.272140 17 C 1.716959 6.252849 9.556526 5.014853 5.939419 18 C 2.539533 6.282285 8.832020 4.117939 5.355545 19 C 8.188715 11.525873 12.375060 8.027799 9.185440 20 C 3.984517 7.575307 9.555533 4.800614 6.068432 21 C 4.696667 8.645453 10.901255 6.118725 7.058778 22 C 6.071688 9.877467 11.715591 7.007365 7.969563 23 C 6.755365 10.156794 11.317507 6.807759 8.011252 24 C 6.293533 9.271145 10.030130 5.656668 7.155864 25 C 4.977564 7.949358 9.075993 4.519170 6.132194 26 C 5.240810 2.369259 3.620463 2.355752 2.961762 27 C 6.417429 3.621010 2.346358 2.650570 3.586588 28 C 7.575741 4.072224 1.343901 4.036243 4.584289 29 C 7.801841 3.615423 2.349607 4.946974 5.053881 30 C 6.868926 2.344342 3.607701 4.795080 4.629309 31 C 5.549063 1.353477 4.062833 3.679102 3.618566 32 H 8.065692 6.861136 6.599642 4.739248 3.123405 33 H 6.731908 3.330416 4.887457 4.255231 2.134246 34 H 4.165577 4.768276 5.749168 0.974498 3.208940 35 H 2.834420 2.249353 6.202193 3.358447 4.122686 36 H 2.452827 7.155988 10.634435 6.078563 6.864776 37 H 4.417734 8.636965 11.407182 6.614234 7.305131 38 H 6.771104 10.732098 12.757633 8.027844 8.818322 39 H 7.120631 9.729141 9.894013 5.846501 7.485991 40 H 4.918525 7.346165 8.078553 3.670697 5.633504 41 H 6.582500 4.511692 2.585901 2.263260 3.717596 42 H 8.834300 4.505986 2.589167 5.989951 6.016239 43 H 7.291818 2.556634 4.508647 5.761175 5.359273 44 H 4.094721 2.295674 6.138634 3.359553 2.079123 45 H 3.531261 3.836641 6.740427 2.705879 2.048143 46 H 4.207424 4.672474 5.544634 2.582436 5.136149 47 H 3.481114 4.401216 6.593703 3.918597 5.940819 48 H 4.619261 3.528235 4.881587 3.307306 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480364 6.441872 0.000000 9 N 9.224438 11.339713 7.628583 0.000000 10 C 1.319565 1.359512 5.768232 10.032951 0.000000 11 C 2.201651 1.320671 5.661041 11.374955 2.088868 12 C 2.435518 3.602599 3.348198 10.005497 3.474979 13 C 3.281341 4.363576 2.969793 10.016417 4.256145 14 C 4.615348 5.856762 2.477448 10.048905 5.712106 15 C 5.708719 6.853060 3.164456 10.350806 6.722531 16 C 4.747857 6.427216 1.301705 8.885666 6.006986 17 C 6.097645 8.073911 2.308075 7.753214 7.414743 18 C 5.302632 7.401916 1.381215 6.860044 6.610476 19 C 8.298057 10.464827 6.488040 1.157927 9.188390 20 C 5.691457 7.916781 2.466481 5.385889 6.925740 21 C 6.608843 8.853389 3.731774 4.830892 7.807571 22 C 7.330429 9.584670 4.877062 3.508253 8.428059 23 C 7.241176 9.463545 5.082470 2.596093 8.246397 24 C 6.413748 8.592356 4.250741 3.508555 7.414023 25 C 5.582971 7.776458 2.869324 4.832105 6.709057 26 C 3.968100 4.256288 4.434199 11.372084 4.565783 27 C 4.310880 4.309633 5.216645 11.585046 4.639616 28 C 5.374812 4.839119 6.565111 12.913748 5.453274 29 C 6.067242 5.297943 7.223644 13.977489 6.132246 30 C 5.829149 5.250723 6.683883 13.809354 6.075865 31 C 4.846870 4.747696 5.348172 12.568962 5.340543 32 H 2.099626 2.152036 6.400962 9.769921 1.080737 33 H 3.229959 2.150793 6.133825 12.303101 3.150014 34 H 3.214727 4.975910 1.978546 8.181341 4.337565 35 H 5.108556 6.101402 3.321219 10.943641 6.142868 36 H 6.973982 8.972822 3.350900 7.706298 8.280098 37 H 6.979107 9.173006 4.068953 5.637105 8.202471 38 H 8.164615 10.402141 5.836389 3.487595 9.234540 39 H 6.665385 8.738763 4.893299 3.488200 7.544861 40 H 5.159936 7.246312 2.520740 5.647900 6.256495 41 H 4.110448 4.391637 4.985148 10.808870 4.448992 42 H 7.003749 6.004650 8.298738 14.987777 6.940083 43 H 6.625929 5.928603 7.431468 14.701777 6.849204 44 H 3.264236 3.971106 4.035041 10.905916 4.128823 45 H 2.521488 4.196607 2.733632 9.136819 3.756163 46 H 5.583321 6.871493 2.968405 9.613061 6.584655 47 H 6.623799 7.853591 3.464572 10.531408 7.699789 48 H 6.029626 6.830793 4.169453 11.308850 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550137 0.000000 14 C 4.754998 2.547381 1.559965 0.000000 15 C 5.827250 3.914048 2.551043 1.534591 0.000000 16 C 5.435054 2.956850 2.518795 1.506663 2.483361 17 C 7.216251 4.762536 4.810621 3.914175 4.677935 18 C 6.680899 4.355684 4.268614 3.669746 4.344304 19 C 10.414742 8.933283 8.936920 8.922540 9.254907 20 C 7.408211 5.334091 5.287162 4.936559 5.475476 21 C 8.397275 6.366984 6.524169 6.143345 6.765267 22 C 9.284202 7.446878 7.594040 7.342821 7.879606 23 C 9.285416 7.636694 7.628398 7.536961 7.918398 24 C 8.402810 6.804535 6.607858 6.599996 6.859439 25 C 7.418354 5.607402 5.350875 5.237086 5.548791 26 C 3.205121 2.506567 1.523982 2.531171 3.006498 27 C 3.592871 3.568772 2.536965 3.623760 3.675427 28 C 4.221191 4.698789 3.806975 4.768891 4.683824 29 C 4.521312 5.054417 4.348111 5.121329 5.137448 30 C 4.214165 4.367914 3.843128 4.414492 4.679895 31 C 3.558512 3.090518 2.553830 3.112256 3.643537 32 H 3.132467 4.460882 5.181553 6.618738 7.568327 33 H 1.081515 2.856863 3.537738 4.810495 5.840028 34 H 4.348854 2.645270 1.931027 2.509664 3.071916 35 H 4.876910 2.762404 2.165313 1.092981 2.159902 36 H 8.138743 5.719096 5.868576 4.950110 5.679113 37 H 8.632588 6.514157 6.807140 6.304162 7.042551 38 H 10.123062 8.306545 8.554122 8.274253 8.860693 39 H 8.657806 7.269074 6.957062 7.080262 7.202112 40 H 6.865086 5.127005 4.639001 4.612775 4.771624 41 H 3.906282 3.820707 2.739666 3.875078 3.819065 42 H 5.344952 6.099436 5.431046 6.173120 6.106531 43 H 4.867284 5.044427 4.688195 5.085135 5.397088 44 H 2.736062 1.091209 2.188960 2.810560 4.234380 45 H 3.312029 1.091442 2.178589 2.765468 4.188989 46 H 6.001389 4.198216 2.769877 2.164876 1.091994 47 H 6.785709 4.710402 3.502152 2.169643 1.092016 48 H 5.788086 4.239790 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024277 2.501931 3.721214 1.401046 22 C 5.973086 4.402290 3.774171 2.455046 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939356 3.765106 2.455004 2.421152 25 C 4.155709 3.758871 2.487236 3.722141 1.400446 26 C 3.861019 6.236318 5.758808 10.319634 6.777515 27 C 4.886750 7.252595 6.585456 10.596494 7.417825 28 C 6.136800 8.537805 7.935503 11.943783 8.799182 29 C 6.574813 8.974327 8.560633 12.968006 9.573819 30 C 5.854487 8.179324 7.946959 12.750344 9.092497 31 C 4.506582 6.813956 6.585659 11.490572 7.752113 32 H 6.802747 8.040479 7.144899 9.018646 7.253505 33 H 5.688120 7.593663 7.199273 11.311458 8.078108 34 H 2.489412 4.245073 3.229228 7.127272 3.829908 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601512 2.936594 37 H 4.818103 2.734911 2.724663 4.588571 2.160815 38 H 6.861871 5.068434 4.649420 2.673550 3.405616 39 H 6.185301 5.879606 4.636445 2.673579 3.405809 40 H 3.776283 4.027386 2.685765 4.597589 2.150691 41 H 4.924950 7.180555 6.337319 9.864007 6.984308 42 H 7.639952 10.041071 9.638746 13.993094 10.647235 43 H 6.488284 8.719994 8.631020 13.624708 9.850632 44 H 3.342975 5.069694 4.941452 9.816868 6.063087 45 H 2.571640 3.923298 3.505794 8.053077 4.429487 46 H 2.756881 4.791207 4.174109 8.553884 5.068606 47 H 2.695090 4.494764 4.395858 9.426914 5.581228 48 H 3.437677 5.711761 5.399174 10.229303 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038241 9.086647 9.048558 7.955449 6.740488 27 C 8.739128 9.657202 9.422723 8.216087 7.123705 28 C 10.121036 11.043091 10.790953 9.565975 8.494065 29 C 10.854809 11.875939 11.752536 10.585862 9.433818 30 C 10.305435 11.423950 11.461840 10.391316 9.153633 31 C 8.942473 10.082137 10.175690 9.154120 7.887143 32 H 8.053444 8.508960 8.218510 7.430994 6.914092 33 H 9.089884 10.064509 10.129313 9.234826 8.168230 34 H 5.155111 6.041657 5.872960 4.756800 3.573910 35 H 6.798192 8.069740 8.394610 7.545766 6.169700 36 H 2.924862 4.245396 5.261178 5.279972 4.283652 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326857 9.130266 8.762115 7.500403 6.509276 42 H 11.934110 12.945643 12.796122 11.610077 10.478258 43 H 11.013395 12.183964 12.307559 11.286165 10.016465 44 H 7.009633 8.170417 8.489845 7.733001 6.498147 45 H 5.364756 6.456107 6.741676 6.029262 4.846769 46 H 6.425411 7.411074 7.280356 6.125268 4.893872 47 H 6.780607 7.934258 8.075925 7.110728 5.798474 48 H 7.825688 8.926527 8.915931 7.805351 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533500 5.463548 6.245169 7.015523 7.070494 33 H 3.044806 3.539031 3.907058 3.884100 3.429565 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742964 4.022185 4.969724 5.021705 4.065963 36 H 7.287369 8.326582 9.605346 10.008487 9.167009 37 H 8.326549 9.166230 10.530193 11.147874 10.474782 38 H 10.060564 10.676130 12.062251 12.863704 12.365103 39 H 8.192089 8.270502 9.572263 10.686578 10.632312 40 H 5.931036 6.198450 7.549279 8.540971 8.353865 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746472 3.990464 4.917550 4.969190 4.034994 45 H 3.457247 4.471187 5.688340 6.113775 5.417538 46 H 3.347485 3.694264 4.800385 5.516686 5.290048 47 H 4.007629 4.731027 5.656760 5.990231 5.435544 48 H 2.667865 3.178201 3.938774 4.281115 3.911060 31 32 33 34 35 31 C 0.000000 32 H 6.376451 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966318 4.925199 0.000000 35 H 2.796644 7.125232 4.720373 3.515219 0.000000 36 H 7.805736 8.861629 8.518104 5.285755 5.201910 37 H 9.093257 8.518355 9.254914 5.684118 6.805437 38 H 11.009683 9.277448 10.904776 7.065685 8.938836 39 H 9.467775 7.466446 9.520776 5.037384 8.088534 40 H 7.143660 6.520079 7.581360 2.783199 5.628335 41 H 3.371841 5.124930 4.127993 3.185734 4.516321 42 H 3.388286 7.773936 4.646113 6.937071 6.028467 43 H 2.134547 7.863766 3.942467 6.556776 4.534098 44 H 2.799669 5.165071 2.694381 3.631115 2.580061 45 H 4.099124 4.604426 3.798656 2.526057 3.094581 46 H 4.288529 7.319746 6.177170 2.624130 3.062931 47 H 4.442095 8.545839 6.759372 3.894062 2.514812 48 H 3.111754 7.776599 5.647122 3.725544 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304729 0.000000 38 H 4.709151 2.464197 0.000000 39 H 6.294383 4.960129 4.302276 0.000000 40 H 4.753660 4.298181 4.959722 2.479205 0.000000 41 H 8.257327 8.866638 10.172176 7.450095 5.536500 42 H 11.070699 12.230959 13.937748 11.671789 9.566085 43 H 9.655788 11.097035 13.091899 11.581418 9.261002 44 H 5.955722 7.009061 8.973001 8.261439 6.070488 45 H 4.829027 5.474528 7.277535 6.601053 4.538359 46 H 5.804404 6.861047 8.438295 6.353396 4.009233 47 H 5.388536 6.968920 8.867559 7.527483 5.132986 48 H 6.710718 8.105473 9.918240 8.070859 5.680685 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484781 5.966500 4.506688 0.000000 45 H 4.552394 7.169195 6.066696 1.778073 0.000000 46 H 3.522748 6.479700 6.126843 4.755436 4.377607 47 H 4.896008 6.910721 6.020195 4.915413 4.848549 48 H 3.518275 5.183670 4.622103 4.442302 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359002 0.0722492 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924324209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000013 0.000007 -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 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2099 289. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000009 -0.000002969 -0.000001254 2 9 -0.000000974 -0.000001304 -0.000000239 3 9 0.000001081 0.000002875 0.000000872 4 8 0.000000492 0.000000783 0.000000280 5 7 -0.000002106 0.000000769 0.000000907 6 7 -0.000002057 0.000001443 0.000001112 7 7 -0.000002784 0.000002063 0.000001690 8 7 0.000000502 -0.000000806 -0.000000529 9 7 0.000001238 0.000001282 0.000000098 10 6 -0.000002573 0.000002312 0.000001695 11 6 -0.000002736 0.000001062 0.000001291 12 6 -0.000001277 -0.000000295 0.000000218 13 6 -0.000000247 0.000000052 0.000000045 14 6 0.000000654 -0.000001006 -0.000000625 15 6 0.000001799 -0.000000825 -0.000000829 16 6 0.000000592 -0.000001667 -0.000000635 17 6 0.000000155 -0.000002691 -0.000001121 18 6 0.000000480 -0.000001471 -0.000000836 19 6 0.000001199 0.000000735 0.000000066 20 6 0.000000618 -0.000000931 -0.000000558 21 6 0.000000203 -0.000001479 -0.000000626 22 6 0.000000362 -0.000000917 -0.000000524 23 6 0.000000971 0.000000194 -0.000000177 24 6 0.000001325 0.000000793 -0.000000078 25 6 0.000001251 0.000000165 -0.000000280 26 6 -0.000000019 0.000000390 0.000000149 27 6 0.000000555 0.000001437 0.000000500 28 6 0.000000403 0.000001908 0.000000641 29 6 0.000000146 0.000001181 0.000000407 30 6 -0.000000418 0.000000074 0.000000235 31 6 -0.000000491 -0.000000246 -0.000000031 32 1 -0.000002779 0.000002933 0.000001999 33 1 -0.000002558 0.000000856 0.000001025 34 1 0.000000498 0.000000552 0.000000055 35 1 0.000000091 -0.000001716 -0.000000770 36 1 0.000000023 -0.000003305 -0.000001369 37 1 -0.000000304 -0.000002291 -0.000000858 38 1 0.000000027 -0.000001310 -0.000000541 39 1 0.000001855 0.000001597 0.000000129 40 1 0.000001544 0.000000596 -0.000000191 41 1 0.000000846 0.000002041 0.000000583 42 1 0.000000116 0.000001500 0.000000605 43 1 -0.000000820 -0.000000462 0.000000048 44 1 -0.000001917 -0.000000890 0.000000087 45 1 -0.000001497 -0.000000565 0.000000188 46 1 0.000002289 -0.000000187 -0.000000712 47 1 0.000002292 -0.000001634 -0.000001315 48 1 0.000001959 -0.000000625 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 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 0.000000330 RMS 0.000000067 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= -2.91D-11 DEPred=-2.69D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00184 0.00208 0.00268 0.00350 0.00637 Eigenvalues --- 0.00724 0.01001 0.01343 0.01491 0.01636 Eigenvalues --- 0.01767 0.01835 0.01894 0.02081 0.02101 Eigenvalues --- 0.02150 0.02159 0.02184 0.02194 0.02197 Eigenvalues --- 0.02204 0.02212 0.02217 0.02233 0.02239 Eigenvalues --- 0.02261 0.02266 0.02282 0.02297 0.02370 Eigenvalues --- 0.02488 0.02623 0.02797 0.03551 0.04422 Eigenvalues --- 0.04830 0.05050 0.05099 0.05454 0.05522 Eigenvalues --- 0.05667 0.05931 0.06635 0.06936 0.07682 Eigenvalues --- 0.08018 0.08477 0.08684 0.09454 0.12723 Eigenvalues --- 0.13509 0.15488 0.15746 0.15960 0.15989 Eigenvalues --- 0.15993 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16023 0.16049 0.16328 0.16881 0.17902 Eigenvalues --- 0.18871 0.19752 0.21446 0.21790 0.22020 Eigenvalues --- 0.22544 0.22936 0.23035 0.23527 0.23840 Eigenvalues --- 0.24246 0.24634 0.24837 0.24901 0.25020 Eigenvalues --- 0.25102 0.25199 0.25878 0.26137 0.26960 Eigenvalues --- 0.28162 0.29363 0.30108 0.30386 0.31133 Eigenvalues --- 0.33161 0.33857 0.34270 0.34516 0.34558 Eigenvalues --- 0.34671 0.34783 0.34965 0.35380 0.35437 Eigenvalues --- 0.35493 0.35496 0.35535 0.35562 0.35584 Eigenvalues --- 0.35683 0.35828 0.36085 0.36284 0.37476 Eigenvalues --- 0.39080 0.39449 0.40070 0.42296 0.42557 Eigenvalues --- 0.42975 0.43912 0.45626 0.45824 0.46243 Eigenvalues --- 0.46708 0.47000 0.47021 0.47594 0.47680 Eigenvalues --- 0.48026 0.49120 0.50046 0.50382 0.52085 Eigenvalues --- 0.52930 0.53654 0.54248 0.56271 0.60024 Eigenvalues --- 0.64728 0.68140 1.29869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.42810665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55878 0.44122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 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2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 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 0.000019 0.000004 NO Predicted change in Energy=-9.234289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947492 6.664921 2 9 0 -2.011506 10.803127 2.889737 3 9 0 2.350446 9.529487 -0.057385 4 8 0 1.107033 8.410678 4.442216 5 7 0 1.134158 11.170704 5.057501 6 7 0 2.182716 10.901436 5.860898 7 7 0 2.701701 12.555647 4.412712 8 7 0 -0.483061 7.355933 6.490663 9 7 0 3.712674 4.224964 12.039367 10 6 0 3.095468 11.756069 5.439306 11 6 0 1.462181 12.153008 4.199072 12 6 0 -0.086752 10.392936 5.137923 13 6 0 -0.044988 9.172805 4.182695 14 6 0 -1.330235 8.307943 4.366109 15 6 0 -1.303554 7.079359 3.446957 16 6 0 -1.463244 7.860829 5.798740 17 6 0 -2.194695 7.255963 8.035824 18 6 0 -0.875997 7.013148 7.769668 19 6 0 2.938070 4.698263 11.320499 20 6 0 0.107474 6.424442 8.696819 21 6 0 -0.142967 6.372073 10.074304 22 6 0 0.779624 5.803872 10.938411 23 6 0 1.975760 5.285748 10.427671 24 6 0 2.242372 5.340165 9.055326 25 6 0 1.310147 5.907456 8.199273 26 6 0 0.061085 9.664468 2.744107 27 6 0 1.175301 9.353181 1.965816 28 6 0 1.265848 9.842507 0.671818 29 6 0 0.286645 10.641026 0.103429 30 6 0 -0.829847 10.957617 0.870887 31 6 0 -0.920227 10.467499 2.162852 32 1 0 4.075894 11.808853 5.890938 33 1 0 0.774517 12.537149 3.457972 34 1 0 0.973784 7.975254 5.303783 35 1 0 -2.195493 8.928227 4.118753 36 1 0 -2.751209 7.051470 8.938384 37 1 0 -1.057037 6.792679 10.479355 38 1 0 0.584440 5.766462 12.004051 39 1 0 3.171341 4.937359 8.667869 40 1 0 1.505767 5.947097 7.134003 41 1 0 1.965619 8.736377 2.373616 42 1 0 0.400009 11.002658 -0.911407 43 1 0 -1.629126 11.578426 0.483687 44 1 0 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6.252851 9.556530 5.014858 5.939433 18 C 2.539533 6.282281 8.832025 4.117941 5.355543 19 C 8.188715 11.525859 12.375067 8.027796 9.185409 20 C 3.984517 7.575299 9.555538 4.800614 6.068419 21 C 4.696667 8.645443 10.901262 6.118728 7.058770 22 C 6.071688 9.877455 11.715598 7.007367 7.969547 23 C 6.755366 10.156782 11.317514 6.807757 8.011225 24 C 6.293533 9.271134 10.030135 5.656663 7.155832 25 C 4.977565 7.949349 9.075998 4.519165 6.132168 26 C 5.240815 2.369258 3.620463 2.355752 2.961760 27 C 6.417433 3.621010 2.346358 2.650571 3.586586 28 C 7.575744 4.072224 1.343901 4.036243 4.584285 29 C 7.801845 3.615424 2.349607 4.946974 5.053877 30 C 6.868931 2.344342 3.607701 4.795080 4.629304 31 C 5.549069 1.353477 4.062834 3.679102 3.618562 32 H 8.065718 6.861131 6.599638 4.739253 3.123405 33 H 6.731927 3.330412 4.887466 4.255240 2.134246 34 H 4.165584 4.768274 5.749171 0.974498 3.208937 35 H 2.834421 2.249352 6.202194 3.358447 4.122685 36 H 2.452827 7.155992 10.634440 6.078569 6.864795 37 H 4.417733 8.636956 11.407189 6.614240 7.305131 38 H 6.771104 10.732085 12.757640 8.027847 8.818309 39 H 7.120632 9.729130 9.894018 5.846492 7.485952 40 H 4.918526 7.346158 8.078556 3.670687 5.633474 41 H 6.582504 4.511691 2.585901 2.263262 3.717596 42 H 8.834303 4.505986 2.589167 5.989951 6.016234 43 H 7.291822 2.556634 4.508647 5.761175 5.359267 44 H 4.094743 2.295669 6.138631 3.359554 2.079123 45 H 3.531288 3.836638 6.740426 2.705880 2.048142 46 H 4.207408 4.672474 5.544638 2.582436 5.136150 47 H 3.481092 4.401214 6.593704 3.918597 5.940819 48 H 4.619249 3.528235 4.881586 3.307303 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480353 6.441865 0.000000 9 N 9.224399 11.339675 7.628583 0.000000 10 C 1.319565 1.359512 5.768225 10.032910 0.000000 11 C 2.201651 1.320671 5.661032 11.374921 2.088868 12 C 2.435518 3.602599 3.348186 10.005471 3.474980 13 C 3.281340 4.363580 2.969789 10.016409 4.256147 14 C 4.615347 5.856763 2.477450 10.048908 5.712108 15 C 5.708718 6.853064 3.164466 10.350828 6.722534 16 C 4.747861 6.427220 1.301705 8.885667 6.006991 17 C 6.097664 8.073927 2.308075 7.753214 7.414761 18 C 5.302633 7.401917 1.381215 6.860044 6.610478 19 C 8.298022 10.464793 6.488041 1.157927 9.188353 20 C 5.691445 7.916771 2.466481 5.385889 6.925730 21 C 6.608837 8.853381 3.731773 4.830892 7.807566 22 C 7.330414 9.584654 4.877062 3.508253 8.428045 23 C 7.241147 9.463517 5.082470 2.596093 8.246368 24 C 6.413709 8.592324 4.250742 3.508555 7.413987 25 C 5.582940 7.776433 2.869326 4.832105 6.709028 26 C 3.968096 4.256291 4.434198 11.372078 4.565782 27 C 4.310874 4.309638 5.216647 11.585046 4.639616 28 C 5.374805 4.839121 6.565112 12.913750 5.453272 29 C 6.067235 5.297942 7.223645 13.977487 6.132241 30 C 5.829142 5.250720 6.683881 13.809347 6.075860 31 C 4.846865 4.747694 5.348168 12.568953 5.340540 32 H 2.099626 2.152036 6.400956 9.769877 1.080737 33 H 3.229959 2.150793 6.133818 12.303070 3.150013 34 H 3.214721 4.975912 1.978546 8.181338 4.337564 35 H 5.108555 6.101402 3.321218 10.943640 6.142867 36 H 6.974007 8.972842 3.350899 7.706298 8.280122 37 H 6.979114 9.173008 4.068952 5.637105 8.202477 38 H 8.164605 10.402127 5.836388 3.487594 9.234529 39 H 6.665335 8.738721 4.893300 3.488201 7.544812 40 H 5.159897 7.246283 2.520743 5.647900 6.256461 41 H 4.110443 4.391646 4.985151 10.808875 4.448994 42 H 7.003741 6.004648 8.298738 14.987776 6.940077 43 H 6.625922 5.928597 7.431465 14.701768 6.849197 44 H 3.264237 3.971103 4.035029 10.905888 4.128822 45 H 2.521490 4.196605 2.733618 9.136788 3.756163 46 H 5.583321 6.871501 2.968417 9.613088 6.584660 47 H 6.623799 7.853595 3.464587 10.531439 7.699792 48 H 6.029622 6.830794 4.169462 11.308870 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339676 1.550136 0.000000 14 C 4.754999 2.547380 1.559964 0.000000 15 C 5.827253 3.914047 2.551042 1.534591 0.000000 16 C 5.435057 2.956852 2.518796 1.506663 2.483360 17 C 7.216264 4.762547 4.810627 3.914175 4.677929 18 C 6.680898 4.355681 4.268615 3.669747 4.344309 19 C 10.414711 8.933258 8.936913 8.922543 9.254927 20 C 7.408200 5.334079 5.287159 4.936561 5.475487 21 C 8.397266 6.366974 6.524167 6.143345 6.765275 22 C 9.284186 7.446863 7.594036 7.342822 7.879618 23 C 9.285390 7.636672 7.628392 7.536963 7.918416 24 C 8.402782 6.804510 6.607850 6.599999 6.859460 25 C 7.418332 5.607381 5.350868 5.237089 5.548810 26 C 3.205124 2.506566 1.523981 2.531170 3.006497 27 C 3.592877 3.568771 2.536965 3.623761 3.675427 28 C 4.221195 4.698787 3.806974 4.768892 4.683825 29 C 4.521312 5.054414 4.348111 5.121330 5.137449 30 C 4.214163 4.367912 3.843128 4.414492 4.679895 31 C 3.558511 3.090516 2.553829 3.112255 3.643536 32 H 3.132467 4.460882 5.181554 6.618739 7.568330 33 H 1.081515 2.856864 3.537742 4.810497 5.840032 34 H 4.348855 2.645265 1.931026 2.509666 3.071922 35 H 4.876909 2.762403 2.165313 1.092981 2.159902 36 H 8.138760 5.719110 5.868583 4.950109 5.679106 37 H 8.632586 6.514153 6.807141 6.304161 7.042555 38 H 10.123047 8.306531 8.554119 8.274253 8.860704 39 H 8.657770 7.269045 6.957052 7.080267 7.202137 40 H 6.865061 5.126981 4.638993 4.612780 4.771647 41 H 3.906291 3.820707 2.739667 3.875079 3.819066 42 H 5.344951 6.099434 5.431046 6.173120 6.106533 43 H 4.867279 5.044424 4.688194 5.085135 5.397089 44 H 2.736059 1.091209 2.188959 2.810559 4.234378 45 H 3.312027 1.091442 2.178589 2.765468 4.188990 46 H 6.001395 4.198216 2.769877 2.164876 1.091994 47 H 6.785711 4.710401 3.502152 2.169643 1.092016 48 H 5.788087 4.239788 2.812103 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024277 2.501931 3.721214 1.401046 22 C 5.973085 4.402290 3.774170 2.455046 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939356 3.765106 2.455004 2.421152 25 C 4.155710 3.758871 2.487236 3.722142 1.400446 26 C 3.861020 6.236322 5.758809 10.319629 6.777514 27 C 4.886751 7.252599 6.585459 10.596495 7.417827 28 C 6.136801 8.537808 7.935506 11.943785 8.799184 29 C 6.574814 8.974330 8.560634 12.968005 9.573820 30 C 5.854487 8.179326 7.946958 12.750338 9.092494 31 C 4.506582 6.813959 6.585657 11.490563 7.752109 32 H 6.802753 8.040500 7.144903 9.018607 7.253496 33 H 5.688122 7.593673 7.199271 11.311429 8.078097 34 H 2.489414 4.245079 3.229231 7.127269 3.829909 35 H 2.120821 4.259098 4.328715 9.803633 5.703620 36 H 3.488736 1.079879 2.209928 6.601512 2.936594 37 H 4.818102 2.734912 2.724662 4.588571 2.160815 38 H 6.861871 5.068435 4.649419 2.673550 3.405616 39 H 6.185302 5.879605 4.636445 2.673580 3.405809 40 H 3.776285 4.027386 2.685766 4.597590 2.150691 41 H 4.924953 7.180560 6.337324 9.864012 6.984313 42 H 7.639953 10.041074 9.638747 13.993094 10.647236 43 H 6.488284 8.719996 8.631019 13.624699 9.850627 44 H 3.342976 5.069705 4.941447 9.816841 6.063074 45 H 2.571644 3.923313 3.505791 8.053048 4.429472 46 H 2.756879 4.791200 4.174114 8.553909 5.068619 47 H 2.695090 4.494756 4.395866 9.426943 5.581245 48 H 3.437677 5.711756 5.399178 10.229322 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038239 9.086645 9.048554 7.955445 6.740484 27 C 8.739131 9.657205 9.422724 8.216087 7.123706 28 C 10.121039 11.043094 10.790955 9.565976 8.494067 29 C 10.854809 11.875939 11.752535 10.585861 9.433818 30 C 10.305431 11.423945 11.461835 10.391311 9.153630 31 C 8.942468 10.082130 10.175683 9.154113 7.887137 32 H 8.053442 8.508947 8.218480 7.430954 6.914062 33 H 9.089873 10.064493 10.129290 9.234801 8.168211 34 H 5.155114 6.041658 5.872958 4.756794 3.573904 35 H 6.798189 8.069737 8.394609 7.545767 6.169701 36 H 2.924862 4.245397 5.261178 5.279971 4.283651 37 H 1.084666 2.135836 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326864 9.130272 8.762120 7.500406 6.509279 42 H 11.934111 12.945643 12.796122 11.610078 10.478259 43 H 11.013388 12.183957 12.307551 11.286160 10.016461 44 H 7.009621 8.170400 8.489822 7.732976 6.498126 45 H 5.364744 6.456088 6.741649 6.029232 4.846742 46 H 6.425423 7.411090 7.280379 6.125294 4.893895 47 H 6.780619 7.934276 8.075951 7.110759 5.798501 48 H 7.825695 8.926539 8.915947 7.805370 6.523541 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533499 5.463546 6.245165 7.015517 7.070488 33 H 3.044813 3.539041 3.907065 3.884104 3.429565 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742963 4.022186 4.969724 5.021705 4.065962 36 H 7.287374 8.326587 9.605350 10.008491 9.167012 37 H 8.326550 9.166234 10.530197 11.147874 10.474778 38 H 10.060562 10.676133 12.062254 12.863703 12.365097 39 H 8.192083 8.270501 9.572264 10.686577 10.632307 40 H 5.931032 6.198449 7.549280 8.540972 8.353863 41 H 2.150783 1.082290 2.146933 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990462 4.917547 4.969187 4.034990 45 H 3.457247 4.471187 5.688339 6.113774 5.417535 46 H 3.347486 3.694267 4.800389 5.516690 5.290050 47 H 4.007627 4.731027 5.656760 5.990231 5.435543 48 H 2.667863 3.178200 3.938774 4.281116 3.911061 31 32 33 34 35 31 C 0.000000 32 H 6.376447 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966318 4.925201 0.000000 35 H 2.796643 7.125233 4.720372 3.515220 0.000000 36 H 7.805740 8.861656 8.518117 5.285761 5.201910 37 H 9.093253 8.518366 9.254909 5.684124 6.805432 38 H 11.009676 9.277440 10.904760 7.065688 8.938831 39 H 9.467768 7.466392 9.520747 5.037375 8.088535 40 H 7.143656 6.520042 7.581340 2.783188 5.628339 41 H 3.371841 5.124931 4.128005 3.185737 4.516322 42 H 3.388286 7.773928 4.646116 6.937073 6.028467 43 H 2.134547 7.863759 3.942464 6.556776 4.534097 44 H 2.799665 5.165070 2.694377 3.631112 2.580058 45 H 4.099122 4.604426 3.798654 2.526053 3.094581 46 H 4.288530 7.319752 6.177178 2.624137 3.062930 47 H 4.442093 8.545842 6.759374 3.894068 2.514811 48 H 3.111754 7.776598 5.647125 3.725548 2.483801 36 37 38 39 40 36 H 0.000000 37 H 2.304731 0.000000 38 H 4.709152 2.464197 0.000000 39 H 6.294382 4.960129 4.302276 0.000000 40 H 4.753659 4.298181 4.959722 2.479204 0.000000 41 H 8.257333 8.866646 10.172183 7.450096 5.536500 42 H 11.070702 12.230959 13.937748 11.671790 9.566087 43 H 9.655791 11.097028 13.091890 11.581412 9.261000 44 H 5.955737 7.009054 8.972984 8.261411 6.070467 45 H 4.829046 5.474524 7.277519 6.601018 4.538330 46 H 5.804394 6.861053 8.438309 6.353426 4.009260 47 H 5.388525 6.968925 8.867575 7.527519 5.133019 48 H 6.710711 8.105476 9.918249 8.070882 5.680705 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484780 5.966496 4.506684 0.000000 45 H 4.552394 7.169193 6.066693 1.778074 0.000000 46 H 3.522751 6.479705 6.126845 4.755435 4.377608 47 H 4.896009 6.910721 6.020194 4.915410 4.848550 48 H 3.518273 5.183671 4.622104 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926002010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000026 -0.000009 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 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2216 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000059 -0.000002891 -0.000001144 2 9 -0.000001145 -0.000001270 -0.000000307 3 9 0.000000911 0.000002916 0.000001030 4 8 0.000000365 0.000001040 0.000000243 5 7 -0.000002386 0.000000621 0.000000834 6 7 -0.000002096 0.000001773 0.000001550 7 7 -0.000003111 0.000002238 0.000001762 8 7 0.000000801 -0.000000984 -0.000000665 9 7 0.000001349 0.000001156 0.000000181 10 6 -0.000002379 0.000001967 0.000001395 11 6 -0.000002322 0.000001197 0.000001004 12 6 -0.000001106 -0.000000055 0.000000265 13 6 0.000000000 -0.000000336 0.000000184 14 6 0.000000493 -0.000001064 -0.000000627 15 6 0.000001748 -0.000001007 -0.000000982 16 6 0.000000235 -0.000001436 -0.000000761 17 6 0.000000238 -0.000002576 -0.000001145 18 6 0.000000354 -0.000001523 -0.000000668 19 6 0.000001145 0.000000792 0.000000036 20 6 0.000000547 -0.000000886 -0.000000552 21 6 0.000000188 -0.000001427 -0.000000611 22 6 0.000000092 -0.000000778 -0.000000388 23 6 0.000001027 0.000000150 -0.000000144 24 6 0.000001387 0.000000776 -0.000000410 25 6 0.000001323 0.000000133 -0.000000286 26 6 0.000000137 0.000000408 0.000000132 27 6 0.000000363 0.000001516 0.000000610 28 6 0.000000761 0.000001849 0.000000299 29 6 -0.000000029 0.000001155 0.000000624 30 6 -0.000000526 0.000000099 0.000000160 31 6 -0.000000317 -0.000000259 -0.000000172 32 1 -0.000002820 0.000002916 0.000002057 33 1 -0.000002579 0.000000806 0.000001122 34 1 0.000000515 0.000000557 0.000000057 35 1 0.000000157 -0.000001836 -0.000000711 36 1 0.000000015 -0.000003311 -0.000001376 37 1 -0.000000250 -0.000002295 -0.000000855 38 1 0.000000026 -0.000001305 -0.000000528 39 1 0.000001874 0.000001549 0.000000130 40 1 0.000001547 0.000000566 -0.000000173 41 1 0.000000884 0.000002021 0.000000640 42 1 0.000000151 0.000001503 0.000000558 43 1 -0.000000821 -0.000000474 0.000000047 44 1 -0.000001802 -0.000000950 0.000000223 45 1 -0.000001586 -0.000000624 0.000000174 46 1 0.000002286 -0.000000193 -0.000000715 47 1 0.000002347 -0.000001605 -0.000001306 48 1 0.000001946 -0.000000619 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 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 0.000000322 RMS 0.000000084 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= 2.59D-11 DEPred=-9.23D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00130 0.00256 0.00317 0.00388 0.00651 Eigenvalues --- 0.00733 0.01016 0.01303 0.01361 0.01648 Eigenvalues --- 0.01737 0.01814 0.01913 0.02093 0.02103 Eigenvalues --- 0.02151 0.02159 0.02170 0.02192 0.02202 Eigenvalues --- 0.02209 0.02212 0.02220 0.02233 0.02235 Eigenvalues --- 0.02251 0.02267 0.02277 0.02286 0.02387 Eigenvalues --- 0.02489 0.02666 0.02801 0.03569 0.04446 Eigenvalues --- 0.04771 0.04935 0.05143 0.05422 0.05520 Eigenvalues --- 0.05664 0.05888 0.06664 0.06985 0.07678 Eigenvalues --- 0.07920 0.08498 0.08710 0.09447 0.12636 Eigenvalues --- 0.13557 0.15577 0.15865 0.15968 0.15991 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16022 0.16043 0.16332 0.17069 0.17779 Eigenvalues --- 0.18897 0.19816 0.21370 0.21979 0.22111 Eigenvalues --- 0.22522 0.22924 0.22976 0.23575 0.23974 Eigenvalues --- 0.24408 0.24656 0.24835 0.24914 0.25025 Eigenvalues --- 0.25138 0.25234 0.25917 0.26313 0.27078 Eigenvalues --- 0.28101 0.29378 0.30150 0.30456 0.31071 Eigenvalues --- 0.33146 0.33890 0.34292 0.34521 0.34552 Eigenvalues --- 0.34657 0.34813 0.34955 0.35392 0.35447 Eigenvalues --- 0.35494 0.35500 0.35535 0.35566 0.35591 Eigenvalues --- 0.35717 0.35829 0.36096 0.36372 0.37516 Eigenvalues --- 0.39123 0.39422 0.40091 0.42328 0.42566 Eigenvalues --- 0.43007 0.43945 0.45666 0.45826 0.46279 Eigenvalues --- 0.46772 0.46994 0.47042 0.47556 0.47654 Eigenvalues --- 0.48038 0.49025 0.50074 0.50785 0.52093 Eigenvalues --- 0.53049 0.53674 0.54252 0.56283 0.60018 Eigenvalues --- 0.64683 0.67675 1.29926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.40959706D-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: 0.47566 0.52434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 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3.14080 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 D107 -3.13056 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.501137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947517 6.664937 2 9 0 -2.011514 10.803122 2.889719 3 9 0 2.350450 9.529467 -0.057379 4 8 0 1.107030 8.410698 4.442229 5 7 0 1.134153 11.170720 5.057500 6 7 0 2.182697 10.901460 5.860918 7 7 0 2.701721 12.555629 4.412698 8 7 0 -0.483061 7.355945 6.490671 9 7 0 3.712676 4.224929 12.039346 10 6 0 3.095465 11.756071 5.439316 11 6 0 1.462199 12.152999 4.199050 12 6 0 -0.086761 10.392958 5.137916 13 6 0 -0.044993 9.172819 4.182700 14 6 0 -1.330238 8.307955 4.366118 15 6 0 -1.303556 7.079367 3.446972 16 6 0 -1.463244 7.860847 5.798751 17 6 0 -2.194691 7.255983 8.035837 18 6 0 -0.875995 7.013160 7.769677 19 6 0 2.938072 4.698237 11.320484 20 6 0 0.107477 6.424445 8.696821 21 6 0 -0.142981 6.372028 10.074302 22 6 0 0.779610 5.803818 10.938403 23 6 0 1.975763 5.285733 10.427663 24 6 0 2.242391 5.340198 9.055323 25 6 0 1.310166 5.907497 8.199275 26 6 0 0.061082 9.664469 2.744107 27 6 0 1.175301 9.353178 1.965822 28 6 0 1.265850 9.842491 0.671818 29 6 0 0.286646 10.641000 0.103419 30 6 0 -0.829850 10.957596 0.870871 31 6 0 -0.920231 10.467491 2.162841 32 1 0 4.075885 11.808855 5.890961 33 1 0 0.774549 12.537130 3.457932 34 1 0 0.973780 7.975276 5.303797 35 1 0 -2.195498 8.928236 4.118761 36 1 0 -2.751204 7.051493 8.938398 37 1 0 -1.057065 6.792602 10.479355 38 1 0 0.584412 5.766371 12.004039 39 1 0 3.171373 4.937421 8.667865 40 1 0 1.505799 5.947174 7.134009 41 1 0 1.965620 8.736380 2.373631 42 1 0 0.400011 11.002623 -0.911420 43 1 0 -1.629130 11.578398 0.483663 44 1 0 -0.935033 11.038176 4.903682 45 1 0 -0.171317 10.052937 6.171590 46 1 0 -0.415622 6.478942 3.655571 47 1 0 -2.191417 6.465178 3.611204 48 1 0 -1.283094 7.385995 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828266 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660520 4.226026 4.800438 0.000000 5 N 5.455262 3.837918 5.507728 2.827899 0.000000 6 N 5.987557 5.140923 6.077560 3.061638 1.348119 7 N 7.641780 5.254077 5.409495 4.441212 2.188838 8 N 2.555509 5.214024 7.458547 2.799466 4.384275 9 N 9.343829 12.639408 13.278725 9.056834 10.180323 10 C 7.260353 5.787036 5.977162 4.017408 2.082106 11 C 6.584028 3.950088 5.078297 3.766974 1.345147 12 C 4.072464 2.987858 5.803163 2.416293 1.449831 13 C 4.022173 2.863021 4.882991 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723289 3.831199 5.624519 2.928123 5.027463 16 C 1.734122 4.173733 7.184902 2.957837 4.272140 17 C 1.716959 6.252862 9.556525 5.014853 5.939433 18 C 2.539534 6.282292 8.832018 4.117938 5.355548 19 C 8.188716 11.525876 12.375049 8.027794 9.185431 20 C 3.984517 7.575313 9.555527 4.800611 6.068430 21 C 4.696666 8.645475 10.901265 6.118738 7.058812 22 C 6.071688 9.877486 11.715597 7.007375 7.969590 23 C 6.755367 10.156798 11.317498 6.807755 8.011244 24 C 6.293535 9.271133 10.030103 5.656647 7.155821 25 C 4.977567 7.949345 9.075967 4.519146 6.132149 26 C 5.240816 2.369259 3.620463 2.355752 2.961766 27 C 6.417433 3.621010 2.346358 2.650569 3.586589 28 C 7.575745 4.072224 1.343901 4.036242 4.584292 29 C 7.801848 3.615423 2.349607 4.946973 5.053888 30 C 6.868936 2.344342 3.607701 4.795079 4.629318 31 C 5.549073 1.353477 4.062833 3.679102 3.618573 32 H 8.065696 6.861149 6.599657 4.739239 3.123406 33 H 6.731939 3.330434 4.887424 4.255211 2.134246 34 H 4.165577 4.768276 5.749168 0.974498 3.208931 35 H 2.834422 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156003 10.634435 6.078564 6.864794 37 H 4.417732 8.637003 11.407206 6.614260 7.305195 38 H 6.771103 10.732126 12.757648 8.027862 8.818368 39 H 7.120634 9.729117 9.893971 5.846466 7.485921 40 H 4.918530 7.346136 8.078509 3.670647 5.633422 41 H 6.582501 4.511692 2.585901 2.263260 3.717593 42 H 8.834307 4.505986 2.589167 5.989950 6.016246 43 H 7.291829 2.556634 4.508647 5.761175 5.359283 44 H 4.094754 2.295672 6.138626 3.359553 2.079124 45 H 3.531276 3.836636 6.740429 2.705884 2.048142 46 H 4.207415 4.672465 5.544623 2.582437 5.136145 47 H 3.481095 4.401212 6.593703 3.918598 5.940817 48 H 4.619250 3.528223 4.881590 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480349 6.441857 0.000000 9 N 9.224418 11.339681 7.628583 0.000000 10 C 1.319565 1.359512 5.768215 10.032918 0.000000 11 C 2.201651 1.320671 5.661032 11.374936 2.088868 12 C 2.435517 3.602599 3.348200 10.005500 3.474979 13 C 3.281344 4.363569 2.969792 10.016416 4.256142 14 C 4.615345 5.856757 2.477449 10.048906 5.712102 15 C 5.708720 6.853051 3.164460 10.350811 6.722527 16 C 4.747850 6.427212 1.301705 8.885667 6.006979 17 C 6.097647 8.073924 2.308075 7.753216 7.414746 18 C 5.302625 7.401913 1.381215 6.860045 6.610467 19 C 8.298038 10.464798 6.488041 1.157927 9.188358 20 C 5.691445 7.916769 2.466481 5.385890 6.925723 21 C 6.608869 8.853419 3.731778 4.830893 7.807595 22 C 7.330448 9.584691 4.877065 3.508253 8.428075 23 C 7.241158 9.463520 5.082470 2.596093 8.246369 24 C 6.413691 8.592287 4.250738 3.508555 7.413951 25 C 5.582911 7.776391 2.869320 4.832105 6.708985 26 C 3.968111 4.256286 4.434198 11.372080 4.565789 27 C 4.310892 4.309623 5.216642 11.585038 4.639621 28 C 5.374828 4.839114 6.565108 12.913739 5.453285 29 C 6.067259 5.297950 7.223643 13.977482 6.132262 30 C 5.829164 5.250737 6.683883 13.809351 6.075883 31 C 4.846882 4.747706 5.348172 12.568960 5.340556 32 H 2.099626 2.152036 6.400941 9.769877 1.080737 33 H 3.229959 2.150793 6.133821 12.303086 3.150013 34 H 3.214718 4.975889 1.978542 8.181338 4.337547 35 H 5.108553 6.101404 3.321218 10.943641 6.142866 36 H 6.973988 8.972840 3.350900 7.706302 8.280106 37 H 6.979165 9.173074 4.068961 5.637104 8.202531 38 H 8.164655 10.402187 5.836393 3.487596 9.234581 39 H 6.665298 8.738656 4.893294 3.488200 7.544751 40 H 5.159836 7.246202 2.520731 5.647899 6.256381 41 H 4.110458 4.391617 4.985144 10.808860 4.448989 42 H 7.003767 6.004659 8.298736 14.987769 6.940101 43 H 6.625944 5.928622 7.431468 14.701776 6.849223 44 H 3.264235 3.971109 4.035050 10.905926 4.128824 45 H 2.521486 4.196608 2.733635 9.136829 3.756162 46 H 5.583321 6.871477 2.968412 9.613070 6.584646 47 H 6.623797 7.853585 3.464574 10.531411 7.699783 48 H 6.029633 6.830788 4.169458 11.308857 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754995 2.547381 1.559965 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435055 2.956856 2.518796 1.506663 2.483360 17 C 7.216269 4.762555 4.810627 3.914174 4.677927 18 C 6.680902 4.355696 4.268617 3.669746 4.344303 19 C 10.414725 8.933287 8.936920 8.922541 9.254911 20 C 7.408208 5.334100 5.287164 4.936560 5.475477 21 C 8.397310 6.367020 6.524187 6.143351 6.765262 22 C 9.284228 7.446909 7.594055 7.342826 7.879603 23 C 9.285402 7.636699 7.628398 7.536962 7.918402 24 C 8.402758 6.804514 6.607841 6.599993 6.859449 25 C 7.418302 5.607378 5.350856 5.237081 5.548802 26 C 3.205116 2.506567 1.523982 2.531171 3.006494 27 C 3.592856 3.568771 2.536965 3.623760 3.675425 28 C 4.221181 4.698787 3.806975 4.768892 4.683821 29 C 4.521312 5.054416 4.348111 5.121330 5.137442 30 C 4.214173 4.367914 3.843128 4.414492 4.679888 31 C 3.558519 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460881 5.181551 6.618732 7.568323 33 H 1.081515 2.856864 3.537728 4.810494 5.840018 34 H 4.348837 2.645269 1.931027 2.509665 3.071923 35 H 4.876914 2.762401 2.165313 1.092981 2.159902 36 H 8.138767 5.719117 5.868583 4.950109 5.679103 37 H 8.632657 6.514217 6.807172 6.304172 7.042542 38 H 10.123111 8.306589 8.554145 8.274260 8.860687 39 H 8.657721 7.269034 6.957033 7.080256 7.202128 40 H 6.864994 5.126951 4.638962 4.612766 4.771643 41 H 3.906261 3.820706 2.739666 3.875079 3.819066 42 H 5.344952 6.099435 5.431046 6.173120 6.106526 43 H 4.867297 5.044427 4.688195 5.085135 5.397080 44 H 2.736066 1.091209 2.188959 2.810564 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188989 46 H 6.001375 4.198216 2.769874 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939360 3.765106 2.455004 2.421152 25 C 4.155706 3.758876 2.487237 3.722142 1.400446 26 C 3.861020 6.236323 5.758811 10.319631 6.777515 27 C 4.886749 7.252596 6.585455 10.596487 7.417821 28 C 6.136800 8.537807 7.935503 11.943775 8.799178 29 C 6.574813 8.974332 8.560634 12.968001 9.573818 30 C 5.854489 8.179332 7.946962 12.750342 9.092498 31 C 4.506584 6.813965 6.585663 11.490571 7.752116 32 H 6.802736 8.040477 7.144884 9.018605 7.253481 33 H 5.688126 7.593689 7.199283 11.311445 8.078110 34 H 2.489410 4.245072 3.229226 7.127269 3.829905 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818110 2.734903 2.724663 4.588571 2.160815 38 H 6.861875 5.068430 4.649419 2.673550 3.405616 39 H 6.185298 5.879611 4.636445 2.673580 3.405809 40 H 3.776278 4.027394 2.685767 4.597589 2.150692 41 H 4.924949 7.180553 6.337316 9.863998 6.984302 42 H 7.639952 10.041076 9.638747 13.993088 10.647234 43 H 6.488287 8.720004 8.631025 13.624707 9.850634 44 H 3.342989 5.069726 4.941473 9.816879 6.063105 45 H 2.571642 3.923317 3.505809 8.053088 4.429500 46 H 2.756881 4.791201 4.174110 8.553892 5.068610 47 H 2.695087 4.494748 4.395852 9.426916 5.581225 48 H 3.437677 5.711753 5.399173 10.229310 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038257 9.086660 9.048556 7.955430 6.740468 27 C 8.739140 9.657211 9.422717 8.216064 7.123681 28 C 10.121049 11.043101 10.790946 9.565951 8.494042 29 C 10.854824 11.875951 11.752532 10.585841 9.433797 30 C 10.305453 11.423965 11.461839 10.391298 9.153615 31 C 8.942492 10.082152 10.175690 9.154104 7.887125 32 H 8.053463 8.508970 8.218473 7.430909 6.914011 33 H 9.089923 10.064539 10.129305 9.234780 8.168185 34 H 5.155122 6.041665 5.872956 4.756780 3.573886 35 H 6.798198 8.069744 8.394610 7.545761 6.169695 36 H 2.924855 4.245393 5.261181 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326866 9.130272 8.762106 7.500378 6.509250 42 H 11.934125 12.945654 12.796117 11.610055 10.478237 43 H 11.013414 12.183981 12.307559 11.286149 10.016449 44 H 7.009679 8.170456 8.489858 7.732987 6.498132 45 H 5.364798 6.456143 6.741687 6.029247 4.846749 46 H 6.425408 7.411073 7.280364 6.125283 4.893888 47 H 6.780591 7.934245 8.075927 7.110743 5.798490 48 H 7.825686 8.926527 8.915936 7.805361 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533509 5.463556 6.245185 7.015544 7.070514 33 H 3.044793 3.539004 3.907031 3.884085 3.429564 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742967 4.022189 4.969729 5.021709 4.065966 36 H 7.287375 8.326584 9.605349 10.008493 9.167018 37 H 8.326580 9.166256 10.530220 11.147904 10.474816 38 H 10.060586 10.676148 12.062269 12.863725 12.365128 39 H 8.192057 8.270465 9.572225 10.686543 10.632281 40 H 5.930997 6.198407 7.549237 8.540933 8.353830 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471188 5.688341 6.113775 5.417535 46 H 3.347476 3.694255 4.800374 5.516674 5.290035 47 H 4.007627 4.731027 5.656759 5.990229 5.435541 48 H 2.667863 3.178204 3.938775 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966301 4.925182 0.000000 35 H 2.796647 7.125230 4.720380 3.515219 0.000000 36 H 7.805746 8.861631 8.518136 5.285754 5.201910 37 H 9.093291 8.518411 9.254987 5.684140 6.805448 38 H 11.009708 9.277485 10.904828 7.065700 8.938842 39 H 9.467747 7.466321 9.520700 5.037354 8.088526 40 H 7.143626 6.519955 7.581278 2.783149 5.628325 41 H 3.371841 5.124932 4.127960 3.185734 4.516325 42 H 3.388286 7.773959 4.646099 6.937071 6.028471 43 H 2.134547 7.863789 3.942476 6.556776 4.534101 44 H 2.799663 5.165071 2.694388 3.631117 2.580062 45 H 4.099121 4.604424 3.798659 2.526061 3.094571 46 H 4.288519 7.319738 6.177152 2.624138 3.062930 47 H 4.442092 8.545833 6.759368 3.894065 2.514813 48 H 3.111745 7.776603 5.647110 3.725554 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709143 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959721 2.479204 0.000000 41 H 8.257326 8.866661 10.172191 7.450055 5.536453 42 H 11.070704 12.230989 13.937770 11.671753 9.566047 43 H 9.655799 11.097070 13.091925 11.581388 9.260970 44 H 5.955757 7.009131 8.973055 8.261407 6.070446 45 H 4.829048 5.474594 7.277585 6.601020 4.538310 46 H 5.804396 6.861039 8.438290 6.353417 4.009260 47 H 5.388517 6.968893 8.867539 7.527508 5.133020 48 H 6.710708 8.105468 9.918237 8.070873 5.680701 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966492 4.506682 0.000000 45 H 4.552397 7.169194 6.066693 1.778074 0.000000 46 H 3.522742 6.479688 6.126830 4.755437 4.377611 47 H 4.896009 6.910719 6.020191 4.915416 4.848546 48 H 3.518283 5.183665 4.622090 4.442298 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926251219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000049 0.000001 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 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000051 -0.000002957 -0.000001274 2 9 -0.000000933 -0.000001338 -0.000000296 3 9 0.000001062 0.000002893 0.000000880 4 8 0.000000462 0.000000840 0.000000238 5 7 -0.000001908 0.000000848 0.000000979 6 7 -0.000002027 0.000001289 0.000000932 7 7 -0.000002950 0.000002189 0.000001748 8 7 0.000000615 -0.000000842 -0.000000409 9 7 0.000001268 0.000001253 0.000000153 10 6 -0.000002597 0.000002288 0.000001807 11 6 -0.000002593 0.000001105 0.000001134 12 6 -0.000001460 -0.000000256 0.000000344 13 6 -0.000000116 -0.000000054 0.000000063 14 6 0.000000631 -0.000000967 -0.000000578 15 6 0.000001807 -0.000000894 -0.000000871 16 6 0.000000370 -0.000001631 -0.000000767 17 6 0.000000156 -0.000002698 -0.000001109 18 6 0.000000463 -0.000001492 -0.000000877 19 6 0.000001213 0.000000743 0.000000040 20 6 0.000000572 -0.000000905 -0.000000481 21 6 0.000000164 -0.000001431 -0.000000640 22 6 0.000000331 -0.000000865 -0.000000443 23 6 0.000000908 0.000000227 -0.000000226 24 6 0.000001371 0.000000729 -0.000000186 25 6 0.000001292 0.000000121 -0.000000284 26 6 -0.000000014 0.000000431 0.000000110 27 6 0.000000552 0.000001448 0.000000418 28 6 0.000000510 0.000001828 0.000000664 29 6 0.000000082 0.000001218 0.000000426 30 6 -0.000000413 0.000000106 0.000000186 31 6 -0.000000575 -0.000000229 0.000000023 32 1 -0.000002786 0.000002950 0.000002010 33 1 -0.000002583 0.000000827 0.000001065 34 1 0.000000450 0.000000544 0.000000056 35 1 0.000000125 -0.000001738 -0.000000766 36 1 0.000000057 -0.000003301 -0.000001341 37 1 -0.000000269 -0.000002255 -0.000000861 38 1 0.000000039 -0.000001292 -0.000000519 39 1 0.000001855 0.000001567 0.000000129 40 1 0.000001532 0.000000566 -0.000000188 41 1 0.000000841 0.000002026 0.000000594 42 1 0.000000122 0.000001505 0.000000587 43 1 -0.000000812 -0.000000456 0.000000045 44 1 -0.000001887 -0.000000945 0.000000166 45 1 -0.000001498 -0.000000542 0.000000182 46 1 0.000002278 -0.000000196 -0.000000709 47 1 0.000002298 -0.000001629 -0.000001328 48 1 0.000001944 -0.000000627 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000035 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= -4.50D-11 DEPred=-2.50D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00163 0.00219 0.00253 0.00365 0.00628 Eigenvalues --- 0.00743 0.01000 0.01310 0.01421 0.01652 Eigenvalues --- 0.01794 0.01851 0.01924 0.02089 0.02101 Eigenvalues --- 0.02151 0.02159 0.02181 0.02193 0.02202 Eigenvalues --- 0.02205 0.02212 0.02221 0.02234 0.02241 Eigenvalues --- 0.02250 0.02267 0.02277 0.02283 0.02378 Eigenvalues --- 0.02492 0.02725 0.02843 0.03562 0.04410 Eigenvalues --- 0.04806 0.04998 0.05115 0.05524 0.05566 Eigenvalues --- 0.05670 0.05916 0.06683 0.06940 0.07663 Eigenvalues --- 0.08048 0.08463 0.08744 0.09491 0.12988 Eigenvalues --- 0.14325 0.15530 0.15870 0.15965 0.15989 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16021 0.16048 0.16348 0.17084 0.17803 Eigenvalues --- 0.18971 0.19935 0.21326 0.21856 0.22017 Eigenvalues --- 0.22619 0.22953 0.22995 0.23539 0.24060 Eigenvalues --- 0.24296 0.24649 0.24851 0.24951 0.25053 Eigenvalues --- 0.25092 0.25244 0.25850 0.26273 0.26850 Eigenvalues --- 0.28277 0.29362 0.30343 0.30470 0.31173 Eigenvalues --- 0.33274 0.34055 0.34182 0.34525 0.34579 Eigenvalues --- 0.34659 0.34807 0.34990 0.35405 0.35458 Eigenvalues --- 0.35494 0.35502 0.35543 0.35575 0.35600 Eigenvalues --- 0.35717 0.35829 0.36108 0.36365 0.37657 Eigenvalues --- 0.38991 0.39416 0.40189 0.42327 0.42577 Eigenvalues --- 0.42933 0.43959 0.45743 0.45825 0.46330 Eigenvalues --- 0.46845 0.46999 0.47158 0.47615 0.47734 Eigenvalues --- 0.48054 0.49043 0.50187 0.50636 0.52402 Eigenvalues --- 0.52922 0.53673 0.54246 0.56234 0.60054 Eigenvalues --- 0.64846 0.67948 1.30463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.54494511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63332193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 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3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000019 0.000004 NO Predicted change in Energy=-7.617948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947480 6.664921 2 9 0 -2.011507 10.803132 2.889735 3 9 0 2.350440 9.529475 -0.057387 4 8 0 1.107027 8.410680 4.442217 5 7 0 1.134166 11.170702 5.057500 6 7 0 2.182716 10.901431 5.860907 7 7 0 2.701729 12.555620 4.412706 8 7 0 -0.483062 7.355945 6.490668 9 7 0 3.712683 4.224975 12.039366 10 6 0 3.095480 11.756050 5.439312 11 6 0 1.462206 12.152992 4.199062 12 6 0 -0.086750 10.392943 5.137920 13 6 0 -0.044992 9.172810 4.182696 14 6 0 -1.330241 8.307952 4.366114 15 6 0 -1.303569 7.079370 3.446961 16 6 0 -1.463247 7.860836 5.798745 17 6 0 -2.194701 7.255950 8.035823 18 6 0 -0.875999 7.013149 7.769670 19 6 0 2.938077 4.698272 11.320499 20 6 0 0.107475 6.424445 8.696820 21 6 0 -0.142985 6.372035 10.074301 22 6 0 0.779608 5.803836 10.938406 23 6 0 1.975765 5.285756 10.427671 24 6 0 2.242396 5.340214 9.055332 25 6 0 1.310168 5.907502 8.199279 26 6 0 0.061081 9.664469 2.744107 27 6 0 1.175296 9.353177 1.965816 28 6 0 1.265843 9.842499 0.671816 29 6 0 0.286642 10.641018 0.103425 30 6 0 -0.829850 10.957614 0.870883 31 6 0 -0.920229 10.467500 2.162850 32 1 0 4.075903 11.808829 5.890951 33 1 0 0.774551 12.537131 3.457952 34 1 0 0.973780 7.975261 5.303787 35 1 0 -2.195498 8.928240 4.118763 36 1 0 -2.751216 7.051449 8.938379 37 1 0 -1.057072 6.792607 10.479349 38 1 0 0.584410 5.766394 12.004043 39 1 0 3.171380 4.937441 8.667878 40 1 0 1.505803 5.947174 7.134013 41 1 0 1.965613 8.736373 2.373617 42 1 0 0.400005 11.002647 -0.911412 43 1 0 -1.629127 11.578423 0.483682 44 1 0 -0.935020 11.038166 4.903693 45 1 0 -0.171302 10.052918 6.171592 46 1 0 -0.415640 6.478936 3.655556 47 1 0 -2.191436 6.465187 3.611189 48 1 0 -1.283106 7.386004 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828273 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660527 4.226025 4.800439 0.000000 5 N 5.455286 3.837913 5.507724 2.827902 0.000000 6 N 5.987586 5.140918 6.077549 3.061639 1.348119 7 N 7.641804 5.254070 5.409500 4.441224 2.188838 8 N 2.555509 5.214017 7.458552 2.799465 4.384264 9 N 9.343828 12.639393 13.278737 9.056834 10.180291 10 C 7.260380 5.787030 5.977159 4.017418 2.082106 11 C 6.584048 3.950081 5.078302 3.766985 1.345147 12 C 4.072485 2.987856 5.803162 2.416294 1.449832 13 C 4.022182 2.863020 4.882992 1.405468 2.479368 14 C 2.842626 2.978211 5.882763 2.440620 3.840137 15 C 3.723274 3.831199 5.624523 2.928122 5.027464 16 C 1.734123 4.173732 7.184904 2.957838 4.272144 17 C 1.716959 6.252862 9.556530 5.014859 5.939448 18 C 2.539534 6.282287 8.832024 4.117941 5.355547 19 C 8.188716 11.525862 12.375061 8.027794 9.185401 20 C 3.984517 7.575303 9.555535 4.800612 6.068418 21 C 4.696666 8.645461 10.901270 6.118739 7.058796 22 C 6.071687 9.877470 11.715604 7.007376 7.969568 23 C 6.755366 10.156785 11.317508 6.807755 8.011218 24 C 6.293535 9.271124 10.030116 5.656646 7.155796 25 C 4.977566 7.949338 9.075979 4.519146 6.132130 26 C 5.240822 2.369258 3.620463 2.355752 2.961763 27 C 6.417437 3.621010 2.346358 2.650571 3.586586 28 C 7.575748 4.072224 1.343901 4.036243 4.584287 29 C 7.801851 3.615424 2.349607 4.946974 5.053882 30 C 6.868939 2.344342 3.607701 4.795080 4.629312 31 C 5.549078 1.353476 4.062834 3.679102 3.618568 32 H 8.065725 6.861143 6.599652 4.739248 3.123405 33 H 6.731955 3.330427 4.887436 4.255222 2.134246 34 H 4.165585 4.768274 5.749171 0.974499 3.208928 35 H 2.834422 2.249352 6.202198 3.358447 4.122684 36 H 2.452827 7.156005 10.634440 6.078571 6.864813 37 H 4.417732 8.636985 11.407208 6.614261 7.305182 38 H 6.771103 10.732107 12.757654 8.027863 8.818346 39 H 7.120634 9.729111 9.893987 5.846465 7.485894 40 H 4.918529 7.346135 8.078523 3.670647 5.633406 41 H 6.582506 4.511692 2.585901 2.263261 3.717592 42 H 8.834309 4.505986 2.589168 5.989951 6.016240 43 H 7.291832 2.556634 4.508647 5.761175 5.359276 44 H 4.094774 2.295668 6.138624 3.359554 2.079124 45 H 3.531304 3.836635 6.740427 2.705885 2.048142 46 H 4.207399 4.672466 5.544631 2.582438 5.136148 47 H 3.481072 4.401209 6.593705 3.918598 5.940818 48 H 4.619238 3.528224 4.881590 3.307310 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480340 6.441851 0.000000 9 N 9.224382 11.339648 7.628584 0.000000 10 C 1.319565 1.359512 5.768209 10.032883 0.000000 11 C 2.201651 1.320671 5.661023 11.374905 2.088868 12 C 2.435518 3.602599 3.348186 10.005473 3.474980 13 C 3.281342 4.363575 2.969788 10.016409 4.256145 14 C 4.615345 5.856760 2.477451 10.048909 5.712105 15 C 5.708719 6.853057 3.164472 10.350835 6.722532 16 C 4.747856 6.427218 1.301705 8.885668 6.006986 17 C 6.097669 8.073940 2.308074 7.753215 7.414767 18 C 5.302628 7.401915 1.381215 6.860045 6.610471 19 C 8.298005 10.464769 6.488041 1.157927 9.188327 20 C 5.691435 7.916760 2.466481 5.385890 6.925716 21 C 6.608858 8.853405 3.731776 4.830893 7.807586 22 C 7.330429 9.584670 4.877064 3.508253 8.428057 23 C 7.241131 9.463496 5.082471 2.596093 8.246344 24 C 6.413661 8.592267 4.250740 3.508556 7.413926 25 C 5.582889 7.776378 2.869322 4.832106 6.708969 26 C 3.968105 4.256289 4.434197 11.372077 4.565788 27 C 4.310884 4.309630 5.216645 11.585042 4.639621 28 C 5.374818 4.839117 6.565110 12.913745 5.453281 29 C 6.067249 5.297947 7.223644 13.977484 6.132256 30 C 5.829155 5.250731 6.683881 13.809346 6.075875 31 C 4.846875 4.747703 5.348168 12.568952 5.340551 32 H 2.099626 2.152036 6.400938 9.769841 1.080737 33 H 3.229959 2.150793 6.133812 12.303057 3.150013 34 H 3.214713 4.975894 1.978542 8.181336 4.337550 35 H 5.108552 6.101403 3.321217 10.943640 6.142866 36 H 6.974015 8.972861 3.350899 7.706300 8.280132 37 H 6.979160 9.173063 4.068957 5.637104 8.202526 38 H 8.164637 10.402165 5.836391 3.487595 9.234562 39 H 6.665262 8.738633 4.893297 3.488201 7.544721 40 H 5.159813 7.246193 2.520736 5.647900 6.256366 41 H 4.110451 4.391628 4.985149 10.808870 4.448993 42 H 7.003756 6.004655 8.298737 14.987772 6.940093 43 H 6.625935 5.928614 7.431465 14.701767 6.849214 44 H 3.264236 3.971106 4.035035 10.905895 4.128823 45 H 2.521488 4.196606 2.733619 9.136795 3.756162 46 H 5.583323 6.871488 2.968426 9.613099 6.584655 47 H 6.623798 7.853590 3.464591 10.531445 7.699789 48 H 6.029628 6.830791 4.169467 11.308879 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827247 3.914047 2.551042 1.534591 0.000000 16 C 5.435059 2.956857 2.518797 1.506663 2.483360 17 C 7.216281 4.762565 4.810633 3.914174 4.677922 18 C 6.680901 4.355690 4.268617 3.669748 4.344309 19 C 10.414696 8.933260 8.936913 8.922544 9.254933 20 C 7.408196 5.334086 5.287161 4.936561 5.475490 21 C 8.397293 6.367003 6.524182 6.143350 6.765273 22 C 9.284206 7.446887 7.594048 7.342826 7.879618 23 C 9.285378 7.636675 7.628392 7.536964 7.918422 24 C 8.402737 6.804492 6.607837 6.599997 6.859472 25 C 7.418288 5.607360 5.350853 5.237086 5.548822 26 C 3.205119 2.506566 1.523981 2.531171 3.006495 27 C 3.592863 3.568770 2.536965 3.623761 3.675427 28 C 4.221184 4.698785 3.806974 4.768892 4.683823 29 C 4.521311 5.054414 4.348111 5.121330 5.137445 30 C 4.214169 4.367911 3.843128 4.414492 4.679889 31 C 3.558516 3.090516 2.553829 3.112255 3.643531 32 H 3.132467 4.460882 5.181554 6.618736 7.568329 33 H 1.081515 2.856864 3.537734 4.810495 5.840023 34 H 4.348840 2.645264 1.931026 2.509667 3.071928 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138783 5.719131 5.868590 4.950109 5.679097 37 H 8.632642 6.514201 6.807167 6.304168 7.042548 38 H 10.123087 8.306567 8.554138 8.274259 8.860701 39 H 8.657700 7.269011 6.957029 7.080262 7.202153 40 H 6.864984 5.126936 4.638961 4.612774 4.771665 41 H 3.906271 3.820706 2.739667 3.875080 3.819068 42 H 5.344951 6.099433 5.431046 6.173120 6.106528 43 H 4.867290 5.044425 4.688194 5.085134 5.397082 44 H 2.736062 1.091209 2.188958 2.810562 4.234379 45 H 3.312028 1.091442 2.178590 2.765466 4.188990 46 H 6.001384 4.198217 2.769876 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239787 2.812104 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722142 1.400446 26 C 3.861021 6.236327 5.758811 10.319628 6.777514 27 C 4.886751 7.252601 6.585459 10.596491 7.417825 28 C 6.136801 8.537810 7.935506 11.943781 8.799182 29 C 6.574815 8.974334 8.560636 12.968002 9.573819 30 C 5.854489 8.179333 7.946961 12.750337 9.092496 31 C 4.506584 6.813967 6.585661 11.490564 7.752111 32 H 6.802745 8.040501 7.144892 9.018573 7.253476 33 H 5.688127 7.593697 7.199278 11.311419 8.078097 34 H 2.489413 4.245079 3.229230 7.127267 3.829907 35 H 2.120821 4.259098 4.328715 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734905 2.724663 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879609 4.636445 2.673580 3.405809 40 H 3.776281 4.027391 2.685767 4.597590 2.150692 41 H 4.924952 7.180560 6.337323 9.864007 6.984310 42 H 7.639954 10.041078 9.638749 13.993091 10.647235 43 H 6.488287 8.720005 8.631023 13.624699 9.850630 44 H 3.342988 5.069733 4.941465 9.816850 6.063087 45 H 2.571646 3.923331 3.505803 8.053056 4.429482 46 H 2.756880 4.791195 4.174117 8.553919 5.068625 47 H 2.695087 4.494742 4.395862 9.426948 5.581244 48 H 3.437677 5.711749 5.399179 10.229331 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086656 9.048553 7.955430 6.740469 27 C 8.739142 9.657214 9.422721 8.216070 7.123688 28 C 10.121050 11.043103 10.790951 9.565959 8.494049 29 C 10.854822 11.875949 11.752533 10.585845 9.433802 30 C 10.305446 11.423957 11.461834 10.391298 9.153616 31 C 8.942483 10.082143 10.175683 9.154101 7.887124 32 H 8.053457 8.508955 8.218449 7.430884 6.913996 33 H 9.089904 10.064516 10.129282 9.234762 8.168173 34 H 5.155124 6.041666 5.872955 4.756779 3.573885 35 H 6.798193 8.069740 8.394609 7.545763 6.169697 36 H 2.924857 4.245393 5.261180 5.279977 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326873 9.130279 8.762115 7.500388 6.509259 42 H 11.934123 12.945653 12.796120 11.610061 10.478243 43 H 11.013404 12.183970 12.307552 11.286147 10.016448 44 H 7.009657 8.170430 8.489831 7.732964 6.498113 45 H 5.364778 6.456117 6.741658 6.029218 4.846725 46 H 6.425423 7.411093 7.280388 6.125310 4.893911 47 H 6.780607 7.934268 8.075955 7.110774 5.798518 48 H 7.825695 8.926540 8.915955 7.805382 6.523552 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382233 1.391322 0.000000 31 C 1.394880 2.381547 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245179 7.015535 7.070506 33 H 3.044800 3.539015 3.907040 3.884089 3.429563 34 H 3.199751 3.616810 5.002703 5.884062 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065965 36 H 7.287380 8.326589 9.605353 10.008496 9.167020 37 H 8.326574 9.166256 10.530218 11.147898 10.474805 38 H 10.060580 10.676149 12.062270 12.863721 12.365117 39 H 8.192058 8.270472 9.572235 10.686550 10.632283 40 H 5.931001 6.198415 7.549247 8.540942 8.353836 41 H 2.150783 1.082290 2.146933 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917540 4.969180 4.034984 45 H 3.457246 4.471188 5.688339 6.113773 5.417534 46 H 3.347479 3.694260 4.800380 5.516680 5.290040 47 H 4.007627 4.731028 5.656760 5.990229 5.435540 48 H 2.667862 3.178204 3.938775 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376460 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966304 4.925186 0.000000 35 H 2.796646 7.125231 4.720377 3.515220 0.000000 36 H 7.805749 8.861661 8.518147 5.285762 5.201910 37 H 9.093280 8.518411 9.254967 5.684143 6.805439 38 H 11.009696 9.277470 10.904801 7.065701 8.938836 39 H 9.467746 7.466288 9.520683 5.037351 8.088529 40 H 7.143629 6.519940 7.581272 2.783148 5.628331 41 H 3.371841 5.124934 4.127975 3.185737 4.516325 42 H 3.388286 7.773949 4.646102 6.937073 6.028471 43 H 2.134547 7.863778 3.942471 6.556776 4.534100 44 H 2.799660 5.165070 2.694382 3.631112 2.580059 45 H 4.099120 4.604425 3.798657 2.526056 3.094573 46 H 4.288522 7.319748 6.177162 2.624146 3.062930 47 H 4.442090 8.545839 6.759369 3.894073 2.514812 48 H 3.111746 7.776603 5.647114 3.725557 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304715 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753668 4.298181 4.959721 2.479204 0.000000 41 H 8.257333 8.866665 10.172197 7.450065 5.536463 42 H 11.070707 12.230983 13.937766 11.671762 9.566057 43 H 9.655801 11.097056 13.091911 11.581389 9.260975 44 H 5.955768 7.009110 8.973027 8.261383 6.070432 45 H 4.829067 5.474577 7.277559 6.600990 4.538289 46 H 5.804387 6.861048 8.438309 6.353448 4.009287 47 H 5.388507 6.968903 8.867560 7.527543 5.133049 48 H 6.710702 8.105472 9.918249 8.070898 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966489 4.506679 0.000000 45 H 4.552397 7.169193 6.066691 1.778074 0.000000 46 H 3.522748 6.479694 6.126834 4.755436 4.377612 47 H 4.896012 6.910719 6.020189 4.915413 4.848549 48 H 3.518282 5.183667 4.622093 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926342951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000034 -0.000008 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 3.89D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000118 -0.000002907 -0.000001117 2 9 -0.000001182 -0.000001250 -0.000000300 3 9 0.000000873 0.000002932 0.000001042 4 8 0.000000344 0.000001054 0.000000251 5 7 -0.000002324 0.000000418 0.000000875 6 7 -0.000002225 0.000001903 0.000001568 7 7 -0.000003087 0.000002269 0.000001859 8 7 0.000000815 -0.000000969 -0.000000802 9 7 0.000001390 0.000001137 0.000000210 10 6 -0.000002287 0.000001933 0.000001295 11 6 -0.000002319 0.000001263 0.000001026 12 6 -0.000001160 0.000000035 0.000000270 13 6 0.000000062 -0.000000425 0.000000212 14 6 0.000000504 -0.000001020 -0.000000582 15 6 0.000001726 -0.000001011 -0.000000998 16 6 0.000000226 -0.000001432 -0.000000744 17 6 0.000000077 -0.000002552 -0.000001093 18 6 0.000000332 -0.000001473 -0.000000764 19 6 0.000000777 0.000001015 -0.000000289 20 6 0.000000536 -0.000000890 -0.000000530 21 6 0.000000185 -0.000001471 -0.000000392 22 6 0.000000297 -0.000000862 -0.000000463 23 6 0.000001162 0.000000072 -0.000000018 24 6 0.000001345 0.000000757 -0.000000167 25 6 0.000001533 0.000000051 -0.000000339 26 6 0.000000118 0.000000394 0.000000089 27 6 0.000000306 0.000001506 0.000000650 28 6 0.000000833 0.000001825 0.000000251 29 6 -0.000000054 0.000001187 0.000000627 30 6 -0.000000514 0.000000113 0.000000165 31 6 -0.000000246 -0.000000332 -0.000000211 32 1 -0.000002833 0.000002917 0.000002050 33 1 -0.000002596 0.000000818 0.000001092 34 1 0.000000487 0.000000573 0.000000011 35 1 0.000000172 -0.000001852 -0.000000715 36 1 0.000000023 -0.000003315 -0.000001364 37 1 -0.000000268 -0.000002281 -0.000000853 38 1 -0.000000004 -0.000001289 -0.000000567 39 1 0.000001856 0.000001570 0.000000102 40 1 0.000001546 0.000000573 -0.000000194 41 1 0.000000880 0.000002017 0.000000650 42 1 0.000000155 0.000001497 0.000000561 43 1 -0.000000830 -0.000000468 0.000000046 44 1 -0.000001795 -0.000000991 0.000000294 45 1 -0.000001567 -0.000000618 0.000000147 46 1 0.000002293 -0.000000191 -0.000000706 47 1 0.000002369 -0.000001598 -0.000001319 48 1 0.000001950 -0.000000633 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001257 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 0.000000092 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= 1.00D-11 DEPred=-7.62D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00129 0.00206 0.00261 0.00373 0.00673 Eigenvalues --- 0.00795 0.01008 0.01318 0.01370 0.01652 Eigenvalues --- 0.01737 0.01815 0.01919 0.02098 0.02107 Eigenvalues --- 0.02151 0.02159 0.02176 0.02193 0.02202 Eigenvalues --- 0.02211 0.02212 0.02220 0.02233 0.02235 Eigenvalues --- 0.02249 0.02269 0.02276 0.02288 0.02399 Eigenvalues --- 0.02491 0.02730 0.02807 0.03598 0.04457 Eigenvalues --- 0.04860 0.04996 0.05198 0.05427 0.05553 Eigenvalues --- 0.05665 0.05907 0.06713 0.06996 0.07668 Eigenvalues --- 0.08050 0.08472 0.08750 0.09450 0.12937 Eigenvalues --- 0.14002 0.15610 0.15850 0.15971 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16011 Eigenvalues --- 0.16020 0.16062 0.16362 0.17217 0.17853 Eigenvalues --- 0.18977 0.19949 0.21528 0.21989 0.22177 Eigenvalues --- 0.22571 0.22934 0.23003 0.23575 0.24063 Eigenvalues --- 0.24477 0.24673 0.24831 0.24925 0.25042 Eigenvalues --- 0.25075 0.25277 0.25843 0.26256 0.27457 Eigenvalues --- 0.28174 0.29375 0.30262 0.30549 0.31136 Eigenvalues --- 0.33189 0.34020 0.34255 0.34526 0.34564 Eigenvalues --- 0.34667 0.34870 0.34979 0.35392 0.35467 Eigenvalues --- 0.35494 0.35496 0.35543 0.35575 0.35597 Eigenvalues --- 0.35716 0.35831 0.36103 0.36397 0.37663 Eigenvalues --- 0.39365 0.39465 0.40279 0.42346 0.42571 Eigenvalues --- 0.43031 0.43932 0.45711 0.45827 0.46388 Eigenvalues --- 0.46837 0.47025 0.47069 0.47605 0.47766 Eigenvalues --- 0.48054 0.49215 0.50119 0.50985 0.52277 Eigenvalues --- 0.53133 0.53674 0.54261 0.56345 0.60053 Eigenvalues --- 0.64834 0.68125 1.30321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.33436235D-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: 0.32672 0.67328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 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 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.155486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947508 6.664933 2 9 0 -2.011512 10.803125 2.889723 3 9 0 2.350449 9.529469 -0.057380 4 8 0 1.107030 8.410694 4.442227 5 7 0 1.134155 11.170716 5.057501 6 7 0 2.182702 10.901454 5.860914 7 7 0 2.701719 12.555631 4.412700 8 7 0 -0.483062 7.355944 6.490669 9 7 0 3.712677 4.224938 12.039350 10 6 0 3.095467 11.756069 5.439314 11 6 0 1.462197 12.152999 4.199055 12 6 0 -0.086759 10.392954 5.137919 13 6 0 -0.044992 9.172816 4.182699 14 6 0 -1.330239 8.307953 4.366117 15 6 0 -1.303558 7.079367 3.446969 16 6 0 -1.463245 7.860843 5.798749 17 6 0 -2.194693 7.255975 8.035834 18 6 0 -0.875996 7.013157 7.769675 19 6 0 2.938073 4.698244 11.320487 20 6 0 0.107476 6.424445 8.696820 21 6 0 -0.142979 6.372036 10.074302 22 6 0 0.779612 5.803828 10.938404 23 6 0 1.975763 5.285738 10.427664 24 6 0 2.242389 5.340195 9.055323 25 6 0 1.310163 5.907492 8.199274 26 6 0 0.061083 9.664469 2.744107 27 6 0 1.175301 9.353178 1.965821 28 6 0 1.265849 9.842493 0.671818 29 6 0 0.286646 10.641005 0.103421 30 6 0 -0.829849 10.957600 0.870874 31 6 0 -0.920230 10.467493 2.162843 32 1 0 4.075888 11.808853 5.890956 33 1 0 0.774544 12.537132 3.457940 34 1 0 0.973779 7.975270 5.303794 35 1 0 -2.195497 8.928236 4.118761 36 1 0 -2.751206 7.051482 8.938394 37 1 0 -1.057061 6.792615 10.479354 38 1 0 0.584417 5.766387 12.004041 39 1 0 3.171369 4.937414 8.667866 40 1 0 1.505795 5.947163 7.134008 41 1 0 1.965619 8.736378 2.373628 42 1 0 0.400012 11.002629 -0.911417 43 1 0 -1.629128 11.578404 0.483667 44 1 0 -0.935031 11.038171 4.903687 45 1 0 -0.171313 10.052931 6.171592 46 1 0 -0.415625 6.478941 3.655567 47 1 0 -2.191420 6.465178 3.611200 48 1 0 -1.283097 7.385997 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828268 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455267 3.837916 5.507728 2.827900 0.000000 6 N 5.987565 5.140921 6.077556 3.061639 1.348119 7 N 7.641785 5.254073 5.409498 4.441217 2.188838 8 N 2.555509 5.214022 7.458548 2.799465 4.384272 9 N 9.343828 12.639405 13.278727 9.056833 10.180316 10 C 7.260360 5.787033 5.977160 4.017412 2.082106 11 C 6.584031 3.950084 5.078301 3.766978 1.345147 12 C 4.072468 2.987859 5.803164 2.416293 1.449831 13 C 4.022175 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723286 3.831200 5.624520 2.928123 5.027464 16 C 1.734122 4.173734 7.184902 2.957838 4.272142 17 C 1.716959 6.252862 9.556526 5.014854 5.939435 18 C 2.539534 6.282291 8.832018 4.117938 5.355547 19 C 8.188716 11.525873 12.375051 8.027793 9.185424 20 C 3.984517 7.575310 9.555528 4.800610 6.068427 21 C 4.696666 8.645470 10.901263 6.118736 7.058803 22 C 6.071687 9.877480 11.715596 7.007373 7.969580 23 C 6.755366 10.156795 11.317499 6.807754 8.011238 24 C 6.293534 9.271133 10.030107 5.656648 7.155819 25 C 4.977566 7.949345 9.075971 4.519147 6.132149 26 C 5.240818 2.369259 3.620463 2.355752 2.961765 27 C 6.417434 3.621010 2.346358 2.650570 3.586589 28 C 7.575746 4.072224 1.343901 4.036242 4.584292 29 C 7.801849 3.615423 2.349607 4.946974 5.053886 30 C 6.868937 2.344342 3.607701 4.795080 4.629316 31 C 5.549075 1.353477 4.062833 3.679102 3.618572 32 H 8.065704 6.861146 6.599654 4.739243 3.123406 33 H 6.731940 3.330430 4.887432 4.255216 2.134246 34 H 4.165579 4.768276 5.749168 0.974498 3.208933 35 H 2.834423 2.249354 6.202198 3.358447 4.122685 36 H 2.452827 7.156004 10.634436 6.078565 6.864797 37 H 4.417732 8.636995 11.407202 6.614256 7.305183 38 H 6.771103 10.732119 12.757646 8.027859 8.818356 39 H 7.120634 9.729119 9.893977 5.846469 7.485922 40 H 4.918529 7.346139 8.078516 3.670652 5.633427 41 H 6.582502 4.511691 2.585901 2.263260 3.717594 42 H 8.834308 4.505986 2.589167 5.989950 6.016245 43 H 7.291830 2.556634 4.508647 5.761175 5.359281 44 H 4.094755 2.295672 6.138628 3.359553 2.079124 45 H 3.531282 3.836637 6.740429 2.705884 2.048142 46 H 4.207413 4.672466 5.544624 2.582437 5.136145 47 H 3.481091 4.401213 6.593703 3.918598 5.940818 48 H 4.619248 3.528224 4.881590 3.307313 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480349 6.441857 0.000000 9 N 9.224411 11.339676 7.628583 0.000000 10 C 1.319565 1.359512 5.768215 10.032913 0.000000 11 C 2.201651 1.320671 5.661030 11.374930 2.088868 12 C 2.435517 3.602599 3.348196 10.005493 3.474979 13 C 3.281343 4.363571 2.969790 10.016413 4.256143 14 C 4.615346 5.856758 2.477449 10.048906 5.712103 15 C 5.708720 6.853054 3.164462 10.350816 6.722529 16 C 4.747853 6.427215 1.301705 8.885667 6.006982 17 C 6.097653 8.073927 2.308075 7.753215 7.414752 18 C 5.302627 7.401914 1.381215 6.860045 6.610469 19 C 8.298032 10.464793 6.488041 1.157927 9.188354 20 C 5.691444 7.916768 2.466481 5.385890 6.925723 21 C 6.608862 8.853411 3.731777 4.830893 7.807590 22 C 7.330440 9.584682 4.877064 3.508253 8.428068 23 C 7.241153 9.463517 5.082470 2.596093 8.246366 24 C 6.413690 8.592290 4.250739 3.508555 7.413953 25 C 5.582913 7.776395 2.869321 4.832105 6.708989 26 C 3.968108 4.256287 4.434197 11.372079 4.565788 27 C 4.310889 4.309626 5.216642 11.585038 4.639620 28 C 5.374824 4.839115 6.565108 12.913740 5.453283 29 C 6.067255 5.297948 7.223642 13.977482 6.132259 30 C 5.829160 5.250734 6.683882 13.809349 6.075878 31 C 4.846879 4.747703 5.348171 12.568958 5.340553 32 H 2.099626 2.152036 6.400943 9.769873 1.080737 33 H 3.229959 2.150793 6.133818 12.303080 3.150014 34 H 3.214721 4.975894 1.978541 8.181337 4.337552 35 H 5.108553 6.101403 3.321218 10.943641 6.142866 36 H 6.973995 8.972844 3.350899 7.706300 8.280113 37 H 6.979156 9.173062 4.068959 5.637105 8.202522 38 H 8.164646 10.402175 5.836392 3.487596 9.234571 39 H 6.665299 8.738663 4.893295 3.488200 7.544757 40 H 5.159842 7.246212 2.520734 5.647899 6.256391 41 H 4.110455 4.391622 4.985144 10.808861 4.448991 42 H 7.003763 6.004657 8.298736 14.987769 6.940097 43 H 6.625940 5.928617 7.431467 14.701773 6.849219 44 H 3.264235 3.971108 4.035044 10.905917 4.128824 45 H 2.521487 4.196608 2.733630 9.136819 3.756163 46 H 5.583322 6.871480 2.968415 9.613076 6.584649 47 H 6.623798 7.853586 3.464577 10.531418 7.699785 48 H 6.029633 6.830790 4.169460 11.308861 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956856 2.518796 1.506663 2.483360 17 C 7.216271 4.762556 4.810628 3.914175 4.677926 18 C 6.680901 4.355693 4.268616 3.669746 4.344304 19 C 10.414719 8.933279 8.936917 8.922542 9.254916 20 C 7.408204 5.334095 5.287162 4.936560 5.475480 21 C 8.397301 6.367011 6.524183 6.143350 6.765265 22 C 9.284219 7.446899 7.594050 7.342825 7.879607 23 C 9.285397 7.636692 7.628396 7.536962 7.918407 24 C 8.402758 6.804510 6.607841 6.599994 6.859454 25 C 7.418304 5.607376 5.350857 5.237083 5.548805 26 C 3.205117 2.506567 1.523982 2.531171 3.006495 27 C 3.592860 3.568771 2.536965 3.623760 3.675426 28 C 4.221183 4.698788 3.806975 4.768892 4.683821 29 C 4.521312 5.054416 4.348111 5.121330 5.137443 30 C 4.214171 4.367914 3.843129 4.414492 4.679888 31 C 3.558517 3.090519 2.553830 3.112255 3.643531 32 H 3.132467 4.460881 5.181552 6.618734 7.568325 33 H 1.081515 2.856864 3.537731 4.810494 5.840020 34 H 4.348841 2.645269 1.931027 2.509664 3.071922 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138769 5.719119 5.868584 4.950109 5.679103 37 H 8.632644 6.514205 6.807166 6.304169 7.042545 38 H 10.123098 8.306578 8.554140 8.274258 8.860691 39 H 8.657725 7.269033 6.957035 7.080258 7.202132 40 H 6.865002 5.126954 4.638966 4.612769 4.771646 41 H 3.906266 3.820706 2.739666 3.875079 3.819066 42 H 5.344952 6.099436 5.431047 6.173120 6.106526 43 H 4.867294 5.044427 4.688195 5.085135 5.397081 44 H 2.736065 1.091209 2.188959 2.810562 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001377 4.198216 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939359 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758810 10.319629 6.777514 27 C 4.886750 7.252597 6.585456 10.596487 7.417821 28 C 6.136800 8.537807 7.935503 11.943776 8.799178 29 C 6.574814 8.974332 8.560634 12.968000 9.573818 30 C 5.854489 8.179332 7.946962 12.750340 9.092497 31 C 4.506584 6.813966 6.585663 11.490569 7.752114 32 H 6.802741 8.040484 7.144888 9.018602 7.253483 33 H 5.688125 7.593688 7.199280 11.311439 8.078106 34 H 2.489410 4.245073 3.229226 7.127268 3.829905 35 H 2.120821 4.259099 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734905 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185299 5.879610 4.636445 2.673579 3.405810 40 H 3.776280 4.027392 2.685767 4.597589 2.150692 41 H 4.924949 7.180554 6.337317 9.863999 6.984303 42 H 7.639953 10.041076 9.638747 13.993088 10.647233 43 H 6.488287 8.720004 8.631024 13.624705 9.850633 44 H 3.342987 5.069724 4.941468 9.816869 6.063097 45 H 2.571643 3.923319 3.505805 8.053078 4.429493 46 H 2.756881 4.791201 4.174112 8.553898 5.068614 47 H 2.695086 4.494748 4.395854 9.426922 5.581229 48 H 3.437677 5.711753 5.399175 10.229315 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086657 9.048554 7.955432 6.740469 27 C 8.739138 9.657209 9.422717 8.216067 7.123684 28 C 10.121046 11.043099 10.790947 9.565954 8.494045 29 C 10.854821 11.875948 11.752531 10.585843 9.433799 30 C 10.305449 11.423961 11.461837 10.391299 9.153617 31 C 8.942487 10.082148 10.175688 9.154104 7.887127 32 H 8.053459 8.508965 8.218471 7.430913 6.914017 33 H 9.089913 10.064529 10.129299 9.234781 8.168187 34 H 5.155120 6.041663 5.872956 4.756781 3.573887 35 H 6.798196 8.069742 8.394610 7.545762 6.169696 36 H 2.924856 4.245393 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326865 9.130271 8.762107 7.500381 6.509253 42 H 11.934122 12.945652 12.796117 11.610058 10.478240 43 H 11.013409 12.183976 12.307557 11.286150 10.016450 44 H 7.009666 8.170444 8.489849 7.732982 6.498128 45 H 5.364787 6.456131 6.741678 6.029241 4.846745 46 H 6.425413 7.411079 7.280369 6.125288 4.893892 47 H 6.780596 7.934251 8.075932 7.110748 5.798494 48 H 7.825688 8.926531 8.915941 7.805365 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245182 7.015539 7.070510 33 H 3.044796 3.539010 3.907037 3.884088 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287376 8.326585 9.605350 10.008494 9.167019 37 H 8.326574 9.166252 10.530215 11.147899 10.474809 38 H 10.060581 10.676145 12.062266 12.863721 12.365122 39 H 8.192060 8.270469 9.572230 10.686547 10.632284 40 H 5.931002 6.198412 7.549243 8.540938 8.353835 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034989 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347476 3.694255 4.800374 5.516675 5.290036 47 H 4.007628 4.731027 5.656760 5.990229 5.435542 48 H 2.667863 3.178205 3.938775 4.281111 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966306 4.925186 0.000000 35 H 2.796647 7.125230 4.720378 3.515218 0.000000 36 H 7.805747 8.861639 8.518136 5.285755 5.201911 37 H 9.093284 8.518404 9.254972 5.684137 6.805444 38 H 11.009702 9.277476 10.904814 7.065698 8.938840 39 H 9.467749 7.466328 9.520704 5.037356 8.088527 40 H 7.143631 6.519966 7.581286 2.783154 5.628328 41 H 3.371841 5.124932 4.127968 3.185734 4.516324 42 H 3.388286 7.773954 4.646102 6.937071 6.028471 43 H 2.134547 7.863783 3.942474 6.556776 4.534100 44 H 2.799665 5.165071 2.694386 3.631116 2.580060 45 H 4.099122 4.604425 3.798659 2.526060 3.094572 46 H 4.288519 7.319741 6.177155 2.624137 3.062930 47 H 4.442092 8.545835 6.759368 3.894064 2.514814 48 H 3.111746 7.776604 5.647112 3.725554 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959722 2.479204 0.000000 41 H 8.257327 8.866657 10.172188 7.450060 5.536459 42 H 11.070705 12.230984 13.937765 11.671758 9.566053 43 H 9.655800 11.097062 13.091918 11.581391 9.260974 44 H 5.955756 7.009116 8.973040 8.261404 6.070447 45 H 4.829051 5.474580 7.277572 6.601016 4.538311 46 H 5.804395 6.861043 8.438296 6.353422 4.009264 47 H 5.388516 6.968898 8.867546 7.527513 5.133022 48 H 6.710708 8.105470 9.918240 8.070878 5.680704 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522742 6.479688 6.126831 4.755436 4.377611 47 H 4.896009 6.910719 6.020191 4.915415 4.848547 48 H 3.518283 5.183666 4.622092 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925757404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000022 0.000007 -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 3.55D-15 for 2013. 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 3.55D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3413 125. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000027 -0.000002983 -0.000001249 2 9 -0.000000944 -0.000001327 -0.000000268 3 9 0.000001045 0.000002889 0.000000891 4 8 0.000000444 0.000000839 0.000000197 5 7 -0.000001901 0.000000707 0.000000864 6 7 -0.000002100 0.000001418 0.000001132 7 7 -0.000002867 0.000002176 0.000001676 8 7 0.000000621 -0.000000872 -0.000000466 9 7 0.000001301 0.000001257 0.000000179 10 6 -0.000002648 0.000002208 0.000001697 11 6 -0.000002593 0.000001248 0.000001266 12 6 -0.000001455 -0.000000272 0.000000278 13 6 -0.000000103 -0.000000002 0.000000015 14 6 0.000000529 -0.000001105 -0.000000629 15 6 0.000001864 -0.000000860 -0.000000874 16 6 0.000000464 -0.000001520 -0.000000756 17 6 0.000000163 -0.000002665 -0.000001149 18 6 0.000000484 -0.000001504 -0.000000783 19 6 0.000001110 0.000000768 -0.000000040 20 6 0.000000606 -0.000000927 -0.000000557 21 6 0.000000179 -0.000001443 -0.000000680 22 6 0.000000395 -0.000000904 -0.000000456 23 6 0.000000969 0.000000206 -0.000000191 24 6 0.000001407 0.000000725 -0.000000060 25 6 0.000001173 0.000000187 -0.000000265 26 6 -0.000000039 0.000000395 0.000000181 27 6 0.000000517 0.000001478 0.000000434 28 6 0.000000516 0.000001844 0.000000655 29 6 0.000000080 0.000001185 0.000000469 30 6 -0.000000414 0.000000111 0.000000144 31 6 -0.000000530 -0.000000263 0.000000072 32 1 -0.000002808 0.000002937 0.000001988 33 1 -0.000002595 0.000000817 0.000001060 34 1 0.000000483 0.000000552 0.000000113 35 1 0.000000120 -0.000001736 -0.000000761 36 1 0.000000028 -0.000003302 -0.000001375 37 1 -0.000000279 -0.000002290 -0.000000862 38 1 0.000000038 -0.000001297 -0.000000546 39 1 0.000001836 0.000001587 0.000000135 40 1 0.000001532 0.000000575 -0.000000193 41 1 0.000000860 0.000002018 0.000000591 42 1 0.000000122 0.000001511 0.000000589 43 1 -0.000000804 -0.000000451 0.000000039 44 1 -0.000001853 -0.000000900 0.000000147 45 1 -0.000001473 -0.000000579 0.000000180 46 1 0.000002264 -0.000000203 -0.000000715 47 1 0.000002284 -0.000001624 -0.000001315 48 1 0.000001946 -0.000000606 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001251 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 0.000000031 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= 1.73D-11 DEPred=-2.16D-11 R=-8.02D-01 Trust test=-8.02D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00166 0.00256 0.00361 0.00646 Eigenvalues --- 0.00748 0.01003 0.01316 0.01471 0.01653 Eigenvalues --- 0.01782 0.01848 0.01928 0.02093 0.02101 Eigenvalues --- 0.02151 0.02159 0.02190 0.02193 0.02203 Eigenvalues --- 0.02206 0.02212 0.02220 0.02234 0.02242 Eigenvalues --- 0.02250 0.02268 0.02281 0.02284 0.02392 Eigenvalues --- 0.02492 0.02720 0.02907 0.03568 0.04430 Eigenvalues --- 0.04806 0.05023 0.05130 0.05506 0.05572 Eigenvalues --- 0.05670 0.05925 0.06693 0.06940 0.07659 Eigenvalues --- 0.08293 0.08558 0.08755 0.09519 0.13062 Eigenvalues --- 0.14387 0.15573 0.15866 0.15967 0.15990 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16019 0.16056 0.16366 0.17159 0.17886 Eigenvalues --- 0.19002 0.19887 0.21604 0.21992 0.22023 Eigenvalues --- 0.22636 0.22964 0.22995 0.23565 0.24137 Eigenvalues --- 0.24395 0.24656 0.24853 0.24967 0.25065 Eigenvalues --- 0.25089 0.25277 0.25863 0.26294 0.27069 Eigenvalues --- 0.28237 0.29383 0.30329 0.30521 0.31228 Eigenvalues --- 0.33290 0.34143 0.34347 0.34536 0.34591 Eigenvalues --- 0.34661 0.34848 0.34999 0.35402 0.35473 Eigenvalues --- 0.35494 0.35505 0.35545 0.35582 0.35599 Eigenvalues --- 0.35727 0.35838 0.36112 0.36475 0.37767 Eigenvalues --- 0.39000 0.39458 0.40323 0.42376 0.42592 Eigenvalues --- 0.42997 0.43980 0.45744 0.45829 0.46426 Eigenvalues --- 0.46838 0.47005 0.47175 0.47631 0.47866 Eigenvalues --- 0.48064 0.49241 0.50157 0.50798 0.52522 Eigenvalues --- 0.52942 0.53693 0.54269 0.56238 0.60053 Eigenvalues --- 0.64886 0.67899 1.30601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.61666796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63201 0.36799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 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0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.13746 0.00000 -0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000019 0.000004 NO Predicted change in Energy=-5.843093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947505 6.664934 2 9 0 -2.011511 10.803129 2.889725 3 9 0 2.350441 9.529461 -0.057385 4 8 0 1.107026 8.410690 4.442224 5 7 0 1.134163 11.170710 5.057500 6 7 0 2.182705 10.901446 5.860919 7 7 0 2.701737 12.555613 4.412700 8 7 0 -0.483063 7.355949 6.490671 9 7 0 3.712683 4.224952 12.039352 10 6 0 3.095476 11.756054 5.439320 11 6 0 1.462214 12.152988 4.199051 12 6 0 -0.086755 10.392955 5.137917 13 6 0 -0.044994 9.172817 4.182698 14 6 0 -1.330243 8.307957 4.366118 15 6 0 -1.303568 7.079372 3.446969 16 6 0 -1.463248 7.860846 5.798751 17 6 0 -2.194696 7.255971 8.035833 18 6 0 -0.875998 7.013158 7.769675 19 6 0 2.938077 4.698255 11.320488 20 6 0 0.107476 6.424448 8.696821 21 6 0 -0.142994 6.372007 10.074299 22 6 0 0.779599 5.803802 10.938401 23 6 0 1.975766 5.285746 10.427665 24 6 0 2.242407 5.340234 9.055329 25 6 0 1.310179 5.907527 8.199279 26 6 0 0.061080 9.664468 2.744106 27 6 0 1.175296 9.353173 1.965818 28 6 0 1.265843 9.842488 0.671815 29 6 0 0.286641 10.641003 0.103420 30 6 0 -0.829851 10.957601 0.870874 31 6 0 -0.920231 10.467494 2.162843 32 1 0 4.075896 11.808834 5.890965 33 1 0 0.774567 12.537121 3.457932 34 1 0 0.973776 7.975270 5.303793 35 1 0 -2.195500 8.928243 4.118765 36 1 0 -2.751209 7.051477 8.938392 37 1 0 -1.057089 6.792558 10.479349 38 1 0 0.584391 5.766337 12.004035 39 1 0 3.171399 4.937480 8.667874 40 1 0 1.505822 5.947222 7.134016 41 1 0 1.965613 8.736372 2.373624 42 1 0 0.400006 11.002627 -0.911419 43 1 0 -1.629129 11.578407 0.483669 44 1 0 -0.935024 11.038177 4.903684 45 1 0 -0.171312 10.052933 6.171590 46 1 0 -0.415636 6.478942 3.655565 47 1 0 -2.191432 6.465186 3.611201 48 1 0 -1.283108 7.386002 2.398796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828272 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660523 4.226025 4.800438 0.000000 5 N 5.455275 3.837920 5.507728 2.827898 0.000000 6 N 5.987568 5.140925 6.077565 3.061641 1.348119 7 N 7.641793 5.254081 5.409497 4.441212 2.188838 8 N 2.555509 5.214021 7.458548 2.799464 4.384267 9 N 9.343829 12.639402 13.278726 9.056832 10.180303 10 C 7.260364 5.787039 5.977169 4.017411 2.082106 11 C 6.584041 3.950091 5.078296 3.766973 1.345147 12 C 4.072476 2.987858 5.803163 2.416293 1.449831 13 C 4.022178 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882762 2.440620 3.840137 15 C 3.723281 3.831197 5.624519 2.928123 5.027463 16 C 1.734123 4.173733 7.184902 2.957837 4.272141 17 C 1.716959 6.252865 9.556527 5.014855 5.939440 18 C 2.539534 6.282291 8.832019 4.117938 5.355547 19 C 8.188717 11.525870 12.375050 8.027792 9.185413 20 C 3.984518 7.575310 9.555528 4.800610 6.068423 21 C 4.696665 8.645479 10.901273 6.118746 7.058821 22 C 6.071687 9.877487 11.715604 7.007381 7.969593 23 C 6.755367 10.156793 11.317499 6.807753 8.011228 24 C 6.293536 9.271122 10.030097 5.656636 7.155787 25 C 4.977568 7.949334 9.075960 4.519133 6.132116 26 C 5.240820 2.369259 3.620463 2.355752 2.961767 27 C 6.417435 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036243 4.584293 29 C 7.801851 3.615424 2.349607 4.946974 5.053889 30 C 6.868939 2.344342 3.607701 4.795079 4.629319 31 C 5.549077 1.353477 4.062834 3.679102 3.618575 32 H 8.065706 6.861152 6.599667 4.739243 3.123405 33 H 6.731953 3.330438 4.887417 4.255207 2.134246 34 H 4.165579 4.768275 5.749169 0.974498 3.208928 35 H 2.834423 2.249353 6.202199 3.358447 4.122686 36 H 2.452826 7.156006 10.634437 6.078566 6.864803 37 H 4.417730 8.637013 11.407220 6.614274 7.305221 38 H 6.771102 10.732131 12.757660 8.027872 8.818381 39 H 7.120636 9.729101 9.893959 5.846448 7.485873 40 H 4.918532 7.346119 8.078494 3.670621 5.633371 41 H 6.582503 4.511691 2.585901 2.263260 3.717593 42 H 8.834309 4.505986 2.589167 5.989951 6.016247 43 H 7.291833 2.556634 4.508647 5.761175 5.359284 44 H 4.094769 2.295671 6.138624 3.359553 2.079124 45 H 3.531289 3.836635 6.740429 2.705885 2.048142 46 H 4.207407 4.672464 5.544623 2.582438 5.136145 47 H 3.481083 4.401210 6.593703 3.918598 5.940817 48 H 4.619244 3.528220 4.881589 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480341 6.441850 0.000000 9 N 9.224394 11.339654 7.628584 0.000000 10 C 1.319565 1.359512 5.768207 10.032889 0.000000 11 C 2.201651 1.320671 5.661025 11.374914 2.088868 12 C 2.435517 3.602599 3.348195 10.005488 3.474979 13 C 3.281345 4.363570 2.969790 10.016412 4.256145 14 C 4.615346 5.856758 2.477450 10.048908 5.712103 15 C 5.708722 6.853052 3.164466 10.350822 6.722530 16 C 4.747850 6.427213 1.301705 8.885667 6.006979 17 C 6.097653 8.073931 2.308074 7.753216 7.414752 18 C 5.302622 7.401911 1.381215 6.860045 6.610463 19 C 8.298016 10.464773 6.488041 1.157927 9.188332 20 C 5.691435 7.916759 2.466481 5.385890 6.925712 21 C 6.608878 8.853428 3.731780 4.830892 7.807604 22 C 7.330450 9.584693 4.877067 3.508253 8.428077 23 C 7.241139 9.463499 5.082471 2.596092 8.246347 24 C 6.413650 8.592246 4.250737 3.508555 7.413906 25 C 5.582872 7.776353 2.869318 4.832105 6.708944 26 C 3.968114 4.256289 4.434197 11.372077 4.565793 27 C 4.310897 4.309626 5.216642 11.585036 4.639627 28 C 5.374833 4.839117 6.565108 12.913738 5.453292 29 C 6.067264 5.297954 7.223642 13.977480 6.132269 30 C 5.829167 5.250742 6.683882 13.809347 6.075888 31 C 4.846885 4.747710 5.348170 12.568956 5.340561 32 H 2.099626 2.152036 6.400933 9.769844 1.080737 33 H 3.229959 2.150793 6.133815 12.303067 3.150014 34 H 3.214717 4.975886 1.978540 8.181336 4.337546 35 H 5.108553 6.101406 3.321218 10.943641 6.142867 36 H 6.973995 8.972850 3.350899 7.706303 8.280114 37 H 6.979192 9.173103 4.068964 5.637104 8.202560 38 H 8.164669 10.402201 5.836395 3.487595 9.234595 39 H 6.665239 8.738596 4.893292 3.488201 7.544686 40 H 5.159775 7.246144 2.520728 5.647899 6.256318 41 H 4.110463 4.391619 4.985144 10.808860 4.448995 42 H 7.003772 6.004663 8.298736 14.987767 6.940108 43 H 6.625947 5.928627 7.431467 14.701771 6.849229 44 H 3.264234 3.971109 4.035046 10.905914 4.128824 45 H 2.521484 4.196607 2.733628 9.136816 3.756161 46 H 5.583324 6.871478 2.968419 9.613083 6.584649 47 H 6.623798 7.853586 3.464582 10.531426 7.699785 48 H 6.029635 6.830789 4.169462 11.308867 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435057 2.956857 2.518796 1.506663 2.483360 17 C 7.216277 4.762562 4.810630 3.914174 4.677924 18 C 6.680901 4.355695 4.268618 3.669747 4.344305 19 C 10.414705 8.933275 8.936916 8.922543 9.254922 20 C 7.408200 5.334095 5.287162 4.936560 5.475483 21 C 8.397319 6.367029 6.524193 6.143353 6.765264 22 C 9.284232 7.446913 7.594059 7.342828 7.879607 23 C 9.285386 7.636689 7.628395 7.536963 7.918412 24 C 8.402723 6.804491 6.607830 6.599992 6.859463 25 C 7.418269 5.607354 5.350844 5.237081 5.548815 26 C 3.205117 2.506567 1.523982 2.531170 3.006493 27 C 3.592856 3.568771 2.536965 3.623761 3.675425 28 C 4.221180 4.698787 3.806975 4.768892 4.683820 29 C 4.521313 5.054415 4.348111 5.121330 5.137442 30 C 4.214175 4.367913 3.843128 4.414492 4.679887 31 C 3.558522 3.090518 2.553829 3.112255 3.643529 32 H 3.132467 4.460881 5.181554 6.618734 7.568327 33 H 1.081515 2.856864 3.537727 4.810494 5.840016 34 H 4.348833 2.645267 1.931026 2.509665 3.071925 35 H 4.876915 2.762401 2.165313 1.092981 2.159902 36 H 8.138777 5.719126 5.868586 4.950109 5.679099 37 H 8.632684 6.514238 6.807186 6.304176 7.042541 38 H 10.123125 8.306600 8.554153 8.274263 8.860690 39 H 8.657670 7.269001 6.957016 7.080255 7.202144 40 H 6.864943 5.126914 4.638940 4.612764 4.771661 41 H 3.906259 3.820706 2.739667 3.875079 3.819066 42 H 5.344953 6.099435 5.431046 6.173120 6.106525 43 H 4.867300 5.044427 4.688195 5.085134 5.397079 44 H 2.736067 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188989 46 H 6.001374 4.198217 2.769874 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169643 1.092016 48 H 5.788079 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939362 3.765106 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722142 1.400446 26 C 3.861020 6.236326 5.758811 10.319628 6.777514 27 C 4.886750 7.252598 6.585456 10.596486 7.417821 28 C 6.136800 8.537808 7.935504 11.943775 8.799178 29 C 6.574814 8.974333 8.560635 12.967999 9.573818 30 C 5.854489 8.179334 7.946963 12.750339 9.092497 31 C 4.506584 6.813967 6.585663 11.490567 7.752114 32 H 6.802736 8.040482 7.144880 9.018575 7.253469 33 H 5.688127 7.593698 7.199282 11.311427 8.078103 34 H 2.489409 4.245073 3.229226 7.127267 3.829904 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601517 2.936597 37 H 4.818112 2.734899 2.724663 4.588570 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185297 5.879614 4.636445 2.673580 3.405810 40 H 3.776277 4.027398 2.685768 4.597589 2.150692 41 H 4.924949 7.180555 6.337317 9.863998 6.984303 42 H 7.639953 10.041077 9.638747 13.993087 10.647233 43 H 6.488287 8.720006 8.631025 13.624703 9.850633 44 H 3.342992 5.069735 4.941474 9.816868 6.063101 45 H 2.571644 3.923325 3.505808 8.053076 4.429494 46 H 2.756881 4.791198 4.174113 8.553905 5.068617 47 H 2.695087 4.494743 4.395855 9.426930 5.581233 48 H 3.437677 5.711750 5.399176 10.229320 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038263 9.086665 9.048553 7.955421 6.740458 27 C 8.739148 9.657218 9.422716 8.216056 7.123672 28 C 10.121056 11.043107 10.790946 9.565944 8.494034 29 C 10.854831 11.875956 11.752530 10.585832 9.433788 30 C 10.305458 11.423969 11.461836 10.391289 9.153606 31 C 8.942497 10.082156 10.175687 9.154094 7.887115 32 H 8.053472 8.508971 8.218448 7.430860 6.913966 33 H 9.089932 10.064543 10.129290 9.234749 8.168156 34 H 5.155129 6.041671 5.872955 4.756770 3.573873 35 H 6.798199 8.069745 8.394610 7.545760 6.169693 36 H 2.924851 4.245390 5.261182 5.279984 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130280 8.762107 7.500370 6.509241 42 H 11.934132 12.945660 12.796116 11.610047 10.478229 43 H 11.013419 12.183984 12.307556 11.286140 10.016440 44 H 7.009687 8.170460 8.489849 7.732966 6.498111 45 H 5.364807 6.456147 6.741676 6.029222 4.846723 46 H 6.425412 7.411080 7.280375 6.125300 4.893904 47 H 6.780591 7.934249 8.075939 7.110764 5.798510 48 H 7.825688 8.926532 8.915945 7.805373 6.523545 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463564 6.245194 7.015552 7.070521 33 H 3.044790 3.538998 3.907025 3.884081 3.429563 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742967 4.022190 4.969729 5.021710 4.065967 36 H 7.287377 8.326586 9.605350 10.008495 9.167020 37 H 8.326593 9.166270 10.530234 11.147917 10.474827 38 H 10.060595 10.676158 12.062280 12.863735 12.365135 39 H 8.192041 8.270450 9.572211 10.686529 10.632266 40 H 5.930979 6.198389 7.549221 8.540917 8.353814 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917541 4.969181 4.034986 45 H 3.457247 4.471189 5.688341 6.113774 5.417535 46 H 3.347475 3.694254 4.800373 5.516673 5.290034 47 H 4.007626 4.731027 5.656759 5.990228 5.435539 48 H 2.667862 3.178204 3.938774 4.281109 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966300 4.925177 0.000000 35 H 2.796647 7.125231 4.720381 3.515218 0.000000 36 H 7.805749 8.861638 8.518147 5.285756 5.201910 37 H 9.093303 8.518441 9.255013 5.684154 6.805451 38 H 11.009715 9.277500 10.904841 7.065709 8.938844 39 H 9.467731 7.466248 9.520654 5.037337 8.088523 40 H 7.143609 6.519889 7.581233 2.783122 5.628322 41 H 3.371841 5.124940 4.127954 3.185735 4.516325 42 H 3.388286 7.773968 4.646095 6.937072 6.028472 43 H 2.134547 7.863795 3.942477 6.556776 4.534101 44 H 2.799662 5.165071 2.694389 3.631116 2.580062 45 H 4.099121 4.604423 3.798660 2.526060 3.094569 46 H 4.288518 7.319743 6.177149 2.624142 3.062930 47 H 4.442090 8.545835 6.759366 3.894067 2.514813 48 H 3.111743 7.776607 5.647107 3.725556 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294399 4.960128 4.302276 0.000000 40 H 4.753680 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866675 10.172202 7.450040 5.536434 42 H 11.070706 12.231002 13.937779 11.671739 9.566032 43 H 9.655802 11.097081 13.091932 11.581374 9.260955 44 H 5.955768 7.009152 8.973065 8.261377 6.070414 45 H 4.829058 5.474617 7.277596 6.600986 4.538271 46 H 5.804391 6.861038 8.438294 6.353438 4.009283 47 H 5.388511 6.968885 8.867538 7.527535 5.133050 48 H 6.710704 8.105467 9.918240 8.070889 5.680716 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966490 4.506681 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522742 6.479687 6.126829 4.755438 4.377612 47 H 4.896009 6.910718 6.020189 4.915416 4.848547 48 H 3.518283 5.183664 4.622089 4.442298 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927261209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000014 -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 5.33D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1396 190. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2432 94. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000185 -0.000002973 -0.000001246 2 9 -0.000001068 -0.000001284 -0.000000266 3 9 0.000001025 0.000002898 0.000000909 4 8 0.000000461 0.000000880 0.000000233 5 7 -0.000002325 0.000000899 0.000000879 6 7 -0.000001868 0.000001278 0.000001177 7 7 -0.000003096 0.000002161 0.000001887 8 7 0.000000701 -0.000000847 -0.000000578 9 7 0.000001242 0.000001249 0.000000124 10 6 -0.000002486 0.000002325 0.000001562 11 6 -0.000002394 0.000001121 0.000001038 12 6 -0.000001390 -0.000000302 0.000000269 13 6 -0.000000094 -0.000000082 0.000000085 14 6 0.000000646 -0.000000988 -0.000000531 15 6 0.000001774 -0.000000933 -0.000000889 16 6 0.000000180 -0.000001551 -0.000000824 17 6 0.000000127 -0.000002657 -0.000001144 18 6 0.000000358 -0.000001522 -0.000000646 19 6 0.000001358 0.000000672 0.000000168 20 6 0.000000600 -0.000000918 -0.000000471 21 6 0.000000202 -0.000001394 -0.000000657 22 6 0.000000226 -0.000000775 -0.000000435 23 6 0.000000853 0.000000242 -0.000000173 24 6 0.000001336 0.000000735 -0.000000377 25 6 0.000001281 0.000000082 -0.000000292 26 6 0.000000031 0.000000430 0.000000121 27 6 0.000000465 0.000001458 0.000000533 28 6 0.000000539 0.000001862 0.000000550 29 6 0.000000062 0.000001200 0.000000476 30 6 -0.000000443 0.000000096 0.000000194 31 6 -0.000000360 -0.000000270 -0.000000096 32 1 -0.000002818 0.000002922 0.000002026 33 1 -0.000002574 0.000000829 0.000001117 34 1 0.000000499 0.000000561 0.000000048 35 1 0.000000133 -0.000001769 -0.000000737 36 1 0.000000064 -0.000003317 -0.000001365 37 1 -0.000000244 -0.000002229 -0.000000857 38 1 0.000000069 -0.000001261 -0.000000518 39 1 0.000001864 0.000001511 0.000000135 40 1 0.000001519 0.000000531 -0.000000198 41 1 0.000000856 0.000002029 0.000000609 42 1 0.000000133 0.000001503 0.000000593 43 1 -0.000000821 -0.000000458 0.000000047 44 1 -0.000001837 -0.000000930 0.000000182 45 1 -0.000001507 -0.000000567 0.000000197 46 1 0.000002273 -0.000000185 -0.000000720 47 1 0.000002311 -0.000001627 -0.000001324 48 1 0.000001953 -0.000000638 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 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 0.000000291 RMS 0.000000071 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= 1.36D-12 DEPred=-5.84D-12 R=-2.33D-01 Trust test=-2.33D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00228 0.00309 0.00366 0.00596 Eigenvalues --- 0.00733 0.01000 0.01319 0.01374 0.01646 Eigenvalues --- 0.01764 0.01820 0.01916 0.02092 0.02101 Eigenvalues --- 0.02151 0.02159 0.02179 0.02193 0.02202 Eigenvalues --- 0.02204 0.02212 0.02219 0.02234 0.02237 Eigenvalues --- 0.02253 0.02267 0.02277 0.02284 0.02370 Eigenvalues --- 0.02489 0.02728 0.02859 0.03524 0.04454 Eigenvalues --- 0.04825 0.04975 0.05125 0.05476 0.05554 Eigenvalues --- 0.05665 0.05914 0.06699 0.06937 0.07690 Eigenvalues --- 0.07831 0.08472 0.08739 0.09439 0.12937 Eigenvalues --- 0.13906 0.15583 0.15851 0.15971 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16018 0.16029 0.16374 0.17185 0.17899 Eigenvalues --- 0.19019 0.19864 0.21610 0.21978 0.22096 Eigenvalues --- 0.22602 0.22952 0.23004 0.23572 0.24094 Eigenvalues --- 0.24524 0.24646 0.24854 0.24941 0.25021 Eigenvalues --- 0.25105 0.25264 0.25811 0.26301 0.27268 Eigenvalues --- 0.28290 0.29365 0.30207 0.30525 0.31053 Eigenvalues --- 0.33192 0.34058 0.34200 0.34535 0.34559 Eigenvalues --- 0.34660 0.34873 0.34976 0.35392 0.35465 Eigenvalues --- 0.35492 0.35501 0.35542 0.35579 0.35587 Eigenvalues --- 0.35725 0.35838 0.36096 0.36387 0.37399 Eigenvalues --- 0.39014 0.39456 0.40161 0.42373 0.42594 Eigenvalues --- 0.43036 0.43970 0.45696 0.45826 0.46440 Eigenvalues --- 0.46840 0.46960 0.47126 0.47598 0.47772 Eigenvalues --- 0.48055 0.49265 0.50082 0.50356 0.52265 Eigenvalues --- 0.53143 0.53682 0.54288 0.56423 0.60037 Eigenvalues --- 0.64811 0.67977 1.30272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.15253526D-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= 1.45302182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84153 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11155 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25557 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 -0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00001 0.00001 -3.11259 D5 1.23695 -0.00000 0.00000 0.00001 0.00001 1.23696 D6 -0.88286 0.00000 0.00000 0.00001 0.00001 -0.88285 D7 -2.98105 -0.00000 0.00000 0.00001 0.00001 -2.98104 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00001 0.00001 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14034 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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 0.000063 0.000004 NO Predicted change in Energy=-5.726601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963030 7.947529 6.664936 2 9 0 -2.011511 10.803113 2.889724 3 9 0 2.350460 9.529488 -0.057376 4 8 0 1.107040 8.410698 4.442229 5 7 0 1.134140 11.170727 5.057496 6 7 0 2.182698 10.901474 5.860898 7 7 0 2.701673 12.555681 4.412704 8 7 0 -0.483057 7.355929 6.490665 9 7 0 3.712657 4.224897 12.039348 10 6 0 3.095444 11.756113 5.439305 11 6 0 1.462157 12.153029 4.199062 12 6 0 -0.086763 10.392950 5.137919 13 6 0 -0.044985 9.172814 4.182699 14 6 0 -1.330226 8.307941 4.366112 15 6 0 -1.303528 7.079351 3.446969 16 6 0 -1.463237 7.860836 5.798745 17 6 0 -2.194683 7.255996 8.035839 18 6 0 -0.875991 7.013159 7.769675 19 6 0 2.938057 4.698212 11.320487 20 6 0 0.107477 6.424439 8.696821 21 6 0 -0.142948 6.372096 10.074310 22 6 0 0.779638 5.803880 10.938412 23 6 0 1.975752 5.285714 10.427664 24 6 0 2.242348 5.340105 9.055314 25 6 0 1.310128 5.907411 8.199265 26 6 0 0.061089 9.664469 2.744109 27 6 0 1.175310 9.353186 1.965824 28 6 0 1.265857 9.842504 0.671822 29 6 0 0.286650 10.641011 0.103424 30 6 0 -0.829848 10.957598 0.870877 31 6 0 -0.920227 10.467488 2.162845 32 1 0 4.075868 11.808910 5.890940 33 1 0 0.774493 12.537157 3.457956 34 1 0 0.973788 7.975269 5.303793 35 1 0 -2.195489 8.928215 4.118747 36 1 0 -2.751193 7.051515 8.938402 37 1 0 -1.057000 6.792736 10.479367 38 1 0 0.584468 5.766490 12.004055 39 1 0 3.171300 4.937267 8.667851 40 1 0 1.505734 5.947033 7.133993 41 1 0 1.965632 8.736391 2.373631 42 1 0 0.400014 11.002637 -0.911414 43 1 0 -1.629130 11.578397 0.483670 44 1 0 -0.935043 11.038158 4.903689 45 1 0 -0.171310 10.052927 6.171593 46 1 0 -0.415594 6.478931 3.655580 47 1 0 -2.191389 6.465159 3.611192 48 1 0 -1.283055 7.385977 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828247 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660517 4.226025 4.800440 0.000000 5 N 5.455243 3.837903 5.507723 2.827905 0.000000 6 N 5.987553 5.140909 6.077537 3.061638 1.348119 7 N 7.641758 5.254053 5.409510 4.441239 2.188838 8 N 2.555509 5.214022 7.458553 2.799471 4.384288 9 N 9.343827 12.639409 13.278743 9.056842 10.180352 10 C 7.260343 5.787017 5.977153 4.017426 2.082106 11 C 6.583999 3.950065 5.078317 3.766998 1.345147 12 C 4.072440 2.987854 5.803164 2.416293 1.449832 13 C 4.022164 2.863020 4.882992 1.405468 2.479368 14 C 2.842628 2.978213 5.882761 2.440619 3.840138 15 C 3.723303 3.831209 5.624520 2.928116 5.027462 16 C 1.734122 4.173727 7.184904 2.957839 4.272142 17 C 1.716959 6.252846 9.556527 5.014852 5.939420 18 C 2.539533 6.282283 8.832022 4.117939 5.355550 19 C 8.188715 11.525876 12.375066 8.027802 9.185457 20 C 3.984516 7.575307 9.555536 4.800615 6.068441 21 C 4.696667 8.645445 10.901251 6.118718 7.058770 22 C 6.071688 9.877461 11.715588 7.007360 7.969561 23 C 6.755365 10.156796 11.317512 6.807761 8.011266 24 C 6.293531 9.271153 10.030141 5.656679 7.155895 25 C 4.977562 7.949366 9.076004 4.519183 6.132225 26 C 5.240807 2.369259 3.620463 2.355752 2.961759 27 C 6.417428 3.621010 2.346358 2.650571 3.586585 28 C 7.575740 4.072224 1.343901 4.036244 4.584285 29 C 7.801839 3.615424 2.349606 4.946975 5.053876 30 C 6.868923 2.344342 3.607701 4.795080 4.629304 31 C 5.549059 1.353477 4.062833 3.679102 3.618560 32 H 8.065693 6.861130 6.599640 4.739255 3.123406 33 H 6.731900 3.330408 4.887463 4.255237 2.134246 34 H 4.165575 4.768275 5.749170 0.974498 3.208945 35 H 2.834421 2.249353 6.202191 3.358446 4.122686 36 H 2.452829 7.155985 10.634436 6.078562 6.864777 37 H 4.417735 8.636949 11.407171 6.614220 7.305107 38 H 6.771106 10.732088 12.757625 8.027835 8.818311 39 H 7.120629 9.729154 9.894031 5.846518 7.486035 40 H 4.918521 7.346179 8.078572 3.670721 5.633552 41 H 6.582500 4.511692 2.585902 2.263262 3.717594 42 H 8.834298 4.505986 2.589167 5.989952 6.016235 43 H 7.291813 2.556634 4.508647 5.761175 5.359267 44 H 4.094717 2.295666 6.138630 3.359553 2.079123 45 H 3.531258 3.836637 6.740427 2.705881 2.048143 46 H 4.207426 4.672477 5.544637 2.582433 5.136147 47 H 3.481121 4.401218 6.593701 3.918594 5.940818 48 H 4.619266 3.528240 4.881582 3.307300 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480374 6.441882 0.000000 9 N 9.224462 11.339742 7.628583 0.000000 10 C 1.319565 1.359512 5.768245 10.032982 0.000000 11 C 2.201651 1.320671 5.661048 11.374977 2.088868 12 C 2.435519 3.602599 3.348203 10.005508 3.474981 13 C 3.281340 4.363579 2.969795 10.016421 4.256147 14 C 4.615349 5.856764 2.477448 10.048904 5.712109 15 C 5.708717 6.853062 3.164451 10.350797 6.722533 16 C 4.747862 6.427220 1.301705 8.885666 6.006992 17 C 6.097651 8.073912 2.308075 7.753214 7.414748 18 C 5.302641 7.401924 1.381215 6.860044 6.610487 19 C 8.298081 10.464853 6.488040 1.157927 9.188419 20 C 5.691472 7.916795 2.466481 5.385889 6.925757 21 C 6.608838 8.853382 3.731771 4.830893 7.807567 22 C 7.330430 9.584670 4.877060 3.508254 8.428061 23 C 7.241197 9.463568 5.082470 2.596093 8.246423 24 C 6.413788 8.592400 4.250742 3.508555 7.414071 25 C 5.583011 7.776499 2.869326 4.832105 6.709102 26 C 3.968096 4.256289 4.434201 11.372087 4.565782 27 C 4.310874 4.309638 5.216647 11.585050 4.639617 28 C 5.374805 4.839121 6.565112 12.913752 5.453273 29 C 6.067235 5.297942 7.223645 13.977493 6.132242 30 C 5.829142 5.250719 6.683883 13.809358 6.075860 31 C 4.846864 4.747692 5.348172 12.568965 5.340539 32 H 2.099627 2.152036 6.400977 9.769959 1.080737 33 H 3.229958 2.150793 6.133831 12.303120 3.150014 34 H 3.214733 4.975922 1.978546 8.181345 4.337577 35 H 5.108558 6.101403 3.321219 10.943643 6.142870 36 H 6.973988 8.972822 3.350899 7.706295 8.280102 37 H 6.979085 9.172979 4.068948 5.637107 8.202446 38 H 8.164606 10.402129 5.836386 3.487596 9.234529 39 H 6.665440 8.738825 4.893301 3.488199 7.544927 40 H 5.159994 7.246372 2.520744 5.647900 6.256561 41 H 4.110442 4.391645 4.985151 10.808875 4.448994 42 H 7.003742 6.004649 8.298738 14.987781 6.940079 43 H 6.625922 5.928596 7.431467 14.701781 6.849197 44 H 3.264237 3.971101 4.035046 10.905929 4.128822 45 H 2.521492 4.196606 2.733641 9.136832 3.756165 46 H 5.583318 6.871498 2.968397 9.613048 6.584658 47 H 6.623799 7.853594 3.464568 10.531398 7.699792 48 H 6.029621 6.830792 4.169449 11.308839 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339675 1.550136 0.000000 14 C 4.754999 2.547381 1.559965 0.000000 15 C 5.827251 3.914047 2.551042 1.534590 0.000000 16 C 5.435056 2.956852 2.518795 1.506663 2.483360 17 C 7.216250 4.762535 4.810621 3.914175 4.677936 18 C 6.680904 4.355686 4.268615 3.669745 4.344301 19 C 10.414762 8.933293 8.936925 8.922540 9.254898 20 C 7.408221 5.334097 5.287164 4.936558 5.475471 21 C 8.397267 6.366976 6.524163 6.143342 6.765264 22 C 9.284200 7.446874 7.594036 7.342818 7.879602 23 C 9.285433 7.636703 7.628401 7.536960 7.918390 24 C 8.402846 6.804556 6.607869 6.599997 6.859427 25 C 7.418388 5.607424 5.350887 5.237087 5.548780 26 C 3.205122 2.506566 1.523981 2.531170 3.006497 27 C 3.592875 3.568771 2.536965 3.623760 3.675426 28 C 4.221194 4.698787 3.806975 4.768890 4.683823 29 C 4.521312 5.054415 4.348111 5.121329 5.137448 30 C 4.214162 4.367912 3.843128 4.414491 4.679895 31 C 3.558509 3.090515 2.553829 3.112255 3.643538 32 H 3.132467 4.460883 5.181556 6.618742 7.568329 33 H 1.081515 2.856862 3.537739 4.810495 5.840028 34 H 4.348863 2.645272 1.931027 2.509661 3.071910 35 H 4.876910 2.762405 2.165313 1.092981 2.159902 36 H 8.138741 5.719095 5.868576 4.950110 5.679115 37 H 8.632562 6.514136 6.807126 6.304156 7.042552 38 H 10.123050 8.306534 8.554114 8.274250 8.860692 39 H 8.657856 7.269104 6.957079 7.080265 7.202098 40 H 6.865137 5.127040 4.639022 4.612778 4.771607 41 H 3.906289 3.820707 2.739667 3.875079 3.819063 42 H 5.344952 6.099434 5.431046 6.173119 6.106531 43 H 4.867278 5.044424 4.688194 5.085134 5.397089 44 H 2.736056 1.091209 2.188958 2.810560 4.234379 45 H 3.312027 1.091442 2.178590 2.765470 4.188991 46 H 6.001393 4.198214 2.769876 2.164876 1.091994 47 H 6.785710 4.710402 3.502151 2.169643 1.092016 48 H 5.788086 4.239788 2.812102 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715927 3.024279 2.501931 3.721215 1.401046 22 C 5.973085 4.402291 3.774170 2.455047 2.421080 23 C 6.315441 5.195707 4.263966 1.438166 2.789797 24 C 5.539918 4.939354 3.765105 2.455004 2.421151 25 C 4.155710 3.758868 2.487235 3.722142 1.400446 26 C 3.861019 6.236317 5.758809 10.319638 6.777516 27 C 4.886751 7.252595 6.585457 10.596499 7.417827 28 C 6.136800 8.537805 7.935504 11.943788 8.799183 29 C 6.574812 8.974326 8.560633 12.968011 9.573821 30 C 5.854486 8.179322 7.946958 12.750348 9.092497 31 C 4.506580 6.813954 6.585658 11.490575 7.752114 32 H 6.802755 8.040486 7.144912 9.018682 7.253525 33 H 5.688120 7.593660 7.199276 11.311475 8.078115 34 H 2.489411 4.245072 3.229227 7.127276 3.829910 35 H 2.120822 4.259099 4.328717 9.803636 5.703622 36 H 3.488736 1.079879 2.209927 6.601509 2.936593 37 H 4.818100 2.734916 2.724662 4.588573 2.160815 38 H 6.861870 5.068437 4.649420 2.673550 3.405616 39 H 6.185303 5.879602 4.636444 2.673579 3.405809 40 H 3.776284 4.027381 2.685764 4.597590 2.150691 41 H 4.924952 7.180556 6.337321 9.864012 6.984311 42 H 7.639951 10.041070 9.638745 13.993099 10.647236 43 H 6.488282 8.719991 8.631019 13.624711 9.850631 44 H 3.342976 5.069695 4.941456 9.816880 6.063094 45 H 2.571644 3.923298 3.505800 8.053090 4.429495 46 H 2.756878 4.791206 4.174103 8.553872 5.068597 47 H 2.695090 4.494767 4.395857 9.426905 5.581224 48 H 3.437677 5.711762 5.399171 10.229294 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038234 9.086643 9.048561 7.955459 6.740498 27 C 8.739122 9.657198 9.422726 8.216098 7.123717 28 C 10.121030 11.043087 10.790956 9.565986 8.494076 29 C 10.854803 11.875935 11.752539 10.585872 9.433828 30 C 10.305428 11.423945 11.461842 10.391325 9.153642 31 C 8.942465 10.082131 10.175692 9.154129 7.887152 32 H 8.053443 8.508965 8.218542 7.431049 6.914143 33 H 9.089875 10.064506 10.129327 9.234857 8.168259 34 H 5.155104 6.041652 5.872963 4.756810 3.573922 35 H 6.798191 8.069739 8.394611 7.545769 6.169703 36 H 2.924865 4.245398 5.261175 5.279966 4.283646 37 H 1.084666 2.135837 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875935 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392128 2.145329 1.083807 41 H 8.326852 9.130262 8.762119 7.500415 6.509288 42 H 11.934104 12.945639 12.796126 11.610087 10.478268 43 H 11.013387 12.183959 12.307561 11.286174 10.016473 44 H 7.009628 8.170416 8.489855 7.733022 6.498168 45 H 5.364748 6.456104 6.741687 6.029286 4.846795 46 H 6.425406 7.411067 7.280345 6.125252 4.893856 47 H 6.780610 7.934258 8.075917 7.110713 5.798458 48 H 7.825685 8.926523 8.915922 7.805339 6.523513 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381547 2.718956 2.393298 1.384759 32 H 5.533500 5.463547 6.245167 7.015518 7.070489 33 H 3.044808 3.539037 3.907062 3.884101 3.429562 34 H 3.199750 3.616809 5.002702 5.884061 5.638983 35 H 2.742963 4.022184 4.969722 5.021702 4.065960 36 H 7.287368 8.326582 9.605346 10.008487 9.167007 37 H 8.326536 9.166217 10.530180 11.147860 10.474768 38 H 10.060556 10.676122 12.062243 12.863696 12.365094 39 H 8.192105 8.270519 9.572280 10.686595 10.632327 40 H 5.931055 6.198470 7.549297 8.540988 8.353881 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990460 4.917545 4.969185 4.034988 45 H 3.457247 4.471188 5.688340 6.113774 5.417535 46 H 3.347486 3.694266 4.800387 5.516690 5.290051 47 H 4.007627 4.731025 5.656758 5.990229 5.435543 48 H 2.667863 3.178197 3.938771 4.281114 3.911062 31 32 33 34 35 31 C 0.000000 32 H 6.376446 0.000000 33 H 2.972023 4.165193 0.000000 34 H 4.434412 4.966331 4.925206 0.000000 35 H 2.796642 7.125236 4.720371 3.515218 0.000000 36 H 7.805735 8.861636 8.518100 5.285754 5.201912 37 H 9.093242 8.518333 9.254888 5.684105 6.805433 38 H 11.009674 9.277440 10.904763 7.065677 8.938834 39 H 9.467790 7.466522 9.520821 5.037400 8.088538 40 H 7.143677 6.520151 7.581405 2.783225 5.628339 41 H 3.371841 5.124932 4.128001 3.185736 4.516321 42 H 3.388286 7.773930 4.646114 6.937072 6.028464 43 H 2.134547 7.863759 3.942461 6.556775 4.534094 44 H 2.799662 5.165070 2.694374 3.631117 2.580062 45 H 4.099122 4.604429 3.798653 2.526063 3.094584 46 H 4.288532 7.319750 6.177173 2.624122 3.062930 47 H 4.442094 8.545843 6.759371 3.894056 2.514811 48 H 3.111756 7.776597 5.647121 3.725536 2.483801 36 37 38 39 40 36 H 0.000000 37 H 2.304740 0.000000 38 H 4.709156 2.464198 0.000000 39 H 6.294376 4.960129 4.302276 0.000000 40 H 4.753651 4.298180 4.959722 2.479206 0.000000 41 H 8.257329 8.866626 10.172168 7.450114 5.536522 42 H 11.070698 12.230946 13.937740 11.671806 9.566102 43 H 9.655785 11.097020 13.091889 11.581432 9.261017 44 H 5.955723 7.009042 8.972993 8.261468 6.070520 45 H 4.829027 5.474505 7.277525 6.601086 4.538398 46 H 5.804402 6.861045 8.438290 6.353377 4.009211 47 H 5.388540 6.968929 8.867563 7.527462 5.132962 48 H 6.710720 8.105473 9.918237 8.070844 5.680669 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966494 4.506682 0.000000 45 H 4.552396 7.169194 6.066693 1.778075 0.000000 46 H 3.522749 6.479704 6.126846 4.755435 4.377607 47 H 4.896006 6.910719 6.020194 4.915412 4.848551 48 H 3.518269 5.183669 4.622105 4.442301 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776156 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359003 0.0722491 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921522251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000030 0.000020 -0.000027 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 3.33D-15 for 3155. 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 3.33D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000189 -0.000002970 -0.000001111 2 9 -0.000001055 -0.000001311 -0.000000341 3 9 0.000001042 0.000002851 0.000000949 4 8 0.000000576 0.000000965 0.000000171 5 7 -0.000002106 0.000000890 0.000000996 6 7 -0.000002161 0.000001504 0.000001678 7 7 -0.000002850 0.000002497 0.000001616 8 7 0.000000738 -0.000000845 -0.000000632 9 7 0.000001494 0.000001180 0.000000401 10 6 -0.000002771 0.000001931 0.000001273 11 6 -0.000002359 0.000001015 0.000001043 12 6 -0.000001174 -0.000000018 0.000000225 13 6 -0.000000196 -0.000000413 0.000000095 14 6 0.000000425 -0.000000915 -0.000000717 15 6 0.000001652 -0.000001045 -0.000001038 16 6 0.000000629 -0.000001512 -0.000000646 17 6 0.000000266 -0.000002597 -0.000001242 18 6 0.000000397 -0.000001515 -0.000000692 19 6 0.000000708 0.000000922 -0.000000543 20 6 0.000000483 -0.000000857 -0.000000705 21 6 0.000000150 -0.000001486 -0.000000467 22 6 0.000000231 -0.000000847 -0.000000348 23 6 0.000001190 0.000000120 0.000000001 24 6 0.000001477 0.000000732 -0.000000167 25 6 0.000001410 0.000000146 -0.000000292 26 6 0.000000092 0.000000410 0.000000136 27 6 0.000000338 0.000001490 0.000000621 28 6 0.000000629 0.000001927 0.000000384 29 6 -0.000000001 0.000001138 0.000000630 30 6 -0.000000523 0.000000146 0.000000169 31 6 -0.000000406 -0.000000264 -0.000000178 32 1 -0.000002837 0.000002887 0.000002035 33 1 -0.000002610 0.000000925 0.000001166 34 1 0.000000539 0.000000512 0.000000177 35 1 0.000000170 -0.000001803 -0.000000663 36 1 -0.000000069 -0.000003267 -0.000001392 37 1 -0.000000249 -0.000002370 -0.000000828 38 1 -0.000000026 -0.000001280 -0.000000573 39 1 0.000001848 0.000001599 0.000000099 40 1 0.000001592 0.000000553 -0.000000156 41 1 0.000000888 0.000001974 0.000000617 42 1 0.000000142 0.000001523 0.000000556 43 1 -0.000000796 -0.000000451 0.000000048 44 1 -0.000001798 -0.000000993 0.000000357 45 1 -0.000001536 -0.000000660 0.000000084 46 1 0.000002310 -0.000000225 -0.000000691 47 1 0.000002367 -0.000001576 -0.000001317 48 1 0.000001927 -0.000000619 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000093 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 4.55D-13 DEPred=-5.73D-11 R=-7.94D-03 Trust test=-7.94D-03 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00242 0.00308 0.00354 0.00636 Eigenvalues --- 0.00733 0.00992 0.01320 0.01439 0.01646 Eigenvalues --- 0.01747 0.01823 0.01915 0.02094 0.02102 Eigenvalues --- 0.02151 0.02159 0.02184 0.02195 0.02203 Eigenvalues --- 0.02204 0.02212 0.02219 0.02234 0.02238 Eigenvalues --- 0.02254 0.02268 0.02279 0.02286 0.02390 Eigenvalues --- 0.02491 0.02724 0.02844 0.03561 0.04437 Eigenvalues --- 0.04871 0.05032 0.05125 0.05417 0.05554 Eigenvalues --- 0.05666 0.05917 0.06704 0.06964 0.07633 Eigenvalues --- 0.07930 0.08475 0.08727 0.09430 0.12944 Eigenvalues --- 0.13713 0.15571 0.15873 0.15974 0.15989 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16024 0.16028 0.16369 0.17147 0.17898 Eigenvalues --- 0.18900 0.19833 0.21637 0.21969 0.22049 Eigenvalues --- 0.22601 0.22942 0.23034 0.23564 0.24068 Eigenvalues --- 0.24395 0.24660 0.24839 0.24931 0.25041 Eigenvalues --- 0.25080 0.25265 0.25863 0.26397 0.27199 Eigenvalues --- 0.28348 0.29353 0.30095 0.30521 0.31076 Eigenvalues --- 0.33231 0.34069 0.34256 0.34534 0.34578 Eigenvalues --- 0.34672 0.34861 0.34984 0.35392 0.35459 Eigenvalues --- 0.35491 0.35500 0.35543 0.35573 0.35589 Eigenvalues --- 0.35727 0.35847 0.36096 0.36362 0.37429 Eigenvalues --- 0.39036 0.39413 0.40187 0.42378 0.42583 Eigenvalues --- 0.43007 0.43891 0.45589 0.45826 0.46378 Eigenvalues --- 0.46840 0.46949 0.47130 0.47617 0.47797 Eigenvalues --- 0.48055 0.49240 0.50006 0.50333 0.52311 Eigenvalues --- 0.53066 0.53678 0.54293 0.56356 0.60053 Eigenvalues --- 0.64748 0.68182 1.30316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.35297772D-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: 0.59889 0.40111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84153 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.488531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947510 6.664932 2 9 0 -2.011513 10.803120 2.889722 3 9 0 2.350454 9.529478 -0.057377 4 8 0 1.107033 8.410696 4.442227 5 7 0 1.134148 11.170720 5.057502 6 7 0 2.182699 10.901459 5.860911 7 7 0 2.701706 12.555642 4.412701 8 7 0 -0.483060 7.355940 6.490667 9 7 0 3.712672 4.224930 12.039351 10 6 0 3.095460 11.756078 5.439311 11 6 0 1.462185 12.153006 4.199058 12 6 0 -0.086761 10.392952 5.137920 13 6 0 -0.044990 9.172816 4.182699 14 6 0 -1.330235 8.307949 4.366115 15 6 0 -1.303549 7.079362 3.446967 16 6 0 -1.463243 7.860840 5.798747 17 6 0 -2.194691 7.255978 8.035833 18 6 0 -0.875994 7.013157 7.769674 19 6 0 2.938069 4.698237 11.320487 20 6 0 0.107477 6.424443 8.696820 21 6 0 -0.142967 6.372060 10.074305 22 6 0 0.779623 5.803851 10.938407 23 6 0 1.975760 5.285732 10.427664 24 6 0 2.242375 5.340164 9.055320 25 6 0 1.310151 5.907462 8.199271 26 6 0 0.061085 9.664470 2.744108 27 6 0 1.175304 9.353182 1.965823 28 6 0 1.265853 9.842499 0.671820 29 6 0 0.286648 10.641009 0.103423 30 6 0 -0.829848 10.957601 0.870875 31 6 0 -0.920229 10.467492 2.162843 32 1 0 4.075882 11.808864 5.890951 33 1 0 0.774529 12.537140 3.457947 34 1 0 0.973783 7.975271 5.303794 35 1 0 -2.195495 8.928229 4.118756 36 1 0 -2.751203 7.051487 8.938394 37 1 0 -1.057038 6.792661 10.479359 38 1 0 0.584437 5.766430 12.004047 39 1 0 3.171345 4.937362 8.667861 40 1 0 1.505772 5.947114 7.134002 41 1 0 1.965623 8.736384 2.373630 42 1 0 0.400014 11.002634 -0.911415 43 1 0 -1.629128 11.578403 0.483668 44 1 0 -0.935037 11.038167 4.903690 45 1 0 -0.171314 10.052928 6.171593 46 1 0 -0.415615 6.478938 3.655568 47 1 0 -2.191410 6.465172 3.611196 48 1 0 -1.283085 7.385992 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828263 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660521 4.226026 4.800438 0.000000 5 N 5.455261 3.837913 5.507727 2.827902 0.000000 6 N 5.987562 5.140919 6.077550 3.061637 1.348120 7 N 7.641778 5.254067 5.409495 4.441219 2.188838 8 N 2.555509 5.214022 7.458549 2.799467 4.384276 9 N 9.343828 12.639406 13.278731 9.056836 10.180324 10 C 7.260356 5.787029 5.977153 4.017412 2.082106 11 C 6.584023 3.950079 5.078303 3.766982 1.345147 12 C 4.072461 2.987858 5.803164 2.416293 1.449831 13 C 4.022172 2.863022 4.882992 1.405468 2.479368 14 C 2.842628 2.978213 5.882761 2.440620 3.840138 15 C 3.723290 3.831202 5.624520 2.928122 5.027464 16 C 1.734122 4.173732 7.184902 2.957838 4.272142 17 C 1.716959 6.252858 9.556526 5.014854 5.939430 18 C 2.539534 6.282289 8.832019 4.117938 5.355547 19 C 8.188715 11.525873 12.375054 8.027796 9.185431 20 C 3.984517 7.575309 9.555530 4.800612 6.068429 21 C 4.696667 8.645460 10.901257 6.118728 7.058787 22 C 6.071688 9.877473 11.715591 7.007367 7.969568 23 C 6.755366 10.156795 11.317502 6.807756 8.011244 24 C 6.293533 9.271141 10.030119 5.656659 7.155844 25 C 4.977565 7.949353 9.075982 4.519160 6.132175 26 C 5.240815 2.369259 3.620463 2.355752 2.961764 27 C 6.417432 3.621010 2.346358 2.650570 3.586588 28 C 7.575745 4.072224 1.343901 4.036242 4.584291 29 C 7.801847 3.615423 2.349607 4.946974 5.053884 30 C 6.868934 2.344342 3.607701 4.795080 4.629314 31 C 5.549071 1.353477 4.062833 3.679102 3.618569 32 H 8.065701 6.861142 6.599644 4.739241 3.123406 33 H 6.731930 3.330424 4.887440 4.255221 2.134246 34 H 4.165579 4.768276 5.749168 0.974498 3.208936 35 H 2.834422 2.249354 6.202196 3.358447 4.122685 36 H 2.452827 7.155999 10.634436 6.078565 6.864791 37 H 4.417734 8.636978 11.407189 6.614242 7.305150 38 H 6.771104 10.732107 12.757636 8.027849 8.818334 39 H 7.120632 9.729133 9.893996 5.846487 7.485961 40 H 4.918526 7.346155 8.078536 3.670678 5.633473 41 H 6.582501 4.511692 2.585901 2.263260 3.717594 42 H 8.834305 4.505986 2.589167 5.989950 6.016243 43 H 7.291826 2.556634 4.508647 5.761175 5.359278 44 H 4.094745 2.295672 6.138629 3.359553 2.079124 45 H 3.531276 3.836638 6.740428 2.705883 2.048143 46 H 4.207416 4.672468 5.544627 2.582437 5.136147 47 H 3.481098 4.401214 6.593704 3.918598 5.940818 48 H 4.619252 3.528227 4.881589 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480354 6.441862 0.000000 9 N 9.224423 11.339692 7.628583 0.000000 10 C 1.319565 1.359512 5.768221 10.032929 0.000000 11 C 2.201651 1.320671 5.661034 11.374941 2.088868 12 C 2.435518 3.602599 3.348197 10.005496 3.474979 13 C 3.281342 4.363571 2.969791 10.016415 4.256142 14 C 4.615346 5.856758 2.477449 10.048906 5.712103 15 C 5.708719 6.853054 3.164460 10.350812 6.722528 16 C 4.747855 6.427215 1.301705 8.885667 6.006983 17 C 6.097652 8.073923 2.308075 7.753214 7.414750 18 C 5.302629 7.401915 1.381215 6.860044 6.610472 19 C 8.298043 10.464807 6.488040 1.157927 9.188369 20 C 5.691450 7.916773 2.466481 5.385889 6.925730 21 C 6.608847 8.853395 3.731774 4.830893 7.807575 22 C 7.330429 9.584671 4.877063 3.508254 8.428058 23 C 7.241163 9.463528 5.082470 2.596093 8.246379 24 C 6.413721 8.592323 4.250740 3.508555 7.413989 25 C 5.582944 7.776428 2.869323 4.832105 6.709024 26 C 3.968104 4.256284 4.434198 11.372081 4.565783 27 C 4.310884 4.309624 5.216643 11.585041 4.639615 28 C 5.374818 4.839112 6.565109 12.913743 5.453276 29 C 6.067249 5.297943 7.223643 13.977485 6.132251 30 C 5.829155 5.250727 6.683882 13.809352 6.075872 31 C 4.846875 4.747699 5.348171 12.568960 5.340548 32 H 2.099626 2.152036 6.400949 9.769893 1.080737 33 H 3.229959 2.150793 6.133821 12.303090 3.150013 34 H 3.214721 4.975898 1.978543 8.181339 4.337554 35 H 5.108554 6.101402 3.321218 10.943641 6.142866 36 H 6.973992 8.972839 3.350899 7.706298 8.280110 37 H 6.979124 9.173027 4.068954 5.637105 8.202489 38 H 8.164623 10.402151 5.836389 3.487596 9.234547 39 H 6.665347 8.738715 4.893298 3.488200 7.544812 40 H 5.159896 7.246266 2.520739 5.647900 6.256448 41 H 4.110450 4.391623 4.985145 10.808865 4.448987 42 H 7.003757 6.004651 8.298736 14.987772 6.940089 43 H 6.625936 5.928610 7.431467 14.701775 6.849212 44 H 3.264236 3.971108 4.035043 10.905918 4.128824 45 H 2.521488 4.196608 2.733631 9.136821 3.756164 46 H 5.583321 6.871482 2.968412 9.613070 6.584648 47 H 6.623798 7.853586 3.464575 10.531413 7.699785 48 H 6.029630 6.830788 4.169458 11.308857 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547381 1.559965 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956854 2.518796 1.506663 2.483360 17 C 7.216265 4.762549 4.810626 3.914175 4.677929 18 C 6.680901 4.355690 4.268616 3.669746 4.344304 19 C 10.414729 8.933281 8.936919 8.922541 9.254912 20 C 7.408207 5.334094 5.287162 4.936559 5.475479 21 C 8.397284 6.366995 6.524174 6.143347 6.765267 22 C 9.284207 7.446887 7.594044 7.342822 7.879607 23 C 9.285405 7.636693 7.628397 7.536961 7.918403 24 C 8.402786 6.804526 6.607851 6.599995 6.859447 25 C 7.418331 5.607393 5.350868 5.237085 5.548799 26 C 3.205117 2.506567 1.523982 2.531171 3.006496 27 C 3.592862 3.568771 2.536965 3.623760 3.675426 28 C 4.221184 4.698788 3.806975 4.768891 4.683822 29 C 4.521310 5.054416 4.348111 5.121330 5.137445 30 C 4.214168 4.367914 3.843129 4.414492 4.679890 31 C 3.558514 3.090518 2.553830 3.112255 3.643533 32 H 3.132467 4.460881 5.181550 6.618734 7.568324 33 H 1.081515 2.856864 3.537733 4.810494 5.840022 34 H 4.348845 2.645269 1.931027 2.509664 3.071921 35 H 4.876911 2.762402 2.165313 1.092981 2.159902 36 H 8.138762 5.719112 5.868582 4.950110 5.679106 37 H 8.632610 6.514177 6.807150 6.304164 7.042549 38 H 10.123075 8.306558 8.554128 8.274255 8.860694 39 H 8.657769 7.269058 6.957051 7.080261 7.202123 40 H 6.865049 5.126986 4.638987 4.612774 4.771635 41 H 3.906270 3.820706 2.739666 3.875079 3.819066 42 H 5.344951 6.099436 5.431046 6.173120 6.106528 43 H 4.867289 5.044427 4.688195 5.085135 5.397083 44 H 2.736064 1.091209 2.188959 2.810562 4.234380 45 H 3.312030 1.091442 2.178589 2.765466 4.188989 46 H 6.001380 4.198216 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715929 3.024276 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939357 3.765106 2.455004 2.421152 25 C 4.155708 3.758872 2.487236 3.722141 1.400446 26 C 3.861020 6.236322 5.758810 10.319631 6.777515 27 C 4.886750 7.252597 6.585456 10.596490 7.417822 28 C 6.136800 8.537807 7.935503 11.943779 8.799180 29 C 6.574813 8.974331 8.560633 12.968003 9.573818 30 C 5.854488 8.179329 7.946961 12.750342 9.092497 31 C 4.506583 6.813963 6.585661 11.490570 7.752114 32 H 6.802743 8.040484 7.144893 9.018620 7.253491 33 H 5.688124 7.593680 7.199278 11.311447 8.078107 34 H 2.489411 4.245073 3.229227 7.127270 3.829906 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601512 2.936595 37 H 4.818105 2.734910 2.724663 4.588572 2.160815 38 H 6.861872 5.068433 4.649419 2.673550 3.405616 39 H 6.185301 5.879607 4.636445 2.673579 3.405810 40 H 3.776282 4.027387 2.685766 4.597589 2.150692 41 H 4.924950 7.180555 6.337317 9.864002 6.984305 42 H 7.639952 10.041075 9.638746 13.993091 10.647234 43 H 6.488286 8.720001 8.631023 13.624706 9.850632 44 H 3.342983 5.069714 4.941463 9.816870 6.063095 45 H 2.571643 3.923312 3.505802 8.053080 4.429492 46 H 2.756881 4.791203 4.174111 8.553893 5.068611 47 H 2.695087 4.494752 4.395855 9.426918 5.581228 48 H 3.437677 5.711755 5.399174 10.229310 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038245 9.086650 9.048556 7.955441 6.740480 27 C 8.739131 9.657204 9.422719 8.216077 7.123696 28 C 10.121039 11.043093 10.790949 9.565965 8.494056 29 C 10.854813 11.875942 11.752533 10.585853 9.433810 30 C 10.305440 11.423954 11.461839 10.391308 9.153626 31 C 8.942478 10.082141 10.175689 9.154113 7.887136 32 H 8.053445 8.508956 8.218487 7.430953 6.914055 33 H 9.089896 10.064517 10.129305 9.234805 8.168211 34 H 5.155113 6.041658 5.872957 4.756792 3.573900 35 H 6.798193 8.069740 8.394610 7.545765 6.169699 36 H 2.924860 4.245395 5.261178 5.279973 4.283653 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326859 9.130266 8.762110 7.500392 6.509265 42 H 11.934114 12.945646 12.796119 11.610068 10.478250 43 H 11.013401 12.183969 12.307558 11.286159 10.016459 44 H 7.009650 8.170431 8.489849 7.732995 6.498142 45 H 5.364770 6.456118 6.741678 6.029256 4.846762 46 H 6.425414 7.411079 7.280364 6.125279 4.893883 47 H 6.780602 7.934255 8.075929 7.110737 5.798482 48 H 7.825689 8.926530 8.915937 7.805359 6.523531 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533502 5.463548 6.245173 7.015530 7.070502 33 H 3.044799 3.539017 3.907044 3.884092 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022188 4.969727 5.021708 4.065965 36 H 7.287374 8.326584 9.605349 10.008492 9.167016 37 H 8.326559 9.166237 10.530201 11.147883 10.474793 38 H 10.060570 10.676135 12.062256 12.863710 12.365110 39 H 8.192077 8.270487 9.572248 10.686564 10.632300 40 H 5.931022 6.198434 7.549263 8.540957 8.353853 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917546 4.969186 4.034990 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347479 3.694258 4.800378 5.516678 5.290040 47 H 4.007628 4.731027 5.656760 5.990230 5.435543 48 H 2.667864 3.178204 3.938775 4.281112 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376456 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966307 4.925190 0.000000 35 H 2.796646 7.125230 4.720375 3.515219 0.000000 36 H 7.805744 8.861639 8.518126 5.285756 5.201911 37 H 9.093268 8.518371 9.254939 5.684124 6.805439 38 H 11.009690 9.277453 10.904791 7.065689 8.938836 39 H 9.467765 7.466389 9.520744 5.037372 8.088532 40 H 7.143649 6.520027 7.581328 2.783181 5.628333 41 H 3.371841 5.124926 4.127977 3.185734 4.516323 42 H 3.388286 7.773943 4.646105 6.937071 6.028470 43 H 2.134547 7.863775 3.942471 6.556776 4.534099 44 H 2.799666 5.165072 2.694384 3.631116 2.580060 45 H 4.099123 4.604427 3.798658 2.526060 3.094575 46 H 4.288522 7.319740 6.177160 2.624136 3.062930 47 H 4.442093 8.545834 6.759369 3.894064 2.514813 48 H 3.111749 7.776599 5.647115 3.725551 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304725 0.000000 38 H 4.709150 2.464197 0.000000 39 H 6.294385 4.960129 4.302276 0.000000 40 H 4.753662 4.298181 4.959722 2.479204 0.000000 41 H 8.257327 8.866644 10.172179 7.450079 5.536482 42 H 11.070703 12.230969 13.937754 11.671775 9.566071 43 H 9.655796 11.097046 13.091906 11.581407 9.260991 44 H 5.955746 7.009086 8.973019 8.261427 6.070474 45 H 4.829044 5.474550 7.277551 6.601041 4.538343 46 H 5.804398 6.861047 8.438298 6.353410 4.009248 47 H 5.388522 6.968910 8.867554 7.527497 5.133001 48 H 6.710711 8.105472 9.918241 8.070870 5.680695 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966495 4.506685 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522744 6.479692 6.126835 4.755436 4.377610 47 H 4.896009 6.910720 6.020193 4.915414 4.848548 48 H 3.518281 5.183667 4.622095 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925445210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 3.55D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3093 1483. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000027 -0.000002918 -0.000001259 2 9 -0.000000914 -0.000001349 -0.000000289 3 9 0.000001048 0.000002897 0.000000889 4 8 0.000000441 0.000000833 0.000000217 5 7 -0.000001893 0.000000815 0.000000752 6 7 -0.000001952 0.000001294 0.000001171 7 7 -0.000003076 0.000002185 0.000001696 8 7 0.000000552 -0.000000958 -0.000000461 9 7 0.000001257 0.000001251 0.000000129 10 6 -0.000002658 0.000002223 0.000001752 11 6 -0.000002518 0.000001280 0.000001191 12 6 -0.000001545 -0.000000345 0.000000280 13 6 -0.000000121 0.000000025 0.000000031 14 6 0.000000555 -0.000001129 -0.000000620 15 6 0.000001853 -0.000000835 -0.000000873 16 6 0.000000465 -0.000001519 -0.000000755 17 6 0.000000268 -0.000002651 -0.000001146 18 6 0.000000505 -0.000001525 -0.000000687 19 6 0.000001326 0.000000666 0.000000182 20 6 0.000000631 -0.000000920 -0.000000622 21 6 0.000000223 -0.000001407 -0.000000755 22 6 0.000000238 -0.000000820 -0.000000414 23 6 0.000000891 0.000000247 -0.000000298 24 6 0.000001379 0.000000725 -0.000000222 25 6 0.000001079 0.000000196 -0.000000226 26 6 -0.000000013 0.000000380 0.000000169 27 6 0.000000555 0.000001473 0.000000421 28 6 0.000000511 0.000001830 0.000000691 29 6 0.000000122 0.000001181 0.000000413 30 6 -0.000000426 0.000000109 0.000000164 31 6 -0.000000608 -0.000000231 0.000000117 32 1 -0.000002789 0.000002944 0.000002008 33 1 -0.000002550 0.000000792 0.000001092 34 1 0.000000482 0.000000545 0.000000096 35 1 0.000000110 -0.000001723 -0.000000768 36 1 0.000000011 -0.000003285 -0.000001369 37 1 -0.000000262 -0.000002261 -0.000000840 38 1 0.000000069 -0.000001276 -0.000000511 39 1 0.000001848 0.000001532 0.000000136 40 1 0.000001543 0.000000539 -0.000000179 41 1 0.000000847 0.000002038 0.000000584 42 1 0.000000114 0.000001509 0.000000588 43 1 -0.000000819 -0.000000456 0.000000035 44 1 -0.000001866 -0.000000898 0.000000139 45 1 -0.000001454 -0.000000565 0.000000187 46 1 0.000002270 -0.000000196 -0.000000710 47 1 0.000002291 -0.000001624 -0.000001318 48 1 0.000001951 -0.000000617 -0.000000807 ------------------------------------------------------------------- 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 0.000000270 RMS 0.000000055 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= -3.18D-11 DEPred=-3.49D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00223 0.00347 0.00412 0.00604 Eigenvalues --- 0.00734 0.00999 0.01309 0.01377 0.01645 Eigenvalues --- 0.01770 0.01822 0.01919 0.02098 0.02105 Eigenvalues --- 0.02152 0.02159 0.02178 0.02193 0.02203 Eigenvalues --- 0.02207 0.02212 0.02219 0.02232 0.02234 Eigenvalues --- 0.02253 0.02267 0.02275 0.02285 0.02381 Eigenvalues --- 0.02490 0.02734 0.02899 0.03553 0.04425 Eigenvalues --- 0.04772 0.04910 0.05165 0.05517 0.05552 Eigenvalues --- 0.05666 0.05912 0.06711 0.06936 0.07630 Eigenvalues --- 0.07912 0.08539 0.08714 0.09473 0.13097 Eigenvalues --- 0.14200 0.15602 0.15873 0.15971 0.15993 Eigenvalues --- 0.15995 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16020 0.16025 0.16379 0.17226 0.17874 Eigenvalues --- 0.19128 0.20162 0.21420 0.21879 0.22019 Eigenvalues --- 0.22766 0.22937 0.23054 0.23562 0.24096 Eigenvalues --- 0.24388 0.24642 0.24886 0.24930 0.25045 Eigenvalues --- 0.25121 0.25253 0.25894 0.26440 0.27107 Eigenvalues --- 0.28337 0.29391 0.30353 0.30541 0.31213 Eigenvalues --- 0.33215 0.34068 0.34253 0.34543 0.34567 Eigenvalues --- 0.34661 0.34817 0.35000 0.35410 0.35465 Eigenvalues --- 0.35495 0.35516 0.35543 0.35584 0.35611 Eigenvalues --- 0.35773 0.35847 0.36109 0.36430 0.37632 Eigenvalues --- 0.38916 0.39453 0.40155 0.42437 0.42615 Eigenvalues --- 0.42992 0.44022 0.45690 0.45826 0.46525 Eigenvalues --- 0.46903 0.46956 0.47227 0.47624 0.47810 Eigenvalues --- 0.48058 0.49183 0.50124 0.51129 0.52455 Eigenvalues --- 0.53043 0.53695 0.54369 0.56335 0.60074 Eigenvalues --- 0.64842 0.68012 1.30326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.67815762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60883 0.39117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 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0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 -0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.142440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947525 6.664936 2 9 0 -2.011512 10.803116 2.889722 3 9 0 2.350458 9.529482 -0.057376 4 8 0 1.107037 8.410697 4.442228 5 7 0 1.134144 11.170724 5.057499 6 7 0 2.182698 10.901468 5.860905 7 7 0 2.701690 12.555660 4.412700 8 7 0 -0.483059 7.355935 6.490666 9 7 0 3.712664 4.224911 12.039349 10 6 0 3.095452 11.756095 5.439306 11 6 0 1.462171 12.153017 4.199059 12 6 0 -0.086762 10.392950 5.137920 13 6 0 -0.044988 9.172815 4.182699 14 6 0 -1.330231 8.307945 4.366113 15 6 0 -1.303539 7.079356 3.446969 16 6 0 -1.463240 7.860839 5.798747 17 6 0 -2.194685 7.255992 8.035838 18 6 0 -0.875992 7.013160 7.769675 19 6 0 2.938062 4.698222 11.320487 20 6 0 0.107477 6.424442 8.696821 21 6 0 -0.142960 6.372072 10.074307 22 6 0 0.779628 5.803859 10.938409 23 6 0 1.975756 5.285722 10.427664 24 6 0 2.242364 5.340140 9.055318 25 6 0 1.310142 5.907443 8.199269 26 6 0 0.061087 9.664469 2.744108 27 6 0 1.175307 9.353184 1.965823 28 6 0 1.265855 9.842501 0.671821 29 6 0 0.286649 10.641009 0.103423 30 6 0 -0.829848 10.957598 0.870875 31 6 0 -0.920228 10.467489 2.162843 32 1 0 4.075875 11.808886 5.890943 33 1 0 0.774510 12.537149 3.457951 34 1 0 0.973786 7.975270 5.303793 35 1 0 -2.195492 8.928222 4.118752 36 1 0 -2.751196 7.051509 8.938401 37 1 0 -1.057024 6.792688 10.479362 38 1 0 0.584447 5.766448 12.004050 39 1 0 3.171327 4.937324 8.667857 40 1 0 1.505759 5.947085 7.133999 41 1 0 1.965628 8.736387 2.373630 42 1 0 0.400015 11.002635 -0.911415 43 1 0 -1.629129 11.578399 0.483668 44 1 0 -0.935041 11.038161 4.903692 45 1 0 -0.171310 10.052926 6.171593 46 1 0 -0.415606 6.478934 3.655574 47 1 0 -2.191400 6.465165 3.611196 48 1 0 -1.283072 7.385984 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828254 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660519 4.226026 4.800439 0.000000 5 N 5.455248 3.837909 5.507726 2.827904 0.000000 6 N 5.987554 5.140915 6.077544 3.061638 1.348120 7 N 7.641765 5.254060 5.409501 4.441228 2.188838 8 N 2.555509 5.214023 7.458551 2.799469 4.384282 9 N 9.343827 12.639409 13.278737 9.056840 10.180340 10 C 7.260346 5.787023 5.977151 4.017418 2.082106 11 C 6.584007 3.950073 5.078310 3.766989 1.345147 12 C 4.072447 2.987858 5.803164 2.416293 1.449831 13 C 4.022167 2.863021 4.882992 1.405468 2.479369 14 C 2.842628 2.978213 5.882761 2.440620 3.840138 15 C 3.723298 3.831205 5.624522 2.928120 5.027464 16 C 1.734122 4.173730 7.184903 2.957839 4.272141 17 C 1.716959 6.252851 9.556526 5.014853 5.939422 18 C 2.539534 6.282286 8.832020 4.117939 5.355547 19 C 8.188715 11.525876 12.375060 8.027800 9.185446 20 C 3.984517 7.575309 9.555533 4.800614 6.068435 21 C 4.696667 8.645456 10.901256 6.118726 7.058783 22 C 6.071688 9.877470 11.715591 7.007366 7.969569 23 C 6.755365 10.156796 11.317507 6.807759 8.011256 24 C 6.293532 9.271146 10.030128 5.656668 7.155866 25 C 4.977564 7.949358 9.075991 4.519169 6.132195 26 C 5.240810 2.369259 3.620463 2.355752 2.961762 27 C 6.417430 3.621010 2.346358 2.650570 3.586588 28 C 7.575742 4.072224 1.343901 4.036243 4.584289 29 C 7.801842 3.615423 2.349607 4.946974 5.053881 30 C 6.868927 2.344342 3.607701 4.795080 4.629310 31 C 5.549064 1.353477 4.062834 3.679102 3.618566 32 H 8.065693 6.861136 6.599640 4.739247 3.123405 33 H 6.731911 3.330417 4.887453 4.255229 2.134246 34 H 4.165577 4.768276 5.749168 0.974498 3.208941 35 H 2.834421 2.249353 6.202194 3.358447 4.122685 36 H 2.452827 7.155991 10.634436 6.078563 6.864779 37 H 4.417734 8.636969 11.407184 6.614235 7.305137 38 H 6.771104 10.732101 12.757634 8.027846 8.818329 39 H 7.120631 9.729141 9.894010 5.846499 7.485992 40 H 4.918525 7.346164 8.078550 3.670694 5.633503 41 H 6.582500 4.511692 2.585901 2.263260 3.717595 42 H 8.834301 4.505986 2.589167 5.989951 6.016239 43 H 7.291819 2.556634 4.508647 5.761175 5.359273 44 H 4.094724 2.295673 6.138632 3.359553 2.079124 45 H 3.531263 3.836640 6.740427 2.705880 2.048143 46 H 4.207423 4.672472 5.544633 2.582436 5.136148 47 H 3.481111 4.401216 6.593704 3.918597 5.940818 48 H 4.619260 3.528233 4.881588 3.307307 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480364 6.441872 0.000000 9 N 9.224444 11.339719 7.628583 0.000000 10 C 1.319565 1.359512 5.768232 10.032958 0.000000 11 C 2.201651 1.320671 5.661041 11.374961 2.088868 12 C 2.435518 3.602599 3.348200 10.005502 3.474980 13 C 3.281342 4.363574 2.969793 10.016419 4.256144 14 C 4.615347 5.856760 2.477448 10.048905 5.712105 15 C 5.708719 6.853058 3.164456 10.350805 6.722530 16 C 4.747857 6.427216 1.301705 8.885667 6.006986 17 C 6.097648 8.073914 2.308075 7.753214 7.414745 18 C 5.302634 7.401918 1.381215 6.860044 6.610478 19 C 8.298063 10.464832 6.488040 1.157927 9.188395 20 C 5.691460 7.916784 2.466481 5.385889 6.925743 21 C 6.608848 8.853394 3.731774 4.830893 7.807576 22 C 7.330435 9.584676 4.877062 3.508254 8.428065 23 C 7.241181 9.463549 5.082470 2.596093 8.246402 24 C 6.413751 8.592358 4.250740 3.508555 7.414025 25 C 5.582972 7.776458 2.869324 4.832105 6.709057 26 C 3.968101 4.256286 4.434200 11.372085 4.565782 27 C 4.310880 4.309630 5.216645 11.585046 4.639615 28 C 5.374813 4.839115 6.565111 12.913748 5.453273 29 C 6.067243 5.297941 7.223644 13.977490 6.132246 30 C 5.829150 5.250723 6.683883 13.809356 6.075866 31 C 4.846871 4.747695 5.348172 12.568964 5.340544 32 H 2.099626 2.152036 6.400962 9.769928 1.080737 33 H 3.229959 2.150793 6.133826 12.303106 3.150013 34 H 3.214728 4.975909 1.978545 8.181342 4.337564 35 H 5.108556 6.101401 3.321219 10.943642 6.142867 36 H 6.973985 8.972826 3.350899 7.706298 8.280102 37 H 6.979113 9.173013 4.068953 5.637105 8.202477 38 H 8.164622 10.402149 5.836389 3.487596 9.234547 39 H 6.665386 8.738762 4.893299 3.488200 7.544861 40 H 5.159935 7.246308 2.520740 5.647900 6.256493 41 H 4.110448 4.391633 4.985148 10.808870 4.448989 42 H 7.003750 6.004648 8.298738 14.987777 6.940083 43 H 6.625930 5.928603 7.431468 14.701779 6.849204 44 H 3.264236 3.971106 4.035043 10.905922 4.128824 45 H 2.521489 4.196607 2.733634 9.136825 3.756163 46 H 5.583321 6.871490 2.968405 9.613060 6.584653 47 H 6.623799 7.853590 3.464571 10.531405 7.699788 48 H 6.029627 6.830791 4.169453 11.308849 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339671 1.550136 0.000000 14 C 4.754997 2.547381 1.559965 0.000000 15 C 5.827249 3.914047 2.551043 1.534591 0.000000 16 C 5.435055 2.956851 2.518795 1.506663 2.483361 17 C 7.216254 4.762539 4.810622 3.914175 4.677933 18 C 6.680901 4.355687 4.268615 3.669746 4.344303 19 C 10.414747 8.933287 8.936922 8.922541 9.254905 20 C 7.408214 5.334095 5.287163 4.936559 5.475475 21 C 8.397280 6.366989 6.524171 6.143345 6.765265 22 C 9.284208 7.446884 7.594042 7.342821 7.879604 23 C 9.285420 7.636698 7.628400 7.536961 7.918397 24 C 8.402812 6.804538 6.607858 6.599995 6.859438 25 C 7.418355 5.607404 5.350875 5.237085 5.548790 26 C 3.205119 2.506567 1.523982 2.531171 3.006497 27 C 3.592868 3.568772 2.536965 3.623760 3.675427 28 C 4.221189 4.698788 3.806975 4.768891 4.683824 29 C 4.521311 5.054416 4.348111 5.121329 5.137447 30 C 4.214165 4.367914 3.843128 4.414492 4.679893 31 C 3.558512 3.090518 2.553830 3.112255 3.643535 32 H 3.132467 4.460882 5.181552 6.618737 7.568326 33 H 1.081515 2.856864 3.537736 4.810494 5.840026 34 H 4.348854 2.645270 1.931027 2.509663 3.071916 35 H 4.876910 2.762403 2.165313 1.092981 2.159902 36 H 8.138747 5.719099 5.868577 4.950110 5.679112 37 H 8.632595 6.514162 6.807143 6.304162 7.042550 38 H 10.123070 8.306551 8.554125 8.274253 8.860692 39 H 8.657806 7.269076 6.957062 7.080262 7.202111 40 H 6.865083 5.127005 4.639000 4.612774 4.771623 41 H 3.906279 3.820707 2.739667 3.875079 3.819065 42 H 5.344951 6.099436 5.431046 6.173120 6.106531 43 H 4.867284 5.044427 4.688195 5.085135 5.397087 44 H 2.736062 1.091209 2.188959 2.810560 4.234379 45 H 3.312029 1.091442 2.178589 2.765467 4.188989 46 H 6.001387 4.198215 2.769876 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239790 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024276 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939356 3.765105 2.455004 2.421152 25 C 4.155708 3.758871 2.487236 3.722142 1.400446 26 C 3.861019 6.236319 5.758809 10.319635 6.777516 27 C 4.886750 7.252595 6.585457 10.596495 7.417825 28 C 6.136800 8.537805 7.935504 11.943783 8.799182 29 C 6.574813 8.974328 8.560633 12.968007 9.573820 30 C 5.854487 8.179325 7.946959 12.750346 9.092498 31 C 4.506582 6.813958 6.585660 11.490574 7.752114 32 H 6.802747 8.040481 7.144901 9.018652 7.253507 33 H 5.688121 7.593667 7.199276 11.311462 8.078111 34 H 2.489411 4.245072 3.229227 7.127273 3.829908 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488735 1.079879 2.209928 6.601512 2.936594 37 H 4.818104 2.734911 2.724663 4.588572 2.160815 38 H 6.861871 5.068434 4.649419 2.673550 3.405616 39 H 6.185301 5.879606 4.636445 2.673580 3.405810 40 H 3.776282 4.027386 2.685765 4.597590 2.150691 41 H 4.924951 7.180555 6.337319 9.864007 6.984308 42 H 7.639952 10.041072 9.638746 13.993095 10.647235 43 H 6.488284 8.719996 8.631021 13.624710 9.850632 44 H 3.342976 5.069699 4.941456 9.816874 6.063091 45 H 2.571641 3.923301 3.505798 8.053084 4.429491 46 H 2.756880 4.791206 4.174108 8.553883 5.068605 47 H 2.695089 4.494761 4.395856 9.426911 5.581225 48 H 3.437677 5.711759 5.399173 10.229303 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038242 9.086649 9.048559 7.955449 6.740487 27 C 8.739129 9.657203 9.422723 8.216086 7.123704 28 C 10.121037 11.043092 10.790953 9.565973 8.494064 29 C 10.854811 11.875941 11.752537 10.585861 9.433817 30 C 10.305437 11.423952 11.461841 10.391315 9.153632 31 C 8.942475 10.082139 10.175691 9.154120 7.887142 32 H 8.053450 8.508966 8.218515 7.430996 6.914092 33 H 9.089889 10.064515 10.129317 9.234828 8.168231 34 H 5.155111 6.041657 5.872960 4.756799 3.573909 35 H 6.798193 8.069740 8.394610 7.545766 6.169700 36 H 2.924861 4.245396 5.261177 5.279972 4.283652 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326857 9.130266 8.762114 7.500402 6.509274 42 H 11.934112 12.945644 12.796123 11.610076 10.478257 43 H 11.013397 12.183967 12.307560 11.286165 10.016464 44 H 7.009639 8.170424 8.489850 7.733004 6.498149 45 H 5.364762 6.456113 6.741681 6.029266 4.846772 46 H 6.425410 7.411073 7.280355 6.125266 4.893871 47 H 6.780603 7.934254 8.075922 7.110725 5.798472 48 H 7.825686 8.926526 8.915930 7.805350 6.523523 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533500 5.463546 6.245168 7.015523 7.070495 33 H 3.044804 3.539028 3.907054 3.884097 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742964 4.022186 4.969725 5.021706 4.065963 36 H 7.287370 8.326582 9.605347 10.008488 9.167011 37 H 8.326552 9.166231 10.530195 11.147876 10.474785 38 H 10.060566 10.676132 12.062253 12.863706 12.365106 39 H 8.192088 8.270500 9.572261 10.686576 10.632311 40 H 5.931034 6.198447 7.549276 8.540969 8.353863 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746471 3.990463 4.917548 4.969189 4.034993 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347483 3.694262 4.800383 5.516684 5.290045 47 H 4.007628 4.731028 5.656761 5.990231 5.435544 48 H 2.667865 3.178202 3.938775 4.281115 3.911059 31 32 33 34 35 31 C 0.000000 32 H 6.376451 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966318 4.925198 0.000000 35 H 2.796644 7.125232 4.720373 3.515219 0.000000 36 H 7.805738 8.861633 8.518108 5.285754 5.201911 37 H 9.093260 8.518362 9.254921 5.684119 6.805438 38 H 11.009686 9.277456 10.904784 7.065686 8.938836 39 H 9.467775 7.466446 9.520776 5.037383 8.088533 40 H 7.143659 6.520076 7.581358 2.783197 5.628335 41 H 3.371841 5.124927 4.127990 3.185734 4.516322 42 H 3.388286 7.773935 4.646110 6.937071 6.028467 43 H 2.134547 7.863767 3.942467 6.556776 4.534098 44 H 2.799667 5.165071 2.694382 3.631116 2.580060 45 H 4.099123 4.604427 3.798656 2.526059 3.094579 46 H 4.288527 7.319745 6.177167 2.624130 3.062930 47 H 4.442094 8.545838 6.759371 3.894060 2.514812 48 H 3.111753 7.776599 5.647120 3.725545 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304728 0.000000 38 H 4.709151 2.464197 0.000000 39 H 6.294383 4.960129 4.302276 0.000000 40 H 4.753660 4.298181 4.959722 2.479205 0.000000 41 H 8.257327 8.866639 10.172177 7.450093 5.536497 42 H 11.070700 12.230962 13.937751 11.671787 9.566083 43 H 9.655790 11.097038 13.091902 11.581417 9.261000 44 H 5.955728 7.009068 8.973009 8.261441 6.070489 45 H 4.829031 5.474534 7.277542 6.601056 4.538361 46 H 5.804402 6.861046 8.438293 6.353395 4.009232 47 H 5.388533 6.968916 8.867555 7.527481 5.132985 48 H 6.710716 8.105472 9.918238 8.070858 5.680684 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484780 5.966498 4.506687 0.000000 45 H 4.552394 7.169195 6.066695 1.778074 0.000000 46 H 3.522747 6.479699 6.126841 4.755435 4.377607 47 H 4.896009 6.910721 6.020194 4.915412 4.848548 48 H 3.518277 5.183670 4.622100 4.442301 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359002 0.0722492 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923653812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000004 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 3.77D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002973 -0.000001202 2 9 -0.000001022 -0.000001304 -0.000000240 3 9 0.000001044 0.000002882 0.000000901 4 8 0.000000456 0.000000840 0.000000247 5 7 -0.000002095 0.000000649 0.000001016 6 7 -0.000002158 0.000001492 0.000001011 7 7 -0.000002692 0.000002188 0.000001752 8 7 0.000000562 -0.000000803 -0.000000587 9 7 0.000001274 0.000001267 0.000000140 10 6 -0.000002598 0.000002259 0.000001662 11 6 -0.000002639 0.000001028 0.000001256 12 6 -0.000001291 -0.000000176 0.000000288 13 6 -0.000000144 -0.000000006 0.000000014 14 6 0.000000546 -0.000001063 -0.000000637 15 6 0.000001826 -0.000000853 -0.000000860 16 6 0.000000579 -0.000001637 -0.000000684 17 6 0.000000105 -0.000002669 -0.000001116 18 6 0.000000433 -0.000001470 -0.000000850 19 6 0.000001064 0.000000807 -0.000000067 20 6 0.000000622 -0.000000933 -0.000000547 21 6 0.000000181 -0.000001482 -0.000000578 22 6 0.000000421 -0.000000943 -0.000000505 23 6 0.000001022 0.000000170 -0.000000154 24 6 0.000001387 0.000000751 0.000000024 25 6 0.000001260 0.000000179 -0.000000302 26 6 -0.000000024 0.000000405 0.000000176 27 6 0.000000489 0.000001466 0.000000508 28 6 0.000000494 0.000001886 0.000000575 29 6 0.000000077 0.000001176 0.000000478 30 6 -0.000000423 0.000000090 0.000000189 31 6 -0.000000404 -0.000000264 -0.000000046 32 1 -0.000002808 0.000002939 0.000001991 33 1 -0.000002620 0.000000856 0.000000997 34 1 0.000000502 0.000000552 0.000000084 35 1 0.000000112 -0.000001739 -0.000000755 36 1 0.000000020 -0.000003298 -0.000001384 37 1 -0.000000295 -0.000002303 -0.000000868 38 1 0.000000026 -0.000001310 -0.000000559 39 1 0.000001836 0.000001608 0.000000132 40 1 0.000001539 0.000000595 -0.000000196 41 1 0.000000866 0.000002019 0.000000593 42 1 0.000000123 0.000001504 0.000000597 43 1 -0.000000804 -0.000000460 0.000000044 44 1 -0.000001870 -0.000000902 0.000000131 45 1 -0.000001493 -0.000000581 0.000000165 46 1 0.000002275 -0.000000198 -0.000000714 47 1 0.000002288 -0.000001632 -0.000001314 48 1 0.000001950 -0.000000612 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 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 0.000000327 RMS 0.000000065 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= 3.27D-11 DEPred=-1.14D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00216 0.00285 0.00351 0.00654 Eigenvalues --- 0.00738 0.01000 0.01325 0.01500 0.01647 Eigenvalues --- 0.01770 0.01845 0.01918 0.02088 0.02101 Eigenvalues --- 0.02150 0.02160 0.02184 0.02195 0.02202 Eigenvalues --- 0.02206 0.02212 0.02220 0.02234 0.02245 Eigenvalues --- 0.02261 0.02268 0.02284 0.02299 0.02385 Eigenvalues --- 0.02491 0.02720 0.02871 0.03563 0.04439 Eigenvalues --- 0.04877 0.05081 0.05103 0.05451 0.05558 Eigenvalues --- 0.05667 0.05946 0.06682 0.06953 0.07636 Eigenvalues --- 0.08012 0.08473 0.08739 0.09453 0.13032 Eigenvalues --- 0.13749 0.15540 0.15841 0.15973 0.15991 Eigenvalues --- 0.15992 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16022 0.16043 0.16367 0.17081 0.17937 Eigenvalues --- 0.18885 0.19977 0.21636 0.21915 0.22025 Eigenvalues --- 0.22605 0.22937 0.23059 0.23582 0.24041 Eigenvalues --- 0.24290 0.24650 0.24855 0.24919 0.25052 Eigenvalues --- 0.25084 0.25253 0.25887 0.26485 0.27250 Eigenvalues --- 0.28227 0.29364 0.30090 0.30529 0.31145 Eigenvalues --- 0.33237 0.34002 0.34277 0.34539 0.34583 Eigenvalues --- 0.34690 0.34840 0.35003 0.35402 0.35467 Eigenvalues --- 0.35493 0.35503 0.35544 0.35572 0.35597 Eigenvalues --- 0.35743 0.35859 0.36098 0.36357 0.37671 Eigenvalues --- 0.38987 0.39496 0.40179 0.42431 0.42599 Eigenvalues --- 0.42979 0.43921 0.45638 0.45827 0.46326 Eigenvalues --- 0.46827 0.46970 0.47192 0.47614 0.47921 Eigenvalues --- 0.48064 0.49340 0.50047 0.50320 0.52288 Eigenvalues --- 0.53010 0.53711 0.54342 0.56382 0.60059 Eigenvalues --- 0.64807 0.68537 1.30336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.04860857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80469169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73979 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91253 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A41 2.15803 -0.00000 0.00000 0.00001 0.00001 2.15804 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12096 -0.00000 0.00000 -0.00001 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11259 0.00000 0.00000 -0.00001 -0.00001 -3.11260 D5 1.23695 0.00000 0.00000 -0.00002 -0.00002 1.23694 D6 -0.88285 -0.00000 0.00000 -0.00002 -0.00002 -0.88287 D7 -2.98104 0.00000 0.00000 -0.00002 -0.00002 -2.98106 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 0.00000 0.00002 0.00002 3.08474 D10 -0.00745 0.00000 0.00000 0.00000 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-0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000369 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.198840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947493 6.664926 2 9 0 -2.011506 10.803133 2.889741 3 9 0 2.350430 9.529471 -0.057396 4 8 0 1.107024 8.410671 4.442210 5 7 0 1.134179 11.170693 5.057490 6 7 0 2.182723 10.901427 5.860906 7 7 0 2.701744 12.555612 4.412702 8 7 0 -0.483063 7.355946 6.490671 9 7 0 3.712684 4.224979 12.039371 10 6 0 3.095488 11.756047 5.439315 11 6 0 1.462222 12.152982 4.199053 12 6 0 -0.086743 10.392941 5.137914 13 6 0 -0.044992 9.172807 4.182692 14 6 0 -1.330244 8.307953 4.366115 15 6 0 -1.303579 7.079371 3.446963 16 6 0 -1.463246 7.860840 5.798747 17 6 0 -2.194699 7.255963 8.035828 18 6 0 -0.876000 7.013153 7.769674 19 6 0 2.938078 4.698275 11.320503 20 6 0 0.107474 6.424447 8.696823 21 6 0 -0.143006 6.371992 10.074298 22 6 0 0.779588 5.803794 10.938404 23 6 0 1.975766 5.285758 10.427675 24 6 0 2.242416 5.340259 9.055341 25 6 0 1.310187 5.907546 8.199288 26 6 0 0.061078 9.664464 2.744103 27 6 0 1.175291 9.353172 1.965809 28 6 0 1.265835 9.842496 0.671810 29 6 0 0.286634 10.641017 0.103423 30 6 0 -0.829855 10.957615 0.870885 31 6 0 -0.920232 10.467499 2.162851 32 1 0 4.075908 11.808829 5.890959 33 1 0 0.774572 12.537115 3.457935 34 1 0 0.973779 7.975259 5.303784 35 1 0 -2.195499 8.928244 4.118766 36 1 0 -2.751215 7.051470 8.938385 37 1 0 -1.057111 6.792527 10.479344 38 1 0 0.584372 5.766319 12.004036 39 1 0 3.171417 4.937519 8.667891 40 1 0 1.505839 5.947251 7.134027 41 1 0 1.965608 8.736365 2.373606 42 1 0 0.399995 11.002648 -0.911414 43 1 0 -1.629132 11.578426 0.483686 44 1 0 -0.935009 11.038169 4.903687 45 1 0 -0.171291 10.052920 6.171588 46 1 0 -0.415655 6.478931 3.655559 47 1 0 -2.191450 6.465195 3.611190 48 1 0 -1.283113 7.386006 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660525 4.226023 4.800441 0.000000 5 N 5.455285 3.837912 5.507716 2.827901 0.000000 6 N 5.987582 5.140918 6.077556 3.061648 1.348119 7 N 7.641802 5.254076 5.409504 4.441231 2.188838 8 N 2.555508 5.214014 7.458558 2.799467 4.384265 9 N 9.343831 12.639391 13.278749 9.056839 10.180289 10 C 7.260376 5.787033 5.977172 4.017430 2.082105 11 C 6.584048 3.950085 5.078295 3.766986 1.345147 12 C 4.072483 2.987851 5.803158 2.416294 1.449833 13 C 4.022180 2.863017 4.882991 1.405468 2.479368 14 C 2.842624 2.978208 5.882765 2.440618 3.840138 15 C 3.723273 3.831196 5.624527 2.928119 5.027462 16 C 1.734123 4.173727 7.184906 2.957837 4.272143 17 C 1.716959 6.252855 9.556533 5.014860 5.939448 18 C 2.539534 6.282283 8.832029 4.117943 5.355548 19 C 8.188719 11.525859 12.375071 8.027799 9.185400 20 C 3.984518 7.575300 9.555542 4.800616 6.068419 21 C 4.696665 8.645471 10.901291 6.118758 7.058831 22 C 6.071687 9.877478 11.715624 7.007393 7.969597 23 C 6.755369 10.156782 11.317517 6.807759 8.011218 24 C 6.293538 9.271110 10.030113 5.656635 7.155764 25 C 4.977569 7.949321 9.075973 4.519131 6.132094 26 C 5.240819 2.369258 3.620463 2.355752 2.961761 27 C 6.417436 3.621009 2.346358 2.650572 3.586581 28 C 7.575746 4.072223 1.343902 4.036244 4.584281 29 C 7.801847 3.615424 2.349607 4.946975 5.053877 30 C 6.868934 2.344342 3.607701 4.795079 4.629308 31 C 5.549073 1.353476 4.062834 3.679101 3.618566 32 H 8.065721 6.861147 6.599673 4.739264 3.123405 33 H 6.731955 3.330430 4.887413 4.255216 2.134245 34 H 4.165584 4.768271 5.749174 0.974499 3.208923 35 H 2.834419 2.249348 6.202199 3.358446 4.122685 36 H 2.452825 7.155994 10.634442 6.078571 6.864811 37 H 4.417729 8.637008 11.407239 6.614292 7.305244 38 H 6.771101 10.732123 12.757681 8.027887 8.818392 39 H 7.120638 9.729087 9.893972 5.846442 7.485839 40 H 4.918534 7.346106 8.078503 3.670609 5.633336 41 H 6.582507 4.511691 2.585900 2.263264 3.717587 42 H 8.834305 4.505986 2.589168 5.989952 6.016235 43 H 7.291827 2.556636 4.508647 5.761175 5.359274 44 H 4.094775 2.295663 6.138618 3.359554 2.079124 45 H 3.531304 3.836630 6.740424 2.705886 2.048141 46 H 4.207396 4.672467 5.544642 2.582439 5.136149 47 H 3.481074 4.401202 6.593708 3.918598 5.940817 48 H 4.619238 3.528222 4.881591 3.307303 5.218796 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480341 6.441854 0.000000 9 N 9.224379 11.339644 7.628586 0.000000 10 C 1.319565 1.359512 5.768212 10.032878 0.000000 11 C 2.201651 1.320671 5.661025 11.374903 2.088868 12 C 2.435518 3.602601 3.348188 10.005474 3.474980 13 C 3.281347 4.363580 2.969791 10.016413 4.256153 14 C 4.615348 5.856765 2.477452 10.048913 5.712111 15 C 5.708724 6.853063 3.164474 10.350842 6.722540 16 C 4.747855 6.427219 1.301705 8.885670 6.006986 17 C 6.097665 8.073938 2.308074 7.753219 7.414763 18 C 5.302627 7.401916 1.381215 6.860047 6.610471 19 C 8.298003 10.464765 6.488043 1.157927 9.188324 20 C 5.691435 7.916761 2.466481 5.385892 6.925715 21 C 6.608893 8.853441 3.731781 4.830893 7.807621 22 C 7.330460 9.584702 4.877068 3.508253 8.428089 23 C 7.241129 9.463494 5.082472 2.596093 8.246342 24 C 6.413624 8.592229 4.250737 3.508557 7.413886 25 C 5.582848 7.776338 2.869317 4.832107 6.708927 26 C 3.968111 4.256298 4.434199 11.372081 4.565799 27 C 4.310892 4.309636 5.216649 11.585050 4.639634 28 C 5.374824 4.839123 6.565114 12.913753 5.453294 29 C 6.067254 5.297954 7.223646 13.977490 6.132267 30 C 5.829159 5.250739 6.683882 13.809349 6.075884 31 C 4.846878 4.747710 5.348168 12.568954 5.340559 32 H 2.099627 2.152035 6.400941 9.769835 1.080737 33 H 3.229958 2.150794 6.133812 12.303054 3.150013 34 H 3.214715 4.975894 1.978545 8.181341 4.337554 35 H 5.108554 6.101408 3.321218 10.943642 6.142871 36 H 6.974008 8.972856 3.350899 7.706306 8.280125 37 H 6.979223 9.173128 4.068966 5.637103 8.202591 38 H 8.164687 10.402217 5.836397 3.487594 9.234614 39 H 6.665199 8.738567 4.893291 3.488203 7.544653 40 H 5.159735 7.246118 2.520726 5.647901 6.256288 41 H 4.110460 4.391634 4.985155 10.808880 4.449008 42 H 7.003761 6.004661 8.298740 14.987780 6.940105 43 H 6.625938 5.928621 7.431466 14.701770 6.849222 44 H 3.264233 3.971104 4.035039 10.905897 4.128819 45 H 2.521482 4.196603 2.733621 9.136796 3.756156 46 H 5.583332 6.871499 2.968427 9.613105 6.584669 47 H 6.623803 7.853595 3.464597 10.531458 7.699797 48 H 6.029630 6.830794 4.169468 11.308884 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339671 1.550136 0.000000 14 C 4.755000 2.547380 1.559964 0.000000 15 C 5.827248 3.914046 2.551041 1.534590 0.000000 16 C 5.435059 2.956856 2.518797 1.506663 2.483360 17 C 7.216281 4.762565 4.810633 3.914174 4.677923 18 C 6.680903 4.355692 4.268620 3.669749 4.344311 19 C 10.414695 8.933262 8.936917 8.922548 9.254940 20 C 7.408197 5.334088 5.287164 4.936563 5.475493 21 C 8.397328 6.367031 6.524200 6.143357 6.765271 22 C 9.284236 7.446911 7.594065 7.342832 7.879617 23 C 9.285378 7.636677 7.628396 7.536967 7.918427 24 C 8.402705 6.804470 6.607826 6.599996 6.859482 25 C 7.418252 5.607334 5.350839 5.237084 5.548832 26 C 3.205121 2.506563 1.523980 2.531170 3.006494 27 C 3.592860 3.568767 2.536965 3.623763 3.675429 28 C 4.221179 4.698781 3.806973 4.768893 4.683826 29 C 4.521308 5.054409 4.348109 5.121331 5.137447 30 C 4.214169 4.367907 3.843126 4.414491 4.679890 31 C 3.558518 3.090512 2.553827 3.112254 3.643530 32 H 3.132466 4.460883 5.181564 6.618743 7.568340 33 H 1.081515 2.856864 3.537729 4.810494 5.840017 34 H 4.348837 2.645262 1.931026 2.509668 3.071930 35 H 4.876915 2.762400 2.165313 1.092982 2.159901 36 H 8.138781 5.719128 5.868589 4.950107 5.679098 37 H 8.632704 6.514251 6.807198 6.304180 7.042543 38 H 10.123135 8.306603 8.554162 8.274267 8.860698 39 H 8.657642 7.268973 6.957008 7.080258 7.202166 40 H 6.864916 5.126884 4.638929 4.612766 4.771683 41 H 3.906267 3.820705 2.739669 3.875083 3.819071 42 H 5.344947 6.099428 5.431045 6.173121 6.106530 43 H 4.867292 5.044421 4.688193 5.085134 5.397082 44 H 2.736062 1.091209 2.188959 2.810565 4.234380 45 H 3.312027 1.091441 2.178590 2.765467 4.188991 46 H 6.001389 4.198219 2.769879 2.164876 1.091993 47 H 6.785708 4.710401 3.502151 2.169642 1.092016 48 H 5.788079 4.239783 2.812100 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224407 1.367027 0.000000 19 C 7.737135 6.608802 5.702126 0.000000 20 C 3.595724 2.535416 1.474245 4.227965 0.000000 21 C 4.715934 3.024270 2.501931 3.721215 1.401046 22 C 5.973091 4.402286 3.774171 2.455047 2.421081 23 C 6.315443 5.195712 4.263969 1.438167 2.789799 24 C 5.539916 4.939364 3.765107 2.455005 2.421152 25 C 4.155705 3.758880 2.487237 3.722143 1.400445 26 C 3.861020 6.236326 5.758813 10.319632 6.777517 27 C 4.886752 7.252603 6.585464 10.596499 7.417830 28 C 6.136802 8.537811 7.935510 11.943788 8.799187 29 C 6.574814 8.974333 8.560638 12.968008 9.573823 30 C 5.854488 8.179330 7.946962 12.750340 9.092497 31 C 4.506581 6.813963 6.585661 11.490565 7.752111 32 H 6.802746 8.040496 7.144891 9.018569 7.253476 33 H 5.688126 7.593697 7.199280 11.311416 8.078098 34 H 2.489412 4.245080 3.229233 7.127272 3.829911 35 H 2.120821 4.259096 4.328716 9.803636 5.703620 36 H 3.488735 1.079878 2.209929 6.601520 2.936599 37 H 4.818114 2.734895 2.724663 4.588571 2.160815 38 H 6.861878 5.068427 4.649419 2.673549 3.405616 39 H 6.185296 5.879616 4.636446 2.673581 3.405809 40 H 3.776276 4.027400 2.685768 4.597590 2.150691 41 H 4.924955 7.180564 6.337329 9.864017 6.984318 42 H 7.639953 10.041076 9.638751 13.993097 10.647239 43 H 6.488285 8.720000 8.631023 13.624702 9.850630 44 H 3.342990 5.069735 4.941469 9.816852 6.063091 45 H 2.571647 3.923333 3.505806 8.053057 4.429484 46 H 2.756879 4.791194 4.174118 8.553925 5.068627 47 H 2.695091 4.494746 4.395869 9.426960 5.581252 48 H 3.437676 5.711750 5.399180 10.229335 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791592 2.429127 1.399061 0.000000 25 C 2.417260 2.791963 2.407348 1.386972 0.000000 26 C 8.038270 9.086671 9.048556 7.955420 6.740456 27 C 8.739161 9.657231 9.422727 8.216063 7.123678 28 C 10.121068 11.043120 10.790958 9.565953 8.494041 29 C 10.854838 11.875965 11.752538 10.585838 9.433792 30 C 10.305460 11.423971 11.461837 10.391288 9.153604 31 C 8.942497 10.082155 10.175685 9.154089 7.887110 32 H 8.053494 8.508988 8.218446 7.430842 6.913952 33 H 9.089936 10.064544 10.129280 9.234731 8.168139 34 H 5.155141 6.041681 5.872959 4.756769 3.573870 35 H 6.798199 8.069745 8.394611 7.545760 6.169693 36 H 2.924849 4.245390 5.261185 5.279988 4.283668 37 H 1.084666 2.135835 3.386941 3.876048 3.403814 38 H 2.149374 1.084013 2.156810 3.409609 3.875933 39 H 3.875705 3.409766 2.155850 1.084140 2.150515 40 H 3.397689 3.875733 3.392126 2.145328 1.083807 41 H 8.326894 9.130300 8.762124 7.500383 6.509252 42 H 11.934140 12.945669 12.796125 11.610055 10.478235 43 H 11.013418 12.183983 12.307554 11.286137 10.016436 44 H 7.009686 8.170454 8.489834 7.732945 6.498090 45 H 5.364809 6.456142 6.741659 6.029195 4.846696 46 H 6.425418 7.411090 7.280392 6.125322 4.893924 47 H 6.780603 7.934266 8.075966 7.110797 5.798541 48 H 7.825694 8.926540 8.915958 7.805389 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444370 2.791721 2.382233 1.391322 0.000000 31 C 1.394879 2.381547 2.718956 2.393298 1.384759 32 H 5.533521 5.463573 6.245198 7.015551 7.070518 33 H 3.044790 3.538998 3.907020 3.884073 3.429553 34 H 3.199751 3.616812 5.002705 5.884062 5.638984 35 H 2.742966 4.022190 4.969728 5.021709 4.065964 36 H 7.287377 8.326590 9.605352 10.008493 9.167015 37 H 8.326603 9.166286 10.530248 11.147926 10.474831 38 H 10.060603 10.676174 12.062295 12.863744 12.365138 39 H 8.192037 8.270454 9.572218 10.686532 10.632264 40 H 5.930973 6.198390 7.549224 8.540919 8.353811 41 H 2.150784 1.082290 2.146933 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165905 43 H 3.410212 3.874691 3.380780 2.166447 1.083593 44 H 2.746462 3.990452 4.917533 4.969172 4.034977 45 H 3.457245 4.471186 5.688336 6.113769 5.417530 46 H 3.347484 3.694269 4.800389 5.516687 5.290045 47 H 4.007624 4.731029 5.656761 5.990227 5.435536 48 H 2.667857 3.178201 3.938774 4.281111 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972021 4.165192 0.000000 34 H 4.434411 4.966311 4.925177 0.000000 35 H 2.796644 7.125236 4.720378 3.515220 0.000000 36 H 7.805743 8.861652 8.518146 5.285764 5.201906 37 H 9.093306 8.518477 9.255027 5.684170 6.805451 38 H 11.009716 9.277525 10.904847 7.065722 8.938844 39 H 9.467724 7.466214 9.520628 5.037329 8.088523 40 H 7.143602 6.519859 7.581207 2.783108 5.628323 41 H 3.371841 5.124955 4.127957 3.185741 4.516328 42 H 3.388287 7.773966 4.646085 6.937074 6.028470 43 H 2.134548 7.863788 3.942465 6.556776 4.534098 44 H 2.799654 5.165066 2.694384 3.631111 2.580062 45 H 4.099117 4.604419 3.798657 2.526053 3.094574 46 H 4.288526 7.319766 6.177159 2.624151 3.062931 47 H 4.442085 8.545850 6.759363 3.894078 2.514809 48 H 3.111744 7.776613 5.647103 3.725555 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709137 2.464195 0.000000 39 H 6.294404 4.960127 4.302275 0.000000 40 H 4.753685 4.298180 4.959720 2.479203 0.000000 41 H 8.257337 8.866697 10.172225 7.450049 5.536438 42 H 11.070703 12.231011 13.937790 11.671746 9.566036 43 H 9.655793 11.097082 13.091931 11.581370 9.260951 44 H 5.955767 7.009161 8.973064 8.261349 6.070387 45 H 4.829066 5.474632 7.277598 6.600950 4.538234 46 H 5.804387 6.861039 8.438302 6.353464 4.009310 47 H 5.388513 6.968889 8.867552 7.527573 5.133088 48 H 6.710703 8.105469 9.918247 8.070907 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528869 0.000000 44 H 4.484773 5.966481 4.506672 0.000000 45 H 4.552397 7.169188 6.066687 1.778076 0.000000 46 H 3.522758 6.479702 6.126839 4.755440 4.377615 47 H 4.896015 6.910717 6.020185 4.915413 4.848551 48 H 3.518280 5.183667 4.622093 4.442294 4.752112 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926275490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000018 -0.000021 0.000027 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 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2291 269. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 -0.000002917 -0.000001066 2 9 -0.000001382 -0.000001144 -0.000000370 3 9 0.000000672 0.000002953 0.000001170 4 8 0.000000450 0.000001291 0.000000342 5 7 -0.000003182 0.000000590 0.000001308 6 7 -0.000002034 0.000002023 0.000001505 7 7 -0.000003295 0.000002573 0.000002185 8 7 0.000001144 -0.000000840 -0.000000693 9 7 0.000001440 0.000001109 0.000000262 10 6 -0.000001874 0.000001657 0.000001036 11 6 -0.000002354 0.000000681 0.000000599 12 6 -0.000000303 0.000000408 0.000000124 13 6 -0.000000108 -0.000000927 0.000000732 14 6 0.000000884 -0.000000493 -0.000000555 15 6 0.000001322 -0.000001322 -0.000001103 16 6 -0.000000145 -0.000001622 -0.000000504 17 6 0.000000084 -0.000002652 -0.000000989 18 6 0.000000264 -0.000001323 -0.000001230 19 6 0.000000666 0.000001111 -0.000000459 20 6 0.000000224 -0.000000810 -0.000000287 21 6 0.000000136 -0.000001403 -0.000000255 22 6 0.000000016 -0.000000715 -0.000000417 23 6 0.000001325 -0.000000044 0.000000275 24 6 0.000001129 0.000000940 -0.000000804 25 6 0.000002130 -0.000000311 -0.000000414 26 6 0.000000480 0.000000402 -0.000000208 27 6 0.000000226 0.000001356 0.000000856 28 6 0.000001030 0.000001875 -0.000000231 29 6 -0.000000082 0.000001209 0.000000754 30 6 -0.000000549 0.000000106 0.000000285 31 6 -0.000000249 -0.000000163 -0.000000738 32 1 -0.000002762 0.000002878 0.000002148 33 1 -0.000002570 0.000001060 0.000001192 34 1 0.000000458 0.000000518 -0.000000113 35 1 0.000000188 -0.000001961 -0.000000655 36 1 0.000000039 -0.000003422 -0.000001316 37 1 -0.000000246 -0.000002220 -0.000000816 38 1 -0.000000047 -0.000001249 -0.000000502 39 1 0.000001945 0.000001515 0.000000080 40 1 0.000001557 0.000000539 -0.000000175 41 1 0.000000831 0.000002002 0.000000734 42 1 0.000000212 0.000001491 0.000000558 43 1 -0.000000876 -0.000000451 0.000000111 44 1 -0.000001826 -0.000001168 0.000000441 45 1 -0.000001793 -0.000000691 0.000000124 46 1 0.000002381 -0.000000158 -0.000000686 47 1 0.000002492 -0.000001571 -0.000001334 48 1 0.000001979 -0.000000708 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003422 RMS 0.000001294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000870 RMS 0.000000199 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 20 50 DE= 7.59D-11 DEPred=-4.20D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00239 0.00280 0.00383 0.00631 Eigenvalues --- 0.00755 0.01015 0.01292 0.01417 0.01656 Eigenvalues --- 0.01778 0.01852 0.01944 0.02096 0.02110 Eigenvalues --- 0.02151 0.02160 0.02181 0.02194 0.02202 Eigenvalues --- 0.02210 0.02212 0.02228 0.02234 0.02247 Eigenvalues --- 0.02259 0.02266 0.02281 0.02287 0.02422 Eigenvalues --- 0.02492 0.02717 0.03076 0.03513 0.04425 Eigenvalues --- 0.04846 0.05016 0.05291 0.05475 0.05553 Eigenvalues --- 0.05663 0.05961 0.06721 0.07246 0.07742 Eigenvalues --- 0.07880 0.08516 0.08724 0.09457 0.12926 Eigenvalues --- 0.13788 0.15661 0.15890 0.15960 0.15985 Eigenvalues --- 0.15995 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16017 0.16024 0.16382 0.17195 0.17662 Eigenvalues --- 0.18971 0.20098 0.21587 0.21783 0.22028 Eigenvalues --- 0.22637 0.22976 0.23213 0.23631 0.24006 Eigenvalues --- 0.24456 0.24642 0.24853 0.24911 0.25061 Eigenvalues --- 0.25148 0.25271 0.25942 0.26566 0.27696 Eigenvalues --- 0.28115 0.29441 0.30116 0.30580 0.31024 Eigenvalues --- 0.33193 0.34094 0.34444 0.34543 0.34590 Eigenvalues --- 0.34648 0.34910 0.34994 0.35391 0.35465 Eigenvalues --- 0.35494 0.35506 0.35541 0.35580 0.35587 Eigenvalues --- 0.35743 0.35851 0.36098 0.36733 0.37479 Eigenvalues --- 0.39172 0.39460 0.40084 0.42333 0.42566 Eigenvalues --- 0.43027 0.43953 0.45656 0.45820 0.46249 Eigenvalues --- 0.46679 0.46835 0.47046 0.47429 0.47643 Eigenvalues --- 0.48066 0.49140 0.50053 0.51066 0.52134 Eigenvalues --- 0.53216 0.53712 0.54262 0.56451 0.60055 Eigenvalues --- 0.64849 0.68224 1.30060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.56730206D-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: 0.48980 0.51020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.750572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947472 6.664921 2 9 0 -2.011511 10.803134 2.889729 3 9 0 2.350439 9.529465 -0.057384 4 8 0 1.107023 8.410686 4.442221 5 7 0 1.134165 11.170702 5.057507 6 7 0 2.182705 10.901434 5.860927 7 7 0 2.701747 12.555597 4.412707 8 7 0 -0.483063 7.355953 6.490670 9 7 0 3.712692 4.224982 12.039358 10 6 0 3.095482 11.756036 5.439327 11 6 0 1.462222 12.152978 4.199057 12 6 0 -0.086755 10.392951 5.137921 13 6 0 -0.044996 9.172815 4.182698 14 6 0 -1.330247 8.307958 4.366116 15 6 0 -1.303576 7.079376 3.446960 16 6 0 -1.463251 7.860840 5.798746 17 6 0 -2.194703 7.255942 8.035822 18 6 0 -0.876000 7.013150 7.769670 19 6 0 2.938084 4.698279 11.320493 20 6 0 0.107476 6.424449 8.696818 21 6 0 -0.142988 6.372025 10.074298 22 6 0 0.779607 5.803828 10.938403 23 6 0 1.975771 5.285762 10.427667 24 6 0 2.242406 5.340233 9.055329 25 6 0 1.310176 5.907520 8.199277 26 6 0 0.061079 9.664471 2.744108 27 6 0 1.175294 9.353176 1.965819 28 6 0 1.265843 9.842493 0.671816 29 6 0 0.286642 10.641010 0.103423 30 6 0 -0.829850 10.957610 0.870879 31 6 0 -0.920231 10.467500 2.162846 32 1 0 4.075901 11.808811 5.890973 33 1 0 0.774577 12.537115 3.457938 34 1 0 0.973775 7.975269 5.303792 35 1 0 -2.195503 8.928247 4.118766 36 1 0 -2.751219 7.051434 8.938376 37 1 0 -1.057080 6.792585 10.479347 38 1 0 0.584405 5.766375 12.004038 39 1 0 3.171395 4.937472 8.667875 40 1 0 1.505814 5.947202 7.134013 41 1 0 1.965610 8.736372 2.373623 42 1 0 0.400007 11.002636 -0.911415 43 1 0 -1.629127 11.578418 0.483674 44 1 0 -0.935022 11.038175 4.903691 45 1 0 -0.171313 10.052925 6.171593 46 1 0 -0.415646 6.478944 3.655553 47 1 0 -2.191441 6.465192 3.611191 48 1 0 -1.283117 7.386012 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828284 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660527 4.226025 4.800437 0.000000 5 N 5.455294 3.837922 5.507730 2.827898 0.000000 6 N 5.987585 5.140927 6.077568 3.061641 1.348119 7 N 7.641813 5.254083 5.409492 4.441206 2.188839 8 N 2.555509 5.214018 7.458545 2.799460 4.384255 9 N 9.343828 12.639395 13.278721 9.056827 10.180279 10 C 7.260381 5.787041 5.977168 4.017407 2.082106 11 C 6.584061 3.950094 5.078291 3.766967 1.345147 12 C 4.072495 2.987860 5.803164 2.416294 1.449831 13 C 4.022186 2.863022 4.882992 1.405467 2.479368 14 C 2.842627 2.978212 5.882761 2.440620 3.840137 15 C 3.723270 3.831194 5.624517 2.928125 5.027464 16 C 1.734123 4.173735 7.184901 2.957837 4.272142 17 C 1.716959 6.252872 9.556527 5.014857 5.939451 18 C 2.539534 6.282292 8.832017 4.117937 5.355543 19 C 8.188716 11.525863 12.375046 8.027788 9.185390 20 C 3.984518 7.575307 9.555526 4.800607 6.068411 21 C 4.696666 8.645470 10.901266 6.118738 7.058798 22 C 6.071688 9.877477 11.715597 7.007374 7.969567 23 C 6.755367 10.156787 11.317495 6.807749 8.011208 24 C 6.293535 9.271123 10.030098 5.656637 7.155777 25 C 4.977567 7.949336 9.075962 4.519135 6.132112 26 C 5.240826 2.369259 3.620463 2.355751 2.961767 27 C 6.417438 3.621010 2.346358 2.650569 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584295 29 C 7.801856 3.615423 2.349607 4.946973 5.053891 30 C 6.868947 2.344342 3.607702 4.795079 4.629322 31 C 5.549086 1.353477 4.062833 3.679102 3.618577 32 H 8.065722 6.861154 6.599666 4.739238 3.123405 33 H 6.731974 3.330440 4.887411 4.255202 2.134246 34 H 4.165584 4.768276 5.749168 0.974499 3.208922 35 H 2.834425 2.249353 6.202200 3.358447 4.122685 36 H 2.452826 7.156016 10.634437 6.078569 6.864818 37 H 4.417732 8.636999 11.407208 6.614264 7.305192 38 H 6.771103 10.732118 12.757649 8.027863 8.818349 39 H 7.120634 9.729105 9.893964 5.846452 7.485869 40 H 4.918530 7.346128 8.078502 3.670631 5.633379 41 H 6.582504 4.511691 2.585901 2.263259 3.717593 42 H 8.834314 4.505986 2.589168 5.989950 6.016250 43 H 7.291841 2.556634 4.508647 5.761175 5.359287 44 H 4.094790 2.295674 6.138626 3.359554 2.079125 45 H 3.531309 3.836636 6.740430 2.705886 2.048142 46 H 4.207396 4.672461 5.544619 2.582440 5.136145 47 H 3.481065 4.401207 6.593701 3.918599 5.940818 48 H 4.619234 3.528215 4.881588 3.307316 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480327 6.441836 0.000000 9 N 9.224363 11.339620 7.628584 0.000000 10 C 1.319565 1.359512 5.768192 10.032853 0.000000 11 C 2.201651 1.320671 5.661013 11.374887 2.088868 12 C 2.435517 3.602599 3.348185 10.005472 3.474979 13 C 3.281345 4.363567 2.969784 10.016405 4.256142 14 C 4.615345 5.856756 2.477450 10.048909 5.712101 15 C 5.708723 6.853049 3.164475 10.350836 6.722528 16 C 4.747849 6.427213 1.301705 8.885667 6.006978 17 C 6.097662 8.073942 2.308075 7.753215 7.414761 18 C 5.302615 7.401905 1.381215 6.860045 6.610457 19 C 8.297987 10.464742 6.488041 1.157927 9.188298 20 C 5.691419 7.916744 2.466481 5.385889 6.925695 21 C 6.608850 8.853401 3.731777 4.830892 7.807575 22 C 7.330418 9.584661 4.877065 3.508253 8.428042 23 C 7.241113 9.463472 5.082471 2.596092 8.246317 24 C 6.413635 8.592230 4.250739 3.508555 7.413888 25 C 5.582864 7.776344 2.869322 4.832105 6.708933 26 C 3.968115 4.256286 4.434193 11.372071 4.565792 27 C 4.310899 4.309620 5.216639 11.585031 4.639625 28 C 5.374836 4.839114 6.565105 12.913733 5.453291 29 C 6.067267 5.297953 7.223639 13.977474 6.132270 30 C 5.829170 5.250742 6.683879 13.809341 6.075890 31 C 4.846887 4.747710 5.348167 12.568949 5.340562 32 H 2.099626 2.152036 6.400917 9.769802 1.080737 33 H 3.229959 2.150793 6.133804 12.303042 3.150014 34 H 3.214709 4.975875 1.978537 8.181331 4.337535 35 H 5.108551 6.101404 3.321217 10.943639 6.142865 36 H 6.974009 8.972867 3.350900 7.706300 8.280129 37 H 6.979159 9.173071 4.068959 5.637104 8.202526 38 H 8.164631 10.402162 5.836392 3.487596 9.234553 39 H 6.665231 8.738585 4.893296 3.488200 7.544674 40 H 5.159781 7.246148 2.520735 5.647899 6.256321 41 H 4.110464 4.391611 4.985141 10.808856 4.448991 42 H 7.003776 6.004663 8.298733 14.987762 6.940109 43 H 6.625950 5.928630 7.431464 14.701764 6.849231 44 H 3.264234 3.971112 4.035037 10.905897 4.128825 45 H 2.521484 4.196608 2.733616 9.136798 3.756161 46 H 5.583325 6.871473 2.968430 9.613101 6.584646 47 H 6.623798 7.853582 3.464593 10.531445 7.699783 48 H 6.029636 6.830785 4.169470 11.308881 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754994 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551043 1.534591 0.000000 16 C 5.435057 2.956859 2.518797 1.506663 2.483360 17 C 7.216289 4.762573 4.810634 3.914175 4.677919 18 C 6.680897 4.355693 4.268616 3.669748 4.344309 19 C 10.414679 8.933260 8.936909 8.922544 9.254935 20 C 7.408187 5.334087 5.287158 4.936561 5.475491 21 C 8.397296 6.367011 6.524184 6.143351 6.765273 22 C 9.284204 7.446893 7.594049 7.342827 7.879618 23 C 9.285363 7.636675 7.628389 7.536964 7.918424 24 C 8.402711 6.804486 6.607830 6.599996 6.859475 25 C 7.418263 5.607353 5.350845 5.237085 5.548825 26 C 3.205113 2.506567 1.523982 2.531170 3.006492 27 C 3.592850 3.568772 2.536965 3.623760 3.675424 28 C 4.221177 4.698789 3.806975 4.768892 4.683818 29 C 4.521311 5.054417 4.348111 5.121329 5.137438 30 C 4.214175 4.367915 3.843129 4.414491 4.679883 31 C 3.558521 3.090519 2.553830 3.112255 3.643526 32 H 3.132467 4.460880 5.181551 6.618731 7.568324 33 H 1.081515 2.856864 3.537724 4.810492 5.840013 34 H 4.348824 2.645264 1.931026 2.509668 3.071933 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138795 5.719140 5.868592 4.950109 5.679093 37 H 8.632656 6.514215 6.807172 6.304171 7.042547 38 H 10.123091 8.306577 8.554141 8.274260 8.860701 39 H 8.657663 7.269001 6.957019 7.080261 7.202158 40 H 6.864949 5.126923 4.638949 4.612772 4.771671 41 H 3.906252 3.820706 2.739666 3.875079 3.819066 42 H 5.344952 6.099436 5.431047 6.173119 6.106521 43 H 4.867302 5.044428 4.688196 5.085134 5.397075 44 H 2.736069 1.091208 2.188960 2.810565 4.234381 45 H 3.312031 1.091441 2.178589 2.765463 4.188990 46 H 6.001370 4.198218 2.769874 2.164876 1.091994 47 H 6.785702 4.710403 3.502152 2.169643 1.092016 48 H 5.788075 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455046 2.421081 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455003 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861021 6.236329 5.758810 10.319622 6.777511 27 C 4.886749 7.252600 6.585455 10.596481 7.417819 28 C 6.136800 8.537810 7.935502 11.943770 8.799176 29 C 6.574814 8.974336 8.560633 12.967993 9.573815 30 C 5.854490 8.179338 7.946962 12.750333 9.092495 31 C 4.506586 6.813972 6.585663 11.490561 7.752112 32 H 6.802734 8.040490 7.144872 9.018535 7.253450 33 H 5.688128 7.593709 7.199279 11.311405 8.078092 34 H 2.489411 4.245076 3.229225 7.127262 3.829902 35 H 2.120821 4.259099 4.328716 9.803632 5.703620 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818108 2.734905 2.724663 4.588571 2.160816 38 H 6.861874 5.068431 4.649420 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673579 3.405810 40 H 3.776281 4.027393 2.685767 4.597588 2.150692 41 H 4.924948 7.180555 6.337315 9.863994 6.984300 42 H 7.639953 10.041080 9.638746 13.993081 10.647231 43 H 6.488288 8.720011 8.631025 13.624697 9.850631 44 H 3.342994 5.069746 4.941472 9.816852 6.063092 45 H 2.571645 3.923337 3.505805 8.053059 4.429484 46 H 2.756881 4.791193 4.174118 8.553922 5.068628 47 H 2.695086 4.494736 4.395860 9.426948 5.581244 48 H 3.437677 5.711747 5.399179 10.229333 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038255 9.086656 9.048548 7.955421 6.740460 27 C 8.739140 9.657210 9.422712 8.216057 7.123675 28 C 10.121048 11.043099 10.790942 9.565945 8.494036 29 C 10.854822 11.875948 11.752526 10.585833 9.433791 30 C 10.305450 11.423960 11.461831 10.391289 9.153608 31 C 8.942488 10.082146 10.175682 9.154094 7.887118 32 H 8.053439 8.508932 8.218413 7.430838 6.913953 33 H 9.089911 10.064518 10.129270 9.234739 8.168151 34 H 5.155122 6.041664 5.872950 4.756770 3.573876 35 H 6.798194 8.069741 8.394608 7.545762 6.169696 36 H 2.924856 4.245393 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149373 1.084013 2.156811 3.409612 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326867 9.130272 8.762103 7.500371 6.509243 42 H 11.934123 12.945651 12.796112 11.610048 10.478231 43 H 11.013410 12.183975 12.307551 11.286141 10.016442 44 H 7.009669 8.170440 8.489834 7.732961 6.498109 45 H 5.364787 6.456126 6.741661 6.029215 4.846721 46 H 6.425424 7.411094 7.280391 6.125315 4.893917 47 H 6.780604 7.934265 8.075956 7.110778 5.798522 48 H 7.825696 8.926542 8.915957 7.805386 6.523555 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533513 5.463562 6.245193 7.015553 7.070523 33 H 3.044785 3.538992 3.907020 3.884078 3.429563 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742968 4.022190 4.969731 5.021711 4.065968 36 H 7.287382 8.326588 9.605353 10.008499 9.167027 37 H 8.326580 9.166258 10.530222 11.147904 10.474814 38 H 10.060583 10.676148 12.062269 12.863723 12.365123 39 H 8.192046 8.270455 9.572216 10.686534 10.632271 40 H 5.930988 6.198398 7.549229 8.540926 8.353823 41 H 2.150782 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694252 4.800370 5.516668 5.290030 47 H 4.007625 4.731026 5.656757 5.990224 5.435536 48 H 2.667860 3.178203 3.938772 4.281105 3.911044 31 32 33 34 35 31 C 0.000000 32 H 6.376471 0.000000 33 H 2.972027 4.165193 0.000000 34 H 4.434412 4.966289 4.925170 0.000000 35 H 2.796648 7.125228 4.720381 3.515220 0.000000 36 H 7.805756 8.861652 8.518165 5.285759 5.201912 37 H 9.093289 8.518404 9.254987 5.684144 6.805442 38 H 11.009702 9.277453 10.904811 7.065700 8.938838 39 H 9.467736 7.466232 9.520649 5.037341 8.088527 40 H 7.143618 6.519890 7.581239 2.783133 5.628329 41 H 3.371840 5.124936 4.127947 3.185734 4.516326 42 H 3.388286 7.773970 4.646093 6.937071 6.028473 43 H 2.134547 7.863798 3.942479 6.556776 4.534102 44 H 2.799664 5.165071 2.694392 3.631113 2.580061 45 H 4.099122 4.604423 3.798661 2.526057 3.094567 46 H 4.288515 7.319740 6.177145 2.624151 3.062930 47 H 4.442088 8.545833 6.759363 3.894075 2.514813 48 H 3.111739 7.776605 5.647102 3.725564 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709144 2.464195 0.000000 39 H 6.294392 4.960129 4.302277 0.000000 40 H 4.753671 4.298181 4.959722 2.479203 0.000000 41 H 8.257328 8.866664 10.172192 7.450045 5.536442 42 H 11.070710 12.230989 13.937767 11.671744 9.566041 43 H 9.655809 11.097068 13.091919 11.581378 9.260964 44 H 5.955784 7.009128 8.973040 8.261376 6.070422 45 H 4.829074 5.474592 7.277571 6.600984 4.538279 46 H 5.804384 6.861048 8.438309 6.353454 4.009295 47 H 5.388500 6.968897 8.867556 7.527550 5.133058 48 H 6.710698 8.105472 9.918249 8.070903 5.680727 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966492 4.506683 0.000000 45 H 4.552398 7.169195 6.066693 1.778073 0.000000 46 H 3.522741 6.479682 6.126825 4.755438 4.377614 47 H 4.896009 6.910714 6.020185 4.915416 4.848547 48 H 3.518285 5.183659 4.622083 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929116027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000029 0.000002 -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 3.66D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2949 2744. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000352 -0.000002936 -0.000001263 2 9 -0.000000875 -0.000001316 -0.000000313 3 9 0.000001126 0.000002904 0.000000783 4 8 0.000000597 0.000000804 0.000000289 5 7 -0.000002042 0.000000925 0.000000762 6 7 -0.000001778 0.000001236 0.000001007 7 7 -0.000002957 0.000001940 0.000001958 8 7 0.000000499 -0.000000988 -0.000000695 9 7 0.000001082 0.000001343 0.000000007 10 6 -0.000002596 0.000002507 0.000001691 11 6 -0.000002664 0.000001223 0.000001317 12 6 -0.000001508 -0.000000781 0.000000133 13 6 -0.000000458 0.000000419 -0.000000060 14 6 0.000000840 -0.000001141 -0.000000472 15 6 0.000001876 -0.000000787 -0.000000710 16 6 0.000000186 -0.000001595 -0.000000778 17 6 -0.000000023 -0.000002619 -0.000001111 18 6 0.000000464 -0.000001515 -0.000000592 19 6 0.000001361 0.000000706 0.000000164 20 6 0.000000739 -0.000000965 -0.000000479 21 6 0.000000225 -0.000001501 -0.000000772 22 6 0.000000511 -0.000000990 -0.000000697 23 6 0.000000912 0.000000190 -0.000000230 24 6 0.000001272 0.000000807 0.000000174 25 6 0.000001119 0.000000228 -0.000000236 26 6 0.000000020 0.000000358 0.000000063 27 6 0.000000668 0.000001400 0.000000337 28 6 0.000000234 0.000001814 0.000001011 29 6 0.000000292 0.000001242 0.000000237 30 6 -0.000000364 0.000000073 0.000000166 31 6 -0.000000730 -0.000000220 0.000000280 32 1 -0.000002801 0.000002965 0.000001987 33 1 -0.000002536 0.000000835 0.000001017 34 1 0.000000481 0.000000510 0.000000114 35 1 0.000000090 -0.000001716 -0.000000777 36 1 0.000000104 -0.000003297 -0.000001363 37 1 -0.000000343 -0.000002273 -0.000000871 38 1 0.000000031 -0.000001349 -0.000000537 39 1 0.000001849 0.000001629 0.000000146 40 1 0.000001537 0.000000647 -0.000000259 41 1 0.000000822 0.000002080 0.000000570 42 1 0.000000098 0.000001507 0.000000622 43 1 -0.000000853 -0.000000443 0.000000027 44 1 -0.000001900 -0.000000829 0.000000005 45 1 -0.000001410 -0.000000524 0.000000275 46 1 0.000002232 -0.000000164 -0.000000770 47 1 0.000002246 -0.000001687 -0.000001321 48 1 0.000001974 -0.000000655 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001260 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 0.000000089 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 51 DE= -9.41D-11 DEPred=-4.75D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00116 0.00138 0.00256 0.00348 0.00589 Eigenvalues --- 0.00748 0.00991 0.01302 0.01481 0.01657 Eigenvalues --- 0.01754 0.01829 0.01921 0.02099 0.02105 Eigenvalues --- 0.02151 0.02160 0.02183 0.02193 0.02204 Eigenvalues --- 0.02209 0.02212 0.02224 0.02234 0.02245 Eigenvalues --- 0.02261 0.02271 0.02281 0.02303 0.02421 Eigenvalues --- 0.02494 0.02711 0.02885 0.03601 0.04422 Eigenvalues --- 0.04859 0.04965 0.05183 0.05511 0.05584 Eigenvalues --- 0.05664 0.05972 0.06711 0.06998 0.07784 Eigenvalues --- 0.08008 0.08518 0.08768 0.09501 0.12960 Eigenvalues --- 0.14925 0.15666 0.15906 0.15979 0.15994 Eigenvalues --- 0.15998 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16024 0.16075 0.16389 0.17320 0.17870 Eigenvalues --- 0.19043 0.20265 0.21684 0.22020 0.22200 Eigenvalues --- 0.22748 0.23023 0.23165 0.23607 0.24082 Eigenvalues --- 0.24486 0.24673 0.24896 0.24919 0.25081 Eigenvalues --- 0.25215 0.25339 0.25940 0.26701 0.27814 Eigenvalues --- 0.28570 0.29422 0.30351 0.30668 0.31146 Eigenvalues --- 0.33259 0.34124 0.34410 0.34521 0.34592 Eigenvalues --- 0.34669 0.34869 0.35022 0.35393 0.35450 Eigenvalues --- 0.35494 0.35500 0.35548 0.35593 0.35621 Eigenvalues --- 0.35704 0.35834 0.36109 0.36461 0.37993 Eigenvalues --- 0.39210 0.39522 0.40195 0.42333 0.42597 Eigenvalues --- 0.43054 0.43933 0.45811 0.45888 0.46469 Eigenvalues --- 0.46955 0.47035 0.47275 0.47647 0.47694 Eigenvalues --- 0.48087 0.49449 0.50131 0.51327 0.52557 Eigenvalues --- 0.53281 0.53740 0.54323 0.56523 0.60056 Eigenvalues --- 0.64815 0.67957 1.30678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.52247340D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45555 0.54445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 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-0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 -0.00000 0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 0.00000 -0.00000 3.10938 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 3.14030 0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 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 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.423608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947476 6.664922 2 9 0 -2.011506 10.803139 2.889735 3 9 0 2.350432 9.529461 -0.057392 4 8 0 1.107023 8.410677 4.442215 5 7 0 1.134174 11.170696 5.057501 6 7 0 2.182720 10.901425 5.860913 7 7 0 2.701747 12.555604 4.412706 8 7 0 -0.483065 7.355952 6.490670 9 7 0 3.712689 4.224988 12.039365 10 6 0 3.095490 11.756035 5.439316 11 6 0 1.462222 12.152981 4.199059 12 6 0 -0.086746 10.392944 5.137920 13 6 0 -0.044994 9.172810 4.182696 14 6 0 -1.330247 8.307957 4.366116 15 6 0 -1.303581 7.079375 3.446962 16 6 0 -1.463251 7.860840 5.798747 17 6 0 -2.194704 7.255946 8.035823 18 6 0 -0.876002 7.013150 7.769671 19 6 0 2.938082 4.698283 11.320498 20 6 0 0.107474 6.424449 8.696820 21 6 0 -0.143001 6.372004 10.074297 22 6 0 0.779594 5.803807 10.938402 23 6 0 1.975769 5.285765 10.427671 24 6 0 2.242415 5.340258 9.055336 25 6 0 1.310186 5.907543 8.199283 26 6 0 0.061078 9.664468 2.744106 27 6 0 1.175291 9.353171 1.965813 28 6 0 1.265838 9.842491 0.671812 29 6 0 0.286639 10.641014 0.103423 30 6 0 -0.829850 10.957615 0.870882 31 6 0 -0.920230 10.467502 2.162849 32 1 0 4.075912 11.808811 5.890958 33 1 0 0.774572 12.537120 3.457946 34 1 0 0.973774 7.975259 5.303785 35 1 0 -2.195501 8.928248 4.118768 36 1 0 -2.751220 7.051441 8.938378 37 1 0 -1.057103 6.792545 10.479343 38 1 0 0.584381 5.766338 12.004035 39 1 0 3.171414 4.937515 8.667885 40 1 0 1.505834 5.947242 7.134021 41 1 0 1.965605 8.736363 2.373614 42 1 0 0.400003 11.002642 -0.911415 43 1 0 -1.629126 11.578427 0.483681 44 1 0 -0.935014 11.038170 4.903695 45 1 0 -0.171298 10.052918 6.171592 46 1 0 -0.415652 6.478940 3.655552 47 1 0 -2.191448 6.465194 3.611194 48 1 0 -1.283123 7.386010 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455295 3.837917 5.507727 2.827900 0.000000 6 N 5.987591 5.140923 6.077561 3.061642 1.348119 7 N 7.641813 5.254077 5.409504 4.441220 2.188838 8 N 2.555509 5.214017 7.458550 2.799463 4.384257 9 N 9.343829 12.639392 13.278731 9.056830 10.180277 10 C 7.260387 5.787036 5.977169 4.017417 2.082106 11 C 6.584059 3.950087 5.078301 3.766979 1.345147 12 C 4.072494 2.987858 5.803163 2.416294 1.449832 13 C 4.022186 2.863021 4.882992 1.405468 2.479369 14 C 2.842626 2.978213 5.882762 2.440620 3.840138 15 C 3.723268 3.831198 5.624520 2.928123 5.027464 16 C 1.734123 4.173734 7.184903 2.957838 4.272143 17 C 1.716959 6.252869 9.556529 5.014860 5.939453 18 C 2.539534 6.282290 8.832022 4.117940 5.355545 19 C 8.188716 11.525860 12.375055 8.027791 9.185387 20 C 3.984518 7.575305 9.555532 4.800611 6.068411 21 C 4.696665 8.645473 10.901278 6.118750 7.058815 22 C 6.071687 9.877480 11.715610 7.007384 7.969581 23 C 6.755367 10.156784 11.317503 6.807752 8.011206 24 C 6.293537 9.271114 10.030100 5.656631 7.155759 25 C 4.977569 7.949327 9.075962 4.519128 6.132092 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650570 3.586589 28 C 7.575750 4.072224 1.343901 4.036242 4.584291 29 C 7.801855 3.615424 2.349607 4.946974 5.053886 30 C 6.868945 2.344342 3.607701 4.795080 4.629316 31 C 5.549084 1.353476 4.062834 3.679102 3.618572 32 H 8.065730 6.861149 6.599665 4.739249 3.123405 33 H 6.731968 3.330433 4.887427 4.255214 2.134246 34 H 4.165586 4.768275 5.749169 0.974499 3.208926 35 H 2.834424 2.249354 6.202199 3.358447 4.122685 36 H 2.452826 7.156012 10.634440 6.078572 6.864820 37 H 4.417729 8.637008 11.407225 6.614281 7.305223 38 H 6.771101 10.732123 12.757666 8.027877 8.818373 39 H 7.120636 9.729092 9.893960 5.846440 7.485838 40 H 4.918533 7.346114 8.078494 3.670611 5.633342 41 H 6.582505 4.511691 2.585901 2.263260 3.717594 42 H 8.834313 4.505986 2.589168 5.989951 6.016245 43 H 7.291839 2.556634 4.508647 5.761175 5.359281 44 H 4.094785 2.295672 6.138627 3.359554 2.079124 45 H 3.531313 3.836637 6.740428 2.705884 2.048142 46 H 4.207395 4.672465 5.544624 2.582438 5.136146 47 H 3.481063 4.401211 6.593704 3.918598 5.940818 48 H 4.619233 3.528221 4.881591 3.307314 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480332 6.441843 0.000000 9 N 9.224364 11.339625 7.628584 0.000000 10 C 1.319565 1.359512 5.768200 10.032858 0.000000 11 C 2.201651 1.320671 5.661016 11.374888 2.088868 12 C 2.435518 3.602600 3.348182 10.005465 3.474980 13 C 3.281345 4.363574 2.969786 10.016405 4.256147 14 C 4.615347 5.856760 2.477451 10.048910 5.712105 15 C 5.708723 6.853057 3.164475 10.350840 6.722533 16 C 4.747854 6.427217 1.301705 8.885668 6.006984 17 C 6.097671 8.073945 2.308074 7.753216 7.414769 18 C 5.302623 7.401911 1.381215 6.860045 6.610465 19 C 8.297988 10.464747 6.488041 1.157927 9.188304 20 C 5.691425 7.916751 2.466481 5.385890 6.925704 21 C 6.608875 8.853424 3.731779 4.830892 7.807603 22 C 7.330441 9.584683 4.877067 3.508253 8.428068 23 C 7.241115 9.463478 5.082471 2.596093 8.246324 24 C 6.413616 8.592218 4.250738 3.508555 7.413874 25 C 5.582844 7.776331 2.869319 4.832105 6.708919 26 C 3.968112 4.256292 4.434195 11.372073 4.565793 27 C 4.310894 4.309632 5.216642 11.585038 4.639628 28 C 5.374828 4.839122 6.565108 12.913740 5.453290 29 C 6.067259 5.297954 7.223642 13.977479 6.132265 30 C 5.829163 5.250739 6.683880 13.809342 6.075884 31 C 4.846882 4.747708 5.348168 12.568950 5.340558 32 H 2.099626 2.152036 6.400928 9.769812 1.080737 33 H 3.229959 2.150793 6.133806 12.303042 3.150014 34 H 3.214714 4.975889 1.978539 8.181334 4.337547 35 H 5.108553 6.101405 3.321216 10.943639 6.142867 36 H 6.974018 8.972868 3.350900 7.706301 8.280136 37 H 6.979201 9.173107 4.068963 5.637103 8.202569 38 H 8.164665 10.402194 5.836395 3.487595 9.234591 39 H 6.665195 8.738559 4.893293 3.488201 7.544643 40 H 5.159739 7.246117 2.520730 5.647899 6.256286 41 H 4.110461 4.391628 4.985145 10.808864 4.448999 42 H 7.003767 6.004663 8.298736 14.987767 6.940104 43 H 6.625943 5.928622 7.431465 14.701764 6.849223 44 H 3.264234 3.971108 4.035032 10.905887 4.128823 45 H 2.521485 4.196606 2.733612 9.136788 3.756161 46 H 5.583325 6.871484 2.968432 9.613106 6.584654 47 H 6.623800 7.853590 3.464593 10.531449 7.699789 48 H 6.029636 6.830794 4.169471 11.308885 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827246 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483360 17 C 7.216288 4.762571 4.810635 3.914174 4.677919 18 C 6.680899 4.355691 4.268618 3.669748 4.344310 19 C 10.414680 8.933253 8.936910 8.922545 9.254938 20 C 7.408189 5.334083 5.287159 4.936562 5.475492 21 C 8.397313 6.367020 6.524192 6.143354 6.765271 22 C 9.284219 7.446900 7.594056 7.342829 7.879617 23 C 9.285365 7.636669 7.628389 7.536965 7.918427 24 C 8.402697 6.804467 6.607823 6.599995 6.859481 25 C 7.418248 5.607333 5.350837 5.237083 5.548831 26 C 3.205119 2.506567 1.523982 2.531171 3.006494 27 C 3.592861 3.568771 2.536965 3.623761 3.675426 28 C 4.221184 4.698787 3.806975 4.768892 4.683821 29 C 4.521313 5.054416 4.348111 5.121330 5.137443 30 C 4.214173 4.367914 3.843128 4.414492 4.679888 31 C 3.558520 3.090518 2.553830 3.112256 3.643530 32 H 3.132467 4.460882 5.181556 6.618736 7.568331 33 H 1.081515 2.856865 3.537730 4.810494 5.840019 34 H 4.348835 2.645263 1.931026 2.509666 3.071929 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138793 5.719138 5.868593 4.950109 5.679092 37 H 8.632685 6.514236 6.807187 6.304176 7.042543 38 H 10.123115 8.306590 8.554152 8.274263 8.860698 39 H 8.657638 7.268973 6.957006 7.080258 7.202166 40 H 6.864918 5.126890 4.638931 4.612768 4.771682 41 H 3.906267 3.820706 2.739667 3.875079 3.819066 42 H 5.344954 6.099435 5.431047 6.173121 6.106526 43 H 4.867296 5.044427 4.688195 5.085135 5.397080 44 H 2.736065 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091441 2.178589 2.765465 4.188990 46 H 6.001379 4.198217 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765107 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758812 10.319624 6.777513 27 C 4.886751 7.252602 6.585458 10.596487 7.417823 28 C 6.136801 8.537811 7.935505 11.943776 8.799180 29 C 6.574815 8.974337 8.560636 12.967998 9.573818 30 C 5.854491 8.179337 7.946963 12.750334 9.092495 31 C 4.506585 6.813971 6.585663 11.490561 7.752111 32 H 6.802742 8.040501 7.144884 9.018546 7.253462 33 H 5.688128 7.593706 7.199279 11.311404 8.078092 34 H 2.489412 4.245079 3.229229 7.127265 3.829905 35 H 2.120821 4.259098 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734898 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776279 4.027398 2.685768 4.597589 2.150692 41 H 4.924950 7.180559 6.337320 9.864002 6.984306 42 H 7.639954 10.041080 9.638749 13.993086 10.647234 43 H 6.488288 8.720009 8.631025 13.624697 9.850630 44 H 3.342989 5.069740 4.941466 9.816842 6.063085 45 H 2.571646 3.923338 3.505802 8.053049 4.429478 46 H 2.756881 4.791193 4.174120 8.553927 5.068630 47 H 2.695086 4.494734 4.395860 9.426952 5.581245 48 H 3.437677 5.711746 5.399180 10.229337 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038263 9.086664 9.048550 7.955416 6.740454 27 C 8.739151 9.657221 9.422717 8.216055 7.123671 28 C 10.121059 11.043110 10.790947 9.565944 8.494034 29 C 10.854831 11.875957 11.752530 10.585831 9.433788 30 C 10.305457 11.423966 11.461832 10.391285 9.153603 31 C 8.942494 10.082152 10.175682 9.154088 7.887111 32 H 8.053473 8.508964 8.218425 7.430826 6.913941 33 H 9.089923 10.064530 10.129270 9.234726 8.168137 34 H 5.155133 6.041673 5.872953 4.756765 3.573868 35 H 6.798196 8.069742 8.394608 7.545760 6.169693 36 H 2.924851 4.245390 5.261181 5.279983 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326880 9.130285 8.762110 7.500371 6.509241 42 H 11.934133 12.945661 12.796116 11.610047 10.478229 43 H 11.013415 12.183979 12.307550 11.286135 10.016436 44 H 7.009673 8.170442 8.489825 7.732941 6.498089 45 H 5.364796 6.456130 6.741651 6.029192 4.846696 46 H 6.425423 7.411094 7.280395 6.125323 4.893925 47 H 6.780598 7.934261 8.075959 7.110788 5.798532 48 H 7.825695 8.926542 8.915960 7.805391 6.523560 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463564 6.245191 7.015547 7.070516 33 H 3.044794 3.539007 3.907033 3.884086 3.429563 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022190 4.969729 5.021711 4.065967 36 H 7.287382 8.326590 9.605354 10.008499 9.167025 37 H 8.326594 9.166274 10.530237 11.147918 10.474826 38 H 10.060594 10.676162 12.062284 12.863735 12.365132 39 H 8.192035 8.270447 9.572210 10.686526 10.632261 40 H 5.930973 6.198385 7.549219 8.540916 8.353812 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347476 3.694255 4.800374 5.516674 5.290036 47 H 4.007627 4.731027 5.656760 5.990229 5.435541 48 H 2.667863 3.178205 3.938775 4.281111 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966302 4.925179 0.000000 35 H 2.796648 7.125232 4.720379 3.515219 0.000000 36 H 7.805754 8.861663 8.518158 5.285763 5.201911 37 H 9.093301 8.518453 9.255010 5.684160 6.805447 38 H 11.009711 9.277498 10.904830 7.065713 8.938841 39 H 9.467725 7.466201 9.520627 5.037329 8.088524 40 H 7.143605 6.519855 7.581212 2.783110 5.628324 41 H 3.371841 5.124943 4.127965 3.185736 4.516325 42 H 3.388286 7.773962 4.646099 6.937072 6.028473 43 H 2.134547 7.863789 3.942474 6.556776 4.534102 44 H 2.799664 5.165070 2.694388 3.631112 2.580060 45 H 4.099122 4.604423 3.798659 2.526054 3.094571 46 H 4.288519 7.319748 6.177154 2.624147 3.062930 47 H 4.442091 8.545839 6.759368 3.894072 2.514813 48 H 3.111745 7.776610 5.647111 3.725560 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294398 4.960129 4.302276 0.000000 40 H 4.753679 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866682 10.172209 7.450039 5.536431 42 H 11.070709 12.231003 13.937780 11.671738 9.566032 43 H 9.655806 11.097078 13.091927 11.581368 9.260952 44 H 5.955777 7.009144 8.973049 8.261348 6.070391 45 H 4.829075 5.474615 7.277583 6.600952 4.538240 46 H 5.804384 6.861044 8.438307 6.353465 4.009309 47 H 5.388499 6.968886 8.867548 7.527564 5.133077 48 H 6.710698 8.105470 9.918248 8.070910 5.680735 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966493 4.506683 0.000000 45 H 4.552397 7.169194 6.066693 1.778074 0.000000 46 H 3.522742 6.479688 6.126830 4.755437 4.377612 47 H 4.896009 6.910719 6.020191 4.915415 4.848547 48 H 3.518284 5.183666 4.622090 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926601886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000014 -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 3.44D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000049 -0.000002961 -0.000001240 2 9 -0.000001092 -0.000001276 -0.000000204 3 9 0.000000942 0.000002910 0.000000972 4 8 0.000000393 0.000000886 0.000000295 5 7 -0.000002353 0.000000707 0.000001003 6 7 -0.000002081 0.000001519 0.000001076 7 7 -0.000002844 0.000002133 0.000001670 8 7 0.000000677 -0.000000939 -0.000000472 9 7 0.000001272 0.000001250 0.000000121 10 6 -0.000002535 0.000002235 0.000001684 11 6 -0.000002562 0.000001071 0.000001242 12 6 -0.000001072 -0.000000204 0.000000178 13 6 -0.000000067 -0.000000055 0.000000125 14 6 0.000000639 -0.000001040 -0.000000624 15 6 0.000001838 -0.000000939 -0.000000901 16 6 0.000000269 -0.000001553 -0.000000684 17 6 0.000000178 -0.000002636 -0.000001133 18 6 0.000000470 -0.000001480 -0.000000914 19 6 0.000001143 0.000000781 0.000000024 20 6 0.000000563 -0.000000907 -0.000000481 21 6 0.000000227 -0.000001476 -0.000000685 22 6 0.000000425 -0.000000866 -0.000000526 23 6 0.000000959 0.000000179 -0.000000102 24 6 0.000001283 0.000000753 -0.000000158 25 6 0.000001289 0.000000128 -0.000000256 26 6 -0.000000031 0.000000374 0.000000162 27 6 0.000000480 0.000001459 0.000000524 28 6 0.000000616 0.000001873 0.000000442 29 6 0.000000018 0.000001184 0.000000557 30 6 -0.000000425 0.000000075 0.000000153 31 6 -0.000000349 -0.000000269 -0.000000118 32 1 -0.000002794 0.000002934 0.000002012 33 1 -0.000002598 0.000000870 0.000001071 34 1 0.000000521 0.000000587 0.000000048 35 1 0.000000098 -0.000001752 -0.000000772 36 1 0.000000044 -0.000003322 -0.000001372 37 1 -0.000000278 -0.000002244 -0.000000866 38 1 0.000000055 -0.000001280 -0.000000557 39 1 0.000001833 0.000001559 0.000000154 40 1 0.000001493 0.000000563 -0.000000195 41 1 0.000000872 0.000002029 0.000000623 42 1 0.000000148 0.000001501 0.000000594 43 1 -0.000000808 -0.000000466 0.000000061 44 1 -0.000001878 -0.000000881 0.000000117 45 1 -0.000001528 -0.000000605 0.000000190 46 1 0.000002254 -0.000000176 -0.000000724 47 1 0.000002283 -0.000001635 -0.000001306 48 1 0.000001966 -0.000000600 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001251 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 0.000000038 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= -1.59D-11 DEPred=-3.42D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00164 0.00241 0.00363 0.00621 Eigenvalues --- 0.00734 0.00984 0.01245 0.01396 0.01648 Eigenvalues --- 0.01762 0.01829 0.01919 0.02099 0.02103 Eigenvalues --- 0.02151 0.02160 0.02191 0.02194 0.02202 Eigenvalues --- 0.02205 0.02212 0.02221 0.02234 0.02245 Eigenvalues --- 0.02257 0.02268 0.02280 0.02289 0.02409 Eigenvalues --- 0.02492 0.02702 0.02894 0.03575 0.04435 Eigenvalues --- 0.04840 0.04995 0.05160 0.05467 0.05576 Eigenvalues --- 0.05665 0.05945 0.06699 0.06969 0.07708 Eigenvalues --- 0.08242 0.08551 0.08779 0.09505 0.13046 Eigenvalues --- 0.14298 0.15601 0.15835 0.15968 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16014 Eigenvalues --- 0.16020 0.16068 0.16358 0.17247 0.17820 Eigenvalues --- 0.19067 0.20026 0.21774 0.22008 0.22223 Eigenvalues --- 0.22637 0.23014 0.23055 0.23607 0.24137 Eigenvalues --- 0.24541 0.24653 0.24827 0.24984 0.25017 Eigenvalues --- 0.25167 0.25315 0.25925 0.26564 0.27690 Eigenvalues --- 0.28522 0.29442 0.30366 0.30592 0.31171 Eigenvalues --- 0.33245 0.34156 0.34488 0.34531 0.34652 Eigenvalues --- 0.34661 0.34914 0.34960 0.35366 0.35454 Eigenvalues --- 0.35491 0.35502 0.35545 0.35595 0.35612 Eigenvalues --- 0.35699 0.35833 0.36102 0.36582 0.38046 Eigenvalues --- 0.39202 0.39598 0.40212 0.42341 0.42585 Eigenvalues --- 0.43068 0.43927 0.45710 0.45823 0.46566 Eigenvalues --- 0.46841 0.47004 0.47125 0.47567 0.47737 Eigenvalues --- 0.48074 0.49298 0.50164 0.51306 0.52419 Eigenvalues --- 0.53243 0.53737 0.54263 0.56345 0.60028 Eigenvalues --- 0.64728 0.68044 1.30400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.24340143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73434 0.26566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 0.00000 1.86864 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 0.00000 -0.00000 0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15803 -0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 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 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.599962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947474 6.664921 2 9 0 -2.011506 10.803140 2.889734 3 9 0 2.350433 9.529461 -0.057390 4 8 0 1.107023 8.410679 4.442217 5 7 0 1.134172 11.170697 5.057503 6 7 0 2.182717 10.901425 5.860916 7 7 0 2.701747 12.555601 4.412706 8 7 0 -0.483065 7.355952 6.490670 9 7 0 3.712691 4.224990 12.039363 10 6 0 3.095489 11.756033 5.439318 11 6 0 1.462222 12.152980 4.199060 12 6 0 -0.086748 10.392946 5.137921 13 6 0 -0.044994 9.172811 4.182697 14 6 0 -1.330247 8.307957 4.366116 15 6 0 -1.303580 7.079376 3.446961 16 6 0 -1.463252 7.860840 5.798746 17 6 0 -2.194705 7.255943 8.035822 18 6 0 -0.876002 7.013149 7.769670 19 6 0 2.938084 4.698285 11.320497 20 6 0 0.107474 6.424449 8.696819 21 6 0 -0.142999 6.372009 10.074297 22 6 0 0.779597 5.803813 10.938402 23 6 0 1.975770 5.285765 10.427670 24 6 0 2.242413 5.340253 9.055334 25 6 0 1.310183 5.907537 8.199281 26 6 0 0.061079 9.664469 2.744106 27 6 0 1.175291 9.353171 1.965815 28 6 0 1.265839 9.842491 0.671813 29 6 0 0.286640 10.641013 0.103423 30 6 0 -0.829850 10.957615 0.870882 31 6 0 -0.920230 10.467502 2.162849 32 1 0 4.075911 11.808808 5.890960 33 1 0 0.774573 12.537121 3.457946 34 1 0 0.973774 7.975261 5.303787 35 1 0 -2.195502 8.928248 4.118767 36 1 0 -2.751220 7.051437 8.938377 37 1 0 -1.057098 6.792554 10.479344 38 1 0 0.584387 5.766348 12.004035 39 1 0 3.171410 4.937506 8.667883 40 1 0 1.505829 5.947232 7.134019 41 1 0 1.965606 8.736364 2.373616 42 1 0 0.400004 11.002641 -0.911414 43 1 0 -1.629125 11.578426 0.483681 44 1 0 -0.935016 11.038172 4.903693 45 1 0 -0.171303 10.052920 6.171593 46 1 0 -0.415651 6.478942 3.655552 47 1 0 -2.191446 6.465193 3.611193 48 1 0 -1.283122 7.386011 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828283 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455296 3.837918 5.507729 2.827900 0.000000 6 N 5.987591 5.140923 6.077561 3.061640 1.348119 7 N 7.641814 5.254077 5.409501 4.441216 2.188838 8 N 2.555509 5.214017 7.458548 2.799462 4.384257 9 N 9.343829 12.639391 13.278728 9.056828 10.180275 10 C 7.260387 5.787036 5.977167 4.017412 2.082106 11 C 6.584061 3.950087 5.078300 3.766976 1.345147 12 C 4.072495 2.987858 5.803164 2.416294 1.449831 13 C 4.022186 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723268 3.831198 5.624519 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272143 17 C 1.716959 6.252870 9.556529 5.014860 5.939453 18 C 2.539534 6.282290 8.832020 4.117939 5.355544 19 C 8.188716 11.525860 12.375052 8.027789 9.185386 20 C 3.984517 7.575305 9.555530 4.800609 6.068411 21 C 4.696665 8.645472 10.901274 6.118746 7.058810 22 C 6.071687 9.877478 11.715606 7.007380 7.969576 23 C 6.755367 10.156784 11.317500 6.807750 8.011205 24 C 6.293536 9.271115 10.030098 5.656631 7.155762 25 C 4.977568 7.949329 9.075961 4.519129 6.132096 26 C 5.240826 2.369259 3.620463 2.355752 2.961766 27 C 6.417438 3.621010 2.346358 2.650570 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801855 3.615423 2.349607 4.946973 5.053888 30 C 6.868946 2.344342 3.607701 4.795079 4.629317 31 C 5.549085 1.353477 4.062834 3.679102 3.618573 32 H 8.065729 6.861149 6.599663 4.739244 3.123406 33 H 6.731971 3.330434 4.887427 4.255213 2.134246 34 H 4.165586 4.768275 5.749169 0.974499 3.208925 35 H 2.834424 2.249354 6.202199 3.358447 4.122685 36 H 2.452826 7.156013 10.634439 6.078572 6.864821 37 H 4.417730 8.637005 11.407221 6.614276 7.305214 38 H 6.771101 10.732121 12.757661 8.027872 8.818365 39 H 7.120636 9.729095 9.893960 5.846442 7.485844 40 H 4.918533 7.346117 8.078495 3.670615 5.633350 41 H 6.582505 4.511691 2.585901 2.263260 3.717595 42 H 8.834313 4.505986 2.589167 5.989950 6.016246 43 H 7.291840 2.556634 4.508647 5.761175 5.359282 44 H 4.094788 2.295671 6.138626 3.359554 2.079124 45 H 3.531313 3.836635 6.740429 2.705885 2.048142 46 H 4.207395 4.672464 5.544621 2.582438 5.136145 47 H 3.481062 4.401211 6.593702 3.918598 5.940818 48 H 4.619233 3.528221 4.881590 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480331 6.441841 0.000000 9 N 9.224360 11.339620 7.628584 0.000000 10 C 1.319565 1.359512 5.768198 10.032853 0.000000 11 C 2.201651 1.320671 5.661016 11.374885 2.088868 12 C 2.435517 3.602599 3.348183 10.005465 3.474979 13 C 3.281344 4.363572 2.969785 10.016404 4.256145 14 C 4.615345 5.856759 2.477450 10.048909 5.712103 15 C 5.708722 6.853054 3.164475 10.350839 6.722531 16 C 4.747853 6.427216 1.301705 8.885668 6.006982 17 C 6.097670 8.073945 2.308074 7.753215 7.414769 18 C 5.302621 7.401910 1.381215 6.860045 6.610463 19 C 8.297985 10.464743 6.488041 1.157927 9.188299 20 C 5.691423 7.916748 2.466481 5.385890 6.925701 21 C 6.608869 8.853417 3.731779 4.830892 7.807595 22 C 7.330434 9.584676 4.877066 3.508253 8.428060 23 C 7.241112 9.463474 5.082471 2.596092 8.246320 24 C 6.413619 8.592219 4.250738 3.508555 7.413875 25 C 5.582847 7.776333 2.869320 4.832105 6.708920 26 C 3.968112 4.256290 4.434194 11.372071 4.565792 27 C 4.310894 4.309629 5.216641 11.585035 4.639626 28 C 5.374829 4.839119 6.565107 12.913737 5.453289 29 C 6.067260 5.297953 7.223641 13.977476 6.132265 30 C 5.829164 5.250739 6.683880 13.809341 6.075884 31 C 4.846882 4.747708 5.348167 12.568948 5.340558 32 H 2.099626 2.152036 6.400925 9.769805 1.080737 33 H 3.229959 2.150793 6.133806 12.303040 3.150014 34 H 3.214712 4.975885 1.978539 8.181332 4.337543 35 H 5.108552 6.101404 3.321216 10.943639 6.142866 36 H 6.974017 8.972869 3.350899 7.706301 8.280136 37 H 6.979190 9.173097 4.068962 5.637104 8.202558 38 H 8.164655 10.402185 5.836394 3.487595 9.234580 39 H 6.665201 8.738563 4.893294 3.488201 7.544647 40 H 5.159747 7.246123 2.520731 5.647899 6.256292 41 H 4.110460 4.391624 4.985144 10.808861 4.448996 42 H 7.003768 6.004662 8.298735 14.987765 6.940104 43 H 6.625943 5.928623 7.431464 14.701763 6.849224 44 H 3.264235 3.971109 4.035034 10.905889 4.128824 45 H 2.521486 4.196607 2.733614 9.136789 3.756162 46 H 5.583323 6.871480 2.968432 9.613106 6.584650 47 H 6.623798 7.853587 3.464593 10.531448 7.699786 48 H 6.029635 6.830791 4.169470 11.308885 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216289 4.762573 4.810635 3.914175 4.677918 18 C 6.680899 4.355692 4.268617 3.669748 4.344309 19 C 10.414678 8.933253 8.936908 8.922544 9.254938 20 C 7.408188 5.334084 5.287159 4.936561 5.475492 21 C 8.397307 6.367017 6.524190 6.143353 6.765271 22 C 9.284214 7.446897 7.594054 7.342828 7.879618 23 C 9.285362 7.636670 7.628388 7.536964 7.918426 24 C 8.402699 6.804471 6.607823 6.599995 6.859480 25 C 7.418251 5.607338 5.350839 5.237083 5.548830 26 C 3.205118 2.506567 1.523982 2.531170 3.006494 27 C 3.592860 3.568771 2.536965 3.623760 3.675424 28 C 4.221184 4.698788 3.806975 4.768891 4.683820 29 C 4.521313 5.054416 4.348111 5.121330 5.137442 30 C 4.214173 4.367913 3.843128 4.414492 4.679887 31 C 3.558520 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460882 5.181554 6.618734 7.568327 33 H 1.081515 2.856865 3.537730 4.810495 5.840019 34 H 4.348832 2.645264 1.931026 2.509667 3.071930 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138794 5.719140 5.868593 4.950109 5.679092 37 H 8.632677 6.514230 6.807183 6.304174 7.042544 38 H 10.123108 8.306585 8.554148 8.274262 8.860699 39 H 8.657642 7.268979 6.957009 7.080258 7.202164 40 H 6.864925 5.126898 4.638935 4.612769 4.771679 41 H 3.906265 3.820707 2.739667 3.875078 3.819065 42 H 5.344954 6.099435 5.431047 6.173120 6.106525 43 H 4.867297 5.044427 4.688195 5.085135 5.397079 44 H 2.736065 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001376 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722141 1.400446 26 C 3.861021 6.236329 5.758811 10.319623 6.777512 27 C 4.886750 7.252601 6.585457 10.596484 7.417821 28 C 6.136800 8.537811 7.935504 11.943773 8.799179 29 C 6.574815 8.974336 8.560635 12.967996 9.573817 30 C 5.854491 8.179338 7.946963 12.750332 9.092495 31 C 4.506586 6.813972 6.585663 11.490560 7.752111 32 H 6.802740 8.040499 7.144882 9.018540 7.253458 33 H 5.688129 7.593708 7.199279 11.311403 8.078092 34 H 2.489412 4.245079 3.229228 7.127263 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818110 2.734900 2.724663 4.588570 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776279 4.027396 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863999 6.984304 42 H 7.639954 10.041080 9.638748 13.993084 10.647233 43 H 6.488289 8.720010 8.631025 13.624695 9.850630 44 H 3.342992 5.069743 4.941468 9.816844 6.063087 45 H 2.571646 3.923339 3.505804 8.053050 4.429480 46 H 2.756881 4.791193 4.174119 8.553926 5.068630 47 H 2.695085 4.494734 4.395859 9.426951 5.581244 48 H 3.437677 5.711746 5.399179 10.229336 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086661 9.048549 7.955417 6.740455 27 C 8.739147 9.657217 9.422715 8.216054 7.123671 28 C 10.121056 11.043106 10.790945 9.565943 8.494033 29 C 10.854829 11.875954 11.752528 10.585831 9.433788 30 C 10.305454 11.423964 11.461831 10.391285 9.153603 31 C 8.942492 10.082150 10.175681 9.154089 7.887112 32 H 8.053464 8.508955 8.218419 7.430826 6.913941 33 H 9.089920 10.064526 10.129269 9.234729 8.168140 34 H 5.155130 6.041670 5.872952 4.756765 3.573869 35 H 6.798196 8.069741 8.394608 7.545760 6.169693 36 H 2.924852 4.245390 5.261181 5.279981 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130281 8.762107 7.500370 6.509241 42 H 11.934130 12.945657 12.796114 11.610046 10.478229 43 H 11.013413 12.183977 12.307550 11.286136 10.016437 44 H 7.009672 8.170441 8.489827 7.732946 6.498094 45 H 5.364794 6.456128 6.741653 6.029197 4.846702 46 H 6.425423 7.411095 7.280395 6.125322 4.893923 47 H 6.780599 7.934262 8.075958 7.110785 5.798529 48 H 7.825695 8.926542 8.915960 7.805390 6.523559 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463562 6.245190 7.015547 7.070516 33 H 3.044794 3.539006 3.907033 3.884086 3.429564 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287383 8.326589 9.605354 10.008499 9.167026 37 H 8.326590 9.166269 10.530233 11.147914 10.474822 38 H 10.060590 10.676158 12.062279 12.863731 12.365129 39 H 8.192037 8.270448 9.572211 10.686527 10.632263 40 H 5.930976 6.198388 7.549221 8.540918 8.353814 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471189 5.688341 6.113775 5.417535 46 H 3.347474 3.694253 4.800372 5.516672 5.290034 47 H 4.007627 4.731026 5.656759 5.990228 5.435541 48 H 2.667862 3.178204 3.938774 4.281109 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966297 4.925178 0.000000 35 H 2.796648 7.125230 4.720380 3.515219 0.000000 36 H 7.805755 8.861662 8.518161 5.285762 5.201911 37 H 9.093298 8.518441 9.255003 5.684156 6.805445 38 H 11.009708 9.277486 10.904823 7.065709 8.938839 39 H 9.467727 7.466204 9.520631 5.037331 8.088524 40 H 7.143608 6.519861 7.581219 2.783115 5.628325 41 H 3.371841 5.124939 4.127963 3.185735 4.516325 42 H 3.388286 7.773962 4.646099 6.937072 6.028472 43 H 2.134547 7.863789 3.942476 6.556776 4.534102 44 H 2.799663 5.165071 2.694388 3.631112 2.580060 45 H 4.099121 4.604424 3.798659 2.526056 3.094569 46 H 4.288517 7.319743 6.177153 2.624148 3.062930 47 H 4.442091 8.545836 6.759368 3.894072 2.514814 48 H 3.111744 7.776607 5.647111 3.725562 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709139 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866677 10.172204 7.450039 5.536433 42 H 11.070710 12.230999 13.937776 11.671739 9.566033 43 H 9.655807 11.097075 13.091924 11.581370 9.260955 44 H 5.955781 7.009140 8.973047 8.261354 6.070398 45 H 4.829076 5.474608 7.277579 6.600959 4.538250 46 H 5.804384 6.861045 8.438308 6.353463 4.009306 47 H 5.388498 6.968888 8.867549 7.527561 5.133072 48 H 6.710697 8.105470 9.918249 8.070909 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966491 4.506681 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522740 6.479686 6.126829 4.755437 4.377612 47 H 4.896008 6.910718 6.020190 4.915415 4.848547 48 H 3.518284 5.183664 4.622089 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928127799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000005 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 3.89D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1108 590. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000018 -0.000002939 -0.000001231 2 9 -0.000001071 -0.000001296 -0.000000228 3 9 0.000000985 0.000002901 0.000000941 4 8 0.000000368 0.000000872 0.000000269 5 7 -0.000002032 0.000000674 0.000000945 6 7 -0.000002186 0.000001442 0.000001021 7 7 -0.000002871 0.000002285 0.000001719 8 7 0.000000625 -0.000000973 -0.000000429 9 7 0.000001303 0.000001218 0.000000185 10 6 -0.000002561 0.000002195 0.000001704 11 6 -0.000002620 0.000001072 0.000001247 12 6 -0.000001248 -0.000000151 0.000000273 13 6 0.000000020 -0.000000044 0.000000064 14 6 0.000000539 -0.000001118 -0.000000655 15 6 0.000001858 -0.000000911 -0.000000909 16 6 0.000000384 -0.000001520 -0.000000717 17 6 0.000000209 -0.000002645 -0.000001128 18 6 0.000000490 -0.000001470 -0.000000894 19 6 0.000001026 0.000000855 -0.000000124 20 6 0.000000573 -0.000000900 -0.000000572 21 6 0.000000214 -0.000001485 -0.000000622 22 6 0.000000444 -0.000000953 -0.000000504 23 6 0.000000999 0.000000170 -0.000000116 24 6 0.000001364 0.000000765 -0.000000028 25 6 0.000001255 0.000000175 -0.000000261 26 6 -0.000000081 0.000000414 0.000000192 27 6 0.000000474 0.000001471 0.000000505 28 6 0.000000610 0.000001862 0.000000487 29 6 -0.000000004 0.000001195 0.000000544 30 6 -0.000000429 0.000000094 0.000000161 31 6 -0.000000335 -0.000000287 -0.000000105 32 1 -0.000002799 0.000002946 0.000002010 33 1 -0.000002596 0.000000841 0.000001067 34 1 0.000000511 0.000000578 0.000000055 35 1 0.000000106 -0.000001752 -0.000000760 36 1 0.000000020 -0.000003307 -0.000001366 37 1 -0.000000302 -0.000002289 -0.000000868 38 1 0.000000027 -0.000001308 -0.000000576 39 1 0.000001832 0.000001597 0.000000138 40 1 0.000001523 0.000000592 -0.000000188 41 1 0.000000872 0.000002018 0.000000608 42 1 0.000000141 0.000001503 0.000000590 43 1 -0.000000796 -0.000000465 0.000000050 44 1 -0.000001848 -0.000000914 0.000000159 45 1 -0.000001502 -0.000000587 0.000000166 46 1 0.000002259 -0.000000191 -0.000000716 47 1 0.000002282 -0.000001628 -0.000001309 48 1 0.000001953 -0.000000602 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000041 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= 5.46D-12 DEPred=-3.60D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00041 0.00152 0.00254 0.00357 0.00601 Eigenvalues --- 0.00745 0.00974 0.01244 0.01482 0.01646 Eigenvalues --- 0.01766 0.01832 0.01917 0.02098 0.02105 Eigenvalues --- 0.02151 0.02160 0.02187 0.02195 0.02203 Eigenvalues --- 0.02206 0.02212 0.02221 0.02234 0.02247 Eigenvalues --- 0.02256 0.02269 0.02281 0.02297 0.02419 Eigenvalues --- 0.02495 0.02698 0.02877 0.03586 0.04441 Eigenvalues --- 0.04874 0.05023 0.05165 0.05543 0.05565 Eigenvalues --- 0.05675 0.05955 0.06709 0.06963 0.07754 Eigenvalues --- 0.08431 0.08740 0.09147 0.09779 0.13206 Eigenvalues --- 0.14549 0.15733 0.15919 0.15975 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16020 0.16121 0.16393 0.17398 0.17952 Eigenvalues --- 0.19197 0.20219 0.21816 0.22010 0.22585 Eigenvalues --- 0.22782 0.23007 0.23096 0.23597 0.24168 Eigenvalues --- 0.24453 0.24646 0.24833 0.24998 0.25046 Eigenvalues --- 0.25148 0.25379 0.25878 0.26579 0.28161 Eigenvalues --- 0.28813 0.29421 0.30446 0.30909 0.31476 Eigenvalues --- 0.33198 0.34226 0.34538 0.34548 0.34610 Eigenvalues --- 0.34677 0.34946 0.35044 0.35396 0.35481 Eigenvalues --- 0.35499 0.35508 0.35546 0.35596 0.35638 Eigenvalues --- 0.35717 0.35838 0.36108 0.36884 0.38372 Eigenvalues --- 0.39504 0.39888 0.40945 0.42390 0.42597 Eigenvalues --- 0.43118 0.43993 0.45814 0.45834 0.46538 Eigenvalues --- 0.46846 0.47032 0.47276 0.47736 0.47848 Eigenvalues --- 0.48083 0.49558 0.50217 0.52208 0.52925 Eigenvalues --- 0.53736 0.54143 0.56101 0.57404 0.60070 Eigenvalues --- 0.64769 0.68602 1.30542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.21340706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44547 0.55453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -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 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.348848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947471 6.664921 2 9 0 -2.011506 10.803141 2.889734 3 9 0 2.350431 9.529459 -0.057391 4 8 0 1.107023 8.410679 4.442217 5 7 0 1.134173 11.170698 5.057503 6 7 0 2.182718 10.901425 5.860916 7 7 0 2.701750 12.555599 4.412705 8 7 0 -0.483065 7.355954 6.490671 9 7 0 3.712691 4.224990 12.039364 10 6 0 3.095491 11.756031 5.439318 11 6 0 1.462224 12.152979 4.199059 12 6 0 -0.086748 10.392947 5.137920 13 6 0 -0.044994 9.172812 4.182697 14 6 0 -1.330247 8.307959 4.366117 15 6 0 -1.303582 7.079377 3.446962 16 6 0 -1.463252 7.860841 5.798747 17 6 0 -2.194705 7.255940 8.035821 18 6 0 -0.876002 7.013149 7.769670 19 6 0 2.938084 4.698286 11.320497 20 6 0 0.107474 6.424449 8.696819 21 6 0 -0.143001 6.372004 10.074296 22 6 0 0.779595 5.803809 10.938402 23 6 0 1.975770 5.285766 10.427671 24 6 0 2.242416 5.340258 9.055335 25 6 0 1.310186 5.907542 8.199282 26 6 0 0.061078 9.664469 2.744107 27 6 0 1.175290 9.353171 1.965815 28 6 0 1.265837 9.842490 0.671813 29 6 0 0.286639 10.641012 0.103423 30 6 0 -0.829850 10.957614 0.870882 31 6 0 -0.920230 10.467503 2.162849 32 1 0 4.075913 11.808805 5.890960 33 1 0 0.774576 12.537120 3.457945 34 1 0 0.973774 7.975262 5.303788 35 1 0 -2.195502 8.928250 4.118768 36 1 0 -2.751222 7.051432 8.938375 37 1 0 -1.057102 6.792546 10.479343 38 1 0 0.584383 5.766341 12.004035 39 1 0 3.171415 4.937515 8.667885 40 1 0 1.505833 5.947240 7.134020 41 1 0 1.965605 8.736363 2.373616 42 1 0 0.400003 11.002639 -0.911415 43 1 0 -1.629126 11.578426 0.483680 44 1 0 -0.935014 11.038174 4.903693 45 1 0 -0.171303 10.052922 6.171592 46 1 0 -0.415652 6.478943 3.655551 47 1 0 -2.191448 6.465195 3.611194 48 1 0 -1.283124 7.386013 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828285 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455299 3.837918 5.507730 2.827899 0.000000 6 N 5.987593 5.140923 6.077563 3.061640 1.348119 7 N 7.641817 5.254078 5.409502 4.441215 2.188838 8 N 2.555509 5.214017 7.458548 2.799462 4.384256 9 N 9.343829 12.639391 13.278728 9.056829 10.180274 10 C 7.260389 5.787037 5.977169 4.017412 2.082106 11 C 6.584064 3.950088 5.078301 3.766975 1.345147 12 C 4.072499 2.987858 5.803164 2.416294 1.449831 13 C 4.022188 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723266 3.831197 5.624517 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252871 9.556528 5.014860 5.939456 18 C 2.539534 6.282291 8.832020 4.117939 5.355545 19 C 8.188716 11.525860 12.375052 8.027789 9.185386 20 C 3.984518 7.575306 9.555529 4.800610 6.068411 21 C 4.696665 8.645473 10.901276 6.118748 7.058813 22 C 6.071687 9.877480 11.715607 7.007382 7.969579 23 C 6.755367 10.156785 11.317500 6.807750 8.011205 24 C 6.293536 9.271115 10.030097 5.656630 7.155759 25 C 4.977568 7.949328 9.075960 4.519127 6.132093 26 C 5.240827 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650570 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584294 29 C 7.801855 3.615423 2.349607 4.946973 5.053889 30 C 6.868946 2.344342 3.607701 4.795079 4.629318 31 C 5.549086 1.353477 4.062833 3.679102 3.618574 32 H 8.065732 6.861150 6.599666 4.739243 3.123406 33 H 6.731974 3.330435 4.887426 4.255212 2.134246 34 H 4.165586 4.768275 5.749169 0.974498 3.208924 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156015 10.634439 6.078572 6.864824 37 H 4.417730 8.637008 11.407223 6.614279 7.305221 38 H 6.771101 10.732123 12.757663 8.027874 8.818370 39 H 7.120636 9.729093 9.893958 5.846440 7.485838 40 H 4.918533 7.346115 8.078492 3.670611 5.633343 41 H 6.582505 4.511691 2.585901 2.263260 3.717595 42 H 8.834313 4.505986 2.589167 5.989950 6.016247 43 H 7.291841 2.556634 4.508647 5.761175 5.359283 44 H 4.094793 2.295671 6.138626 3.359554 2.079124 45 H 3.531316 3.836635 6.740430 2.705885 2.048142 46 H 4.207393 4.672463 5.544619 2.582438 5.136145 47 H 3.481059 4.401211 6.593701 3.918598 5.940818 48 H 4.619231 3.528219 4.881588 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480329 6.441840 0.000000 9 N 9.224360 11.339619 7.628584 0.000000 10 C 1.319565 1.359512 5.768196 10.032852 0.000000 11 C 2.201651 1.320671 5.661015 11.374884 2.088868 12 C 2.435517 3.602599 3.348183 10.005466 3.474979 13 C 3.281344 4.363571 2.969785 10.016404 4.256144 14 C 4.615345 5.856758 2.477451 10.048909 5.712103 15 C 5.708722 6.853054 3.164476 10.350840 6.722530 16 C 4.747853 6.427216 1.301705 8.885668 6.006982 17 C 6.097672 8.073948 2.308074 7.753215 7.414771 18 C 5.302622 7.401910 1.381215 6.860045 6.610464 19 C 8.297984 10.464742 6.488041 1.157927 9.188298 20 C 5.691423 7.916748 2.466481 5.385890 6.925701 21 C 6.608872 8.853421 3.731779 4.830892 7.807599 22 C 7.330437 9.584679 4.877066 3.508253 8.428063 23 C 7.241112 9.463473 5.082471 2.596092 8.246319 24 C 6.413614 8.592214 4.250738 3.508555 7.413869 25 C 5.582842 7.776328 2.869320 4.832105 6.708915 26 C 3.968112 4.256290 4.434194 11.372072 4.565792 27 C 4.310895 4.309629 5.216641 11.585035 4.639627 28 C 5.374831 4.839120 6.565107 12.913737 5.453291 29 C 6.067261 5.297955 7.223641 13.977477 6.132267 30 C 5.829165 5.250740 6.683880 13.809341 6.075885 31 C 4.846882 4.747709 5.348167 12.568948 5.340559 32 H 2.099626 2.152036 6.400923 9.769803 1.080737 33 H 3.229959 2.150793 6.133806 12.303039 3.150014 34 H 3.214710 4.975883 1.978538 8.181332 4.337541 35 H 5.108552 6.101404 3.321216 10.943639 6.142866 36 H 6.974020 8.972873 3.350899 7.706301 8.280139 37 H 6.979196 9.173104 4.068962 5.637104 8.202565 38 H 8.164660 10.402190 5.836394 3.487595 9.234585 39 H 6.665194 8.738555 4.893294 3.488201 7.544639 40 H 5.159739 7.246114 2.520731 5.647899 6.256283 41 H 4.110461 4.391623 4.985143 10.808861 4.448996 42 H 7.003769 6.004664 8.298734 14.987765 6.940106 43 H 6.625945 5.928625 7.431464 14.701763 6.849225 44 H 3.264235 3.971109 4.035034 10.905890 4.128824 45 H 2.521486 4.196607 2.733614 9.136790 3.756162 46 H 5.583324 6.871479 2.968433 9.613108 6.584650 47 H 6.623798 7.853587 3.464594 10.531449 7.699786 48 H 6.029635 6.830791 4.169471 11.308886 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518798 1.506663 2.483359 17 C 7.216292 4.762575 4.810636 3.914174 4.677917 18 C 6.680900 4.355693 4.268618 3.669748 4.344309 19 C 10.414677 8.933254 8.936909 8.922544 9.254939 20 C 7.408189 5.334085 5.287159 4.936561 5.475493 21 C 8.397311 6.367021 6.524191 6.143353 6.765271 22 C 9.284217 7.446900 7.594055 7.342828 7.879618 23 C 9.285362 7.636670 7.628389 7.536964 7.918427 24 C 8.402695 6.804469 6.607822 6.599995 6.859482 25 C 7.418247 5.607336 5.350837 5.237083 5.548832 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592859 3.568771 2.536965 3.623760 3.675424 28 C 4.221184 4.698788 3.806975 4.768891 4.683818 29 C 4.521314 5.054416 4.348111 5.121329 5.137440 30 C 4.214175 4.367914 3.843128 4.414492 4.679885 31 C 3.558521 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181553 6.618734 7.568327 33 H 1.081515 2.856864 3.537729 4.810495 5.840018 34 H 4.348831 2.645263 1.931026 2.509667 3.071931 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138798 5.719143 5.868594 4.950109 5.679090 37 H 8.632683 6.514236 6.807186 6.304175 7.042543 38 H 10.123112 8.306589 8.554150 8.274263 8.860699 39 H 8.657636 7.268976 6.957006 7.080258 7.202167 40 H 6.864917 5.126893 4.638932 4.612768 4.771682 41 H 3.906264 3.820707 2.739667 3.875078 3.819065 42 H 5.344955 6.099435 5.431046 6.173120 6.106523 43 H 4.867299 5.044427 4.688195 5.085135 5.397078 44 H 2.736065 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001376 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722141 1.400446 26 C 3.861021 6.236330 5.758811 10.319623 6.777512 27 C 4.886750 7.252601 6.585457 10.596485 7.417821 28 C 6.136800 8.537811 7.935504 11.943774 8.799179 29 C 6.574815 8.974337 8.560635 12.967996 9.573817 30 C 5.854490 8.179338 7.946963 12.750333 9.092495 31 C 4.506586 6.813973 6.585663 11.490560 7.752111 32 H 6.802740 8.040501 7.144882 9.018538 7.253458 33 H 5.688129 7.593711 7.199280 11.311402 8.078093 34 H 2.489412 4.245079 3.229228 7.127263 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818110 2.734899 2.724663 4.588570 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776279 4.027397 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863999 6.984304 42 H 7.639953 10.041080 9.638748 13.993084 10.647233 43 H 6.488288 8.720011 8.631025 13.624696 9.850630 44 H 3.342993 5.069747 4.941471 9.816845 6.063089 45 H 2.571646 3.923342 3.505805 8.053051 4.429481 46 H 2.756881 4.791192 4.174120 8.553928 5.068631 47 H 2.695085 4.494732 4.395859 9.426952 5.581244 48 H 3.437676 5.711745 5.399179 10.229338 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086662 9.048549 7.955416 6.740453 27 C 8.739149 9.657218 9.422715 8.216053 7.123670 28 C 10.121057 11.043108 10.790945 9.565942 8.494032 29 C 10.854830 11.875955 11.752528 10.585830 9.433786 30 C 10.305456 11.423965 11.461831 10.391284 9.153602 31 C 8.942494 10.082151 10.175681 9.154088 7.887111 32 H 8.053468 8.508958 8.218418 7.430820 6.913935 33 H 9.089923 10.064529 10.129268 9.234725 8.168137 34 H 5.155131 6.041671 5.872952 4.756764 3.573867 35 H 6.798196 8.069742 8.394608 7.545760 6.169693 36 H 2.924851 4.245390 5.261181 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130282 8.762107 7.500368 6.509239 42 H 11.934131 12.945659 12.796114 11.610045 10.478227 43 H 11.013415 12.183979 12.307550 11.286134 10.016436 44 H 7.009676 8.170445 8.489828 7.732945 6.498093 45 H 5.364797 6.456132 6.741654 6.029196 4.846700 46 H 6.425423 7.411095 7.280396 6.125324 4.893926 47 H 6.780598 7.934261 8.075959 7.110788 5.798532 48 H 7.825695 8.926542 8.915961 7.805392 6.523561 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463563 6.245191 7.015549 7.070518 33 H 3.044794 3.539005 3.907033 3.884086 3.429565 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287383 8.326590 9.605354 10.008499 9.167026 37 H 8.326593 9.166272 10.530235 11.147917 10.474825 38 H 10.060593 10.676160 12.062281 12.863733 12.365131 39 H 8.192035 8.270446 9.572208 10.686525 10.632261 40 H 5.930973 6.198384 7.549218 8.540915 8.353811 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917542 4.969182 4.034986 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347474 3.694251 4.800370 5.516670 5.290032 47 H 4.007626 4.731026 5.656757 5.990227 5.435539 48 H 2.667862 3.178204 3.938773 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376468 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966295 4.925176 0.000000 35 H 2.796648 7.125230 4.720380 3.515219 0.000000 36 H 7.805756 8.861665 8.518165 5.285762 5.201911 37 H 9.093300 8.518448 9.255010 5.684158 6.805446 38 H 11.009710 9.277491 10.904828 7.065711 8.938840 39 H 9.467725 7.466195 9.520625 5.037329 8.088524 40 H 7.143605 6.519851 7.581212 2.783112 5.628325 41 H 3.371841 5.124940 4.127962 3.185735 4.516325 42 H 3.388286 7.773965 4.646100 6.937072 6.028472 43 H 2.134547 7.863791 3.942477 6.556776 4.534102 44 H 2.799662 5.165071 2.694388 3.631112 2.580060 45 H 4.099121 4.604424 3.798659 2.526055 3.094568 46 H 4.288516 7.319743 6.177152 2.624149 3.062930 47 H 4.442090 8.545836 6.759368 3.894073 2.514814 48 H 3.111742 7.776607 5.647109 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709139 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866679 10.172206 7.450037 5.536429 42 H 11.070710 12.231002 13.937778 11.671737 9.566031 43 H 9.655808 11.097077 13.091926 11.581368 9.260952 44 H 5.955785 7.009146 8.973051 8.261352 6.070395 45 H 4.829079 5.474614 7.277583 6.600956 4.538245 46 H 5.804383 6.861045 8.438308 6.353466 4.009309 47 H 5.388495 6.968885 8.867548 7.527564 5.133076 48 H 6.710696 8.105469 9.918249 8.070912 5.680736 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966491 4.506681 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522739 6.479683 6.126827 4.755437 4.377613 47 H 4.896008 6.910717 6.020189 4.915415 4.848547 48 H 3.518284 5.183662 4.622087 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927693555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 1316. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000114 -0.000002954 -0.000001226 2 9 -0.000001020 -0.000001305 -0.000000274 3 9 0.000001002 0.000002909 0.000000927 4 8 0.000000414 0.000000886 0.000000261 5 7 -0.000002056 0.000000747 0.000000929 6 7 -0.000002029 0.000001412 0.000001180 7 7 -0.000002983 0.000002167 0.000001765 8 7 0.000000630 -0.000000929 -0.000000568 9 7 0.000001265 0.000001260 0.000000127 10 6 -0.000002593 0.000002209 0.000001617 11 6 -0.000002495 0.000001217 0.000001141 12 6 -0.000001338 -0.000000264 0.000000269 13 6 -0.000000105 -0.000000036 0.000000049 14 6 0.000000562 -0.000001086 -0.000000589 15 6 0.000001832 -0.000000893 -0.000000883 16 6 0.000000338 -0.000001520 -0.000000777 17 6 0.000000124 -0.000002641 -0.000001104 18 6 0.000000460 -0.000001495 -0.000000771 19 6 0.000001255 0.000000704 0.000000113 20 6 0.000000597 -0.000000928 -0.000000498 21 6 0.000000195 -0.000001409 -0.000000682 22 6 0.000000276 -0.000000830 -0.000000455 23 6 0.000000945 0.000000207 -0.000000205 24 6 0.000001363 0.000000736 -0.000000217 25 6 0.000001213 0.000000134 -0.000000281 26 6 0.000000010 0.000000401 0.000000141 27 6 0.000000496 0.000001474 0.000000464 28 6 0.000000576 0.000001831 0.000000584 29 6 0.000000079 0.000001190 0.000000475 30 6 -0.000000446 0.000000108 0.000000159 31 6 -0.000000462 -0.000000270 0.000000006 32 1 -0.000002817 0.000002935 0.000002008 33 1 -0.000002588 0.000000831 0.000001074 34 1 0.000000507 0.000000554 0.000000083 35 1 0.000000128 -0.000001766 -0.000000754 36 1 0.000000043 -0.000003306 -0.000001372 37 1 -0.000000260 -0.000002268 -0.000000860 38 1 0.000000052 -0.000001284 -0.000000518 39 1 0.000001854 0.000001551 0.000000137 40 1 0.000001526 0.000000561 -0.000000195 41 1 0.000000856 0.000002034 0.000000603 42 1 0.000000134 0.000001509 0.000000584 43 1 -0.000000820 -0.000000453 0.000000043 44 1 -0.000001861 -0.000000916 0.000000149 45 1 -0.000001496 -0.000000573 0.000000188 46 1 0.000002266 -0.000000195 -0.000000721 47 1 0.000002301 -0.000001626 -0.000001319 48 1 0.000001955 -0.000000619 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 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 0.000000141 RMS 0.000000029 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= 1.14D-11 DEPred=-2.35D-12 R=-4.84D+00 Trust test=-4.84D+00 RLast= 8.66D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00130 0.00243 0.00348 0.00515 Eigenvalues --- 0.00734 0.00982 0.01243 0.01399 0.01648 Eigenvalues --- 0.01759 0.01827 0.01919 0.02095 0.02103 Eigenvalues --- 0.02151 0.02160 0.02191 0.02195 0.02203 Eigenvalues --- 0.02206 0.02212 0.02221 0.02234 0.02244 Eigenvalues --- 0.02256 0.02267 0.02282 0.02287 0.02390 Eigenvalues --- 0.02490 0.02706 0.02909 0.03567 0.04432 Eigenvalues --- 0.04855 0.04995 0.05149 0.05494 0.05567 Eigenvalues --- 0.05667 0.05947 0.06701 0.06962 0.07749 Eigenvalues --- 0.08363 0.08494 0.08713 0.09521 0.13035 Eigenvalues --- 0.14188 0.15662 0.15843 0.15967 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16013 Eigenvalues --- 0.16018 0.16073 0.16414 0.17384 0.17934 Eigenvalues --- 0.19082 0.20069 0.21743 0.22009 0.22312 Eigenvalues --- 0.22676 0.22983 0.23102 0.23589 0.24159 Eigenvalues --- 0.24373 0.24627 0.24827 0.24977 0.25005 Eigenvalues --- 0.25118 0.25354 0.25818 0.26382 0.27851 Eigenvalues --- 0.28865 0.29407 0.30406 0.30821 0.31280 Eigenvalues --- 0.33168 0.34171 0.34357 0.34552 0.34565 Eigenvalues --- 0.34669 0.34903 0.35008 0.35392 0.35471 Eigenvalues --- 0.35493 0.35502 0.35545 0.35589 0.35620 Eigenvalues --- 0.35704 0.35834 0.36103 0.36572 0.37778 Eigenvalues --- 0.39366 0.39462 0.40230 0.42354 0.42604 Eigenvalues --- 0.43092 0.43947 0.45712 0.45828 0.46483 Eigenvalues --- 0.46885 0.46997 0.47247 0.47644 0.47894 Eigenvalues --- 0.48084 0.49583 0.50141 0.51460 0.52320 Eigenvalues --- 0.53421 0.53751 0.54366 0.56489 0.60049 Eigenvalues --- 0.64816 0.68170 1.30400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.80834652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56068 0.43932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 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-0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.462941D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947476 6.664922 2 9 0 -2.011505 10.803140 2.889735 3 9 0 2.350432 9.529460 -0.057391 4 8 0 1.107024 8.410678 4.442216 5 7 0 1.134173 11.170698 5.057501 6 7 0 2.182720 10.901425 5.860910 7 7 0 2.701744 12.555606 4.412704 8 7 0 -0.483065 7.355952 6.490670 9 7 0 3.712689 4.224986 12.039364 10 6 0 3.095490 11.756036 5.439313 11 6 0 1.462219 12.152983 4.199059 12 6 0 -0.086746 10.392945 5.137921 13 6 0 -0.044993 9.172811 4.182697 14 6 0 -1.330246 8.307958 4.366117 15 6 0 -1.303580 7.079376 3.446962 16 6 0 -1.463251 7.860840 5.798747 17 6 0 -2.194704 7.255945 8.035823 18 6 0 -0.876002 7.013150 7.769671 19 6 0 2.938082 4.698282 11.320498 20 6 0 0.107474 6.424448 8.696820 21 6 0 -0.143001 6.372004 10.074297 22 6 0 0.779594 5.803808 10.938402 23 6 0 1.975768 5.285764 10.427671 24 6 0 2.242414 5.340256 9.055336 25 6 0 1.310185 5.907541 8.199283 26 6 0 0.061079 9.664468 2.744106 27 6 0 1.175291 9.353170 1.965814 28 6 0 1.265838 9.842490 0.671813 29 6 0 0.286639 10.641013 0.103423 30 6 0 -0.829849 10.957615 0.870883 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075913 11.808811 5.890952 33 1 0 0.774568 12.537124 3.457948 34 1 0 0.973775 7.975260 5.303786 35 1 0 -2.195501 8.928249 4.118767 36 1 0 -2.751220 7.051439 8.938378 37 1 0 -1.057102 6.792547 10.479344 38 1 0 0.584382 5.766340 12.004035 39 1 0 3.171413 4.937511 8.667885 40 1 0 1.505832 5.947239 7.134021 41 1 0 1.965606 8.736363 2.373615 42 1 0 0.400003 11.002640 -0.911414 43 1 0 -1.629125 11.578427 0.483682 44 1 0 -0.935014 11.038170 4.903696 45 1 0 -0.171299 10.052919 6.171593 46 1 0 -0.415651 6.478941 3.655553 47 1 0 -2.191446 6.465194 3.611194 48 1 0 -1.283121 7.386010 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828282 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455296 3.837916 5.507729 2.827901 0.000000 6 N 5.987593 5.140921 6.077558 3.061640 1.348119 7 N 7.641814 5.254074 5.409504 4.441220 2.188838 8 N 2.555509 5.214017 7.458549 2.799463 4.384258 9 N 9.343829 12.639392 13.278730 9.056830 10.180278 10 C 7.260388 5.787033 5.977166 4.017415 2.082106 11 C 6.584059 3.950084 5.078304 3.766980 1.345147 12 C 4.072495 2.987858 5.803164 2.416294 1.449831 13 C 4.022186 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723268 3.831199 5.624518 2.928123 5.027464 16 C 1.734123 4.173735 7.184903 2.957839 4.272144 17 C 1.716959 6.252869 9.556529 5.014860 5.939454 18 C 2.539534 6.282290 8.832021 4.117940 5.355546 19 C 8.188716 11.525860 12.375054 8.027790 9.185389 20 C 3.984517 7.575305 9.555531 4.800610 6.068413 21 C 4.696665 8.645473 10.901277 6.118749 7.058815 22 C 6.071686 9.877479 11.715609 7.007383 7.969582 23 C 6.755367 10.156784 11.317502 6.807751 8.011208 24 C 6.293536 9.271114 10.030099 5.656631 7.155762 25 C 4.977569 7.949328 9.075962 4.519128 6.132096 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650570 3.586590 28 C 7.575750 4.072224 1.343901 4.036242 4.584292 29 C 7.801855 3.615423 2.349607 4.946974 5.053886 30 C 6.868945 2.344342 3.607701 4.795080 4.629316 31 C 5.549084 1.353477 4.062833 3.679102 3.618572 32 H 8.065732 6.861147 6.599660 4.739246 3.123406 33 H 6.731968 3.330431 4.887434 4.255217 2.134246 34 H 4.165586 4.768275 5.749169 0.974498 3.208926 35 H 2.834424 2.249354 6.202198 3.358447 4.122684 36 H 2.452826 7.156012 10.634439 6.078572 6.864821 37 H 4.417729 8.637007 11.407224 6.614279 7.305222 38 H 6.771101 10.732123 12.757665 8.027875 8.818373 39 H 7.120636 9.729093 9.893960 5.846440 7.485842 40 H 4.918533 7.346115 8.078494 3.670612 5.633346 41 H 6.582505 4.511691 2.585901 2.263260 3.717595 42 H 8.834313 4.505986 2.589167 5.989951 6.016245 43 H 7.291839 2.556634 4.508647 5.761175 5.359280 44 H 4.094785 2.295672 6.138628 3.359554 2.079124 45 H 3.531314 3.836637 6.740429 2.705884 2.048142 46 H 4.207395 4.672465 5.544622 2.582437 5.136146 47 H 3.481063 4.401212 6.593702 3.918598 5.940818 48 H 4.619233 3.528222 4.881589 3.307314 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480334 6.441844 0.000000 9 N 9.224366 11.339629 7.628584 0.000000 10 C 1.319565 1.359512 5.768202 10.032862 0.000000 11 C 2.201651 1.320671 5.661018 11.374890 2.088868 12 C 2.435517 3.602599 3.348183 10.005466 3.474979 13 C 3.281344 4.363573 2.969786 10.016405 4.256145 14 C 4.615346 5.856759 2.477451 10.048909 5.712104 15 C 5.708721 6.853056 3.164475 10.350839 6.722532 16 C 4.747855 6.427218 1.301705 8.885668 6.006985 17 C 6.097673 8.073946 2.308074 7.753215 7.414772 18 C 5.302625 7.401913 1.381215 6.860045 6.610468 19 C 8.297991 10.464751 6.488041 1.157927 9.188308 20 C 5.691428 7.916753 2.466481 5.385890 6.925707 21 C 6.608877 8.853425 3.731779 4.830892 7.807605 22 C 7.330443 9.584685 4.877066 3.508253 8.428071 23 C 7.241118 9.463481 5.082471 2.596092 8.246328 24 C 6.413620 8.592223 4.250738 3.508555 7.413879 25 C 5.582848 7.776335 2.869319 4.832105 6.708923 26 C 3.968109 4.256290 4.434195 11.372073 4.565790 27 C 4.310891 4.309631 5.216642 11.585037 4.639625 28 C 5.374826 4.839121 6.565108 12.913739 5.453287 29 C 6.067256 5.297952 7.223642 13.977478 6.132262 30 C 5.829161 5.250736 6.683880 13.809342 6.075880 31 C 4.846879 4.747706 5.348168 12.568949 5.340555 32 H 2.099626 2.152036 6.400930 9.769816 1.080737 33 H 3.229959 2.150793 6.133808 12.303044 3.150014 34 H 3.214713 4.975889 1.978539 8.181333 4.337547 35 H 5.108553 6.101404 3.321217 10.943639 6.142866 36 H 6.974021 8.972870 3.350899 7.706301 8.280139 37 H 6.979202 9.173107 4.068963 5.637104 8.202570 38 H 8.164666 10.402196 5.836394 3.487595 9.234593 39 H 6.665200 8.738565 4.893293 3.488201 7.544649 40 H 5.159744 7.246122 2.520730 5.647899 6.256291 41 H 4.110458 4.391628 4.985145 10.808863 4.448996 42 H 7.003764 6.004660 8.298735 14.987767 6.940100 43 H 6.625940 5.928619 7.431465 14.701764 6.849220 44 H 3.264235 3.971108 4.035032 10.905888 4.128824 45 H 2.521486 4.196607 2.733613 9.136788 3.756162 46 H 5.583323 6.871483 2.968431 9.613105 6.584652 47 H 6.623799 7.853589 3.464592 10.531448 7.699788 48 H 6.029634 6.830792 4.169470 11.308884 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483359 17 C 7.216289 4.762572 4.810635 3.914175 4.677918 18 C 6.680900 4.355691 4.268617 3.669748 4.344309 19 C 10.414683 8.933254 8.936909 8.922544 9.254937 20 C 7.408191 5.334084 5.287159 4.936561 5.475492 21 C 8.397313 6.367019 6.524192 6.143353 6.765270 22 C 9.284220 7.446899 7.594056 7.342828 7.879617 23 C 9.285367 7.636670 7.628389 7.536964 7.918426 24 C 8.402701 6.804469 6.607823 6.599995 6.859480 25 C 7.418251 5.607335 5.350837 5.237083 5.548830 26 C 3.205119 2.506567 1.523982 2.531170 3.006494 27 C 3.592863 3.568772 2.536965 3.623760 3.675424 28 C 4.221186 4.698788 3.806975 4.768891 4.683820 29 C 4.521314 5.054416 4.348111 5.121330 5.137442 30 C 4.214172 4.367914 3.843129 4.414492 4.679887 31 C 3.558519 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460882 5.181554 6.618735 7.568328 33 H 1.081515 2.856864 3.537732 4.810495 5.840021 34 H 4.348836 2.645263 1.931026 2.509666 3.071929 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138793 5.719139 5.868593 4.950109 5.679092 37 H 8.632683 6.514235 6.807186 6.304175 7.042543 38 H 10.123115 8.306589 8.554151 8.274263 8.860698 39 H 8.657643 7.268975 6.957007 7.080258 7.202165 40 H 6.864923 5.126892 4.638932 4.612768 4.771680 41 H 3.906269 3.820707 2.739667 3.875078 3.819065 42 H 5.344954 6.099435 5.431047 6.173120 6.106525 43 H 4.867294 5.044427 4.688195 5.085135 5.397080 44 H 2.736064 1.091209 2.188959 2.810562 4.234379 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001379 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765106 2.455004 2.421152 25 C 4.155707 3.758878 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319624 6.777513 27 C 4.886750 7.252601 6.585458 10.596486 7.417822 28 C 6.136801 8.537811 7.935505 11.943775 8.799180 29 C 6.574815 8.974336 8.560635 12.967997 9.573818 30 C 5.854490 8.179337 7.946963 12.750334 9.092495 31 C 4.506585 6.813971 6.585663 11.490561 7.752111 32 H 6.802743 8.040504 7.144887 9.018550 7.253466 33 H 5.688128 7.593706 7.199280 11.311407 8.078094 34 H 2.489412 4.245079 3.229228 7.127264 3.829905 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734899 2.724663 4.588570 2.160816 38 H 6.861875 5.068427 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776279 4.027397 2.685768 4.597589 2.150692 41 H 4.924950 7.180558 6.337319 9.864001 6.984305 42 H 7.639954 10.041080 9.638748 13.993086 10.647234 43 H 6.488288 8.720009 8.631025 13.624696 9.850630 44 H 3.342989 5.069741 4.941466 9.816843 6.063085 45 H 2.571646 3.923339 3.505803 8.053049 4.429479 46 H 2.756881 4.791193 4.174119 8.553926 5.068629 47 H 2.695085 4.494734 4.395859 9.426950 5.581244 48 H 3.437677 5.711746 5.399179 10.229336 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086663 9.048550 7.955416 6.740454 27 C 8.739150 9.657219 9.422716 8.216054 7.123671 28 C 10.121058 11.043109 10.790947 9.565943 8.494033 29 C 10.854831 11.875956 11.752529 10.585831 9.433787 30 C 10.305456 11.423965 11.461832 10.391285 9.153603 31 C 8.942494 10.082151 10.175682 9.154088 7.887111 32 H 8.053476 8.508968 8.218429 7.430831 6.913945 33 H 9.089923 10.064530 10.129272 9.234730 8.168141 34 H 5.155132 6.041672 5.872953 4.756765 3.573868 35 H 6.798196 8.069742 8.394608 7.545760 6.169693 36 H 2.924851 4.245389 5.261181 5.279982 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326879 9.130284 8.762109 7.500370 6.509241 42 H 11.934132 12.945660 12.796116 11.610047 10.478229 43 H 11.013415 12.183978 12.307550 11.286135 10.016436 44 H 7.009673 8.170442 8.489826 7.732942 6.498090 45 H 5.364796 6.456130 6.741652 6.029194 4.846698 46 H 6.425422 7.411093 7.280394 6.125322 4.893923 47 H 6.780598 7.934260 8.075957 7.110786 5.798530 48 H 7.825694 8.926541 8.915959 7.805390 6.523559 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463560 6.245187 7.015542 7.070512 33 H 3.044797 3.539012 3.907039 3.884090 3.429565 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021710 4.065967 36 H 7.287382 8.326590 9.605354 10.008499 9.167025 37 H 8.326593 9.166273 10.530236 11.147917 10.474825 38 H 10.060593 10.676161 12.062282 12.863734 12.365131 39 H 8.192036 8.270447 9.572210 10.686527 10.632262 40 H 5.930974 6.198386 7.549220 8.540916 8.353812 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347475 3.694253 4.800372 5.516673 5.290035 47 H 4.007627 4.731026 5.656758 5.990228 5.435541 48 H 2.667862 3.178204 3.938774 4.281110 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966300 4.925181 0.000000 35 H 2.796647 7.125230 4.720378 3.515219 0.000000 36 H 7.805754 8.861667 8.518159 5.285763 5.201911 37 H 9.093300 8.518456 9.255008 5.684159 6.805446 38 H 11.009710 9.277502 10.904829 7.065712 8.938840 39 H 9.467725 7.466207 9.520632 5.037329 8.088524 40 H 7.143606 6.519860 7.581217 2.783112 5.628325 41 H 3.371841 5.124939 4.127971 3.185735 4.516324 42 H 3.388286 7.773957 4.646103 6.937072 6.028472 43 H 2.134547 7.863784 3.942474 6.556776 4.534101 44 H 2.799664 5.165071 2.694387 3.631112 2.580060 45 H 4.099122 4.604424 3.798658 2.526054 3.094571 46 H 4.288518 7.319745 6.177156 2.624147 3.062930 47 H 4.442091 8.545838 6.759369 3.894072 2.514814 48 H 3.111745 7.776607 5.647113 3.725561 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753678 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866680 10.172208 7.450039 5.536431 42 H 11.070709 12.231002 13.937779 11.671738 9.566032 43 H 9.655806 11.097077 13.091926 11.581369 9.260953 44 H 5.955778 7.009142 8.973048 8.261350 6.070393 45 H 4.829076 5.474613 7.277582 6.600954 4.538243 46 H 5.804384 6.861044 8.438307 6.353464 4.009307 47 H 5.388498 6.968886 8.867547 7.527562 5.133074 48 H 6.710698 8.105469 9.918248 8.070909 5.680734 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966493 4.506683 0.000000 45 H 4.552397 7.169194 6.066693 1.778073 0.000000 46 H 3.522740 6.479687 6.126830 4.755436 4.377612 47 H 4.896008 6.910718 6.020191 4.915414 4.848547 48 H 3.518283 5.183664 4.622090 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926933217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000003 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2054 93. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000045 -0.000002989 -0.000001240 2 9 -0.000001022 -0.000001300 -0.000000251 3 9 0.000000989 0.000002896 0.000000945 4 8 0.000000382 0.000000912 0.000000232 5 7 -0.000002116 0.000000742 0.000000878 6 7 -0.000002086 0.000001521 0.000001289 7 7 -0.000002973 0.000002107 0.000001633 8 7 0.000000668 -0.000000864 -0.000000505 9 7 0.000001282 0.000001264 0.000000137 10 6 -0.000002585 0.000002170 0.000001636 11 6 -0.000002445 0.000001246 0.000001173 12 6 -0.000001306 -0.000000234 0.000000258 13 6 -0.000000051 -0.000000102 0.000000055 14 6 0.000000528 -0.000001086 -0.000000613 15 6 0.000001865 -0.000000915 -0.000000905 16 6 0.000000367 -0.000001504 -0.000000759 17 6 0.000000183 -0.000002666 -0.000001160 18 6 0.000000466 -0.000001513 -0.000000775 19 6 0.000001278 0.000000671 0.000000137 20 6 0.000000596 -0.000000926 -0.000000507 21 6 0.000000199 -0.000001441 -0.000000735 22 6 0.000000266 -0.000000827 -0.000000431 23 6 0.000000908 0.000000236 -0.000000219 24 6 0.000001397 0.000000735 -0.000000247 25 6 0.000001168 0.000000182 -0.000000251 26 6 -0.000000017 0.000000397 0.000000196 27 6 0.000000485 0.000001491 0.000000478 28 6 0.000000604 0.000001852 0.000000531 29 6 0.000000037 0.000001167 0.000000529 30 6 -0.000000453 0.000000100 0.000000148 31 6 -0.000000434 -0.000000257 -0.000000024 32 1 -0.000002811 0.000002929 0.000002014 33 1 -0.000002587 0.000000803 0.000001093 34 1 0.000000516 0.000000554 0.000000098 35 1 0.000000121 -0.000001758 -0.000000753 36 1 0.000000025 -0.000003312 -0.000001385 37 1 -0.000000261 -0.000002284 -0.000000864 38 1 0.000000061 -0.000001295 -0.000000531 39 1 0.000001850 0.000001562 0.000000155 40 1 0.000001523 0.000000563 -0.000000186 41 1 0.000000873 0.000002021 0.000000607 42 1 0.000000136 0.000001507 0.000000579 43 1 -0.000000802 -0.000000461 0.000000044 44 1 -0.000001855 -0.000000887 0.000000134 45 1 -0.000001509 -0.000000592 0.000000182 46 1 0.000002255 -0.000000194 -0.000000720 47 1 0.000002288 -0.000001626 -0.000001309 48 1 0.000001949 -0.000000596 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001251 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 0.000000040 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 Trust test= 0.00D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00131 0.00252 0.00360 0.00648 Eigenvalues --- 0.00751 0.00974 0.01232 0.01457 0.01648 Eigenvalues --- 0.01750 0.01829 0.01918 0.02094 0.02101 Eigenvalues --- 0.02151 0.02159 0.02194 0.02195 0.02205 Eigenvalues --- 0.02205 0.02212 0.02221 0.02234 0.02244 Eigenvalues --- 0.02257 0.02267 0.02283 0.02285 0.02406 Eigenvalues --- 0.02491 0.02696 0.02899 0.03589 0.04443 Eigenvalues --- 0.04874 0.05015 0.05152 0.05459 0.05562 Eigenvalues --- 0.05667 0.05953 0.06677 0.06962 0.07715 Eigenvalues --- 0.08366 0.08637 0.08724 0.09573 0.13037 Eigenvalues --- 0.14067 0.15705 0.15917 0.15975 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16022 0.16066 0.16410 0.17352 0.17934 Eigenvalues --- 0.18961 0.20053 0.21713 0.22005 0.22481 Eigenvalues --- 0.22666 0.23001 0.23101 0.23611 0.24148 Eigenvalues --- 0.24353 0.24648 0.24808 0.24985 0.25015 Eigenvalues --- 0.25086 0.25357 0.25860 0.26521 0.27870 Eigenvalues --- 0.28775 0.29427 0.30371 0.30930 0.31302 Eigenvalues --- 0.33198 0.34193 0.34406 0.34545 0.34587 Eigenvalues --- 0.34676 0.34912 0.35015 0.35405 0.35479 Eigenvalues --- 0.35494 0.35502 0.35543 0.35586 0.35609 Eigenvalues --- 0.35719 0.35838 0.36104 0.36675 0.37985 Eigenvalues --- 0.39341 0.39653 0.40196 0.42402 0.42620 Eigenvalues --- 0.43062 0.44003 0.45674 0.45825 0.46487 Eigenvalues --- 0.46807 0.47010 0.47313 0.47666 0.48007 Eigenvalues --- 0.48091 0.49492 0.50129 0.51790 0.52578 Eigenvalues --- 0.53604 0.53759 0.54424 0.56567 0.60064 Eigenvalues --- 0.64699 0.68396 1.30390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.47976335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80434 0.19566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 -0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.779753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947455 6.664914 2 9 0 -2.011509 10.803141 2.889733 3 9 0 2.350432 9.529464 -0.057388 4 8 0 1.107020 8.410682 4.442217 5 7 0 1.134171 11.170694 5.057511 6 7 0 2.182710 10.901417 5.860930 7 7 0 2.701760 12.555584 4.412717 8 7 0 -0.483065 7.355954 6.490668 9 7 0 3.712700 4.225009 12.039364 10 6 0 3.095490 11.756017 5.439334 11 6 0 1.462232 12.152972 4.199066 12 6 0 -0.086753 10.392948 5.137921 13 6 0 -0.044997 9.172813 4.182697 14 6 0 -1.330249 8.307958 4.366114 15 6 0 -1.303583 7.079379 3.446956 16 6 0 -1.463254 7.860837 5.798743 17 6 0 -2.194709 7.255926 8.035815 18 6 0 -0.876003 7.013144 7.769666 19 6 0 2.938091 4.698299 11.320497 20 6 0 0.107475 6.424449 8.696817 21 6 0 -0.142992 6.372023 10.074296 22 6 0 0.779606 5.803832 10.938402 23 6 0 1.975774 5.285775 10.427669 24 6 0 2.242411 5.340248 9.055331 25 6 0 1.310179 5.907528 8.199278 26 6 0 0.061077 9.664471 2.744107 27 6 0 1.175290 9.353174 1.965816 28 6 0 1.265838 9.842494 0.671814 29 6 0 0.286639 10.641015 0.103424 30 6 0 -0.829851 10.957616 0.870882 31 6 0 -0.920231 10.467505 2.162849 32 1 0 4.075910 11.808786 5.890980 33 1 0 0.774589 12.537116 3.457949 34 1 0 0.973773 7.975266 5.303789 35 1 0 -2.195504 8.928250 4.118767 36 1 0 -2.751225 7.051411 8.938367 37 1 0 -1.057087 6.792577 10.479343 38 1 0 0.584402 5.766379 12.004037 39 1 0 3.171405 4.937493 8.667880 40 1 0 1.505819 5.947212 7.134014 41 1 0 1.965605 8.736367 2.373618 42 1 0 0.400003 11.002642 -0.911414 43 1 0 -1.629127 11.578428 0.483680 44 1 0 -0.935016 11.038177 4.903687 45 1 0 -0.171316 10.052922 6.171592 46 1 0 -0.415653 6.478945 3.655544 47 1 0 -2.191448 6.465195 3.611188 48 1 0 -1.283127 7.386017 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828291 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660530 4.226026 4.800437 0.000000 5 N 5.455304 3.837923 5.507733 2.827895 0.000000 6 N 5.987592 5.140927 6.077571 3.061636 1.348119 7 N 7.641823 5.254087 5.409499 4.441203 2.188838 8 N 2.555509 5.214017 7.458545 2.799459 4.384249 9 N 9.343829 12.639388 13.278721 9.056824 10.180257 10 C 7.260390 5.787043 5.977174 4.017402 2.082106 11 C 6.584073 3.950097 5.078297 3.766966 1.345147 12 C 4.072506 2.987857 5.803164 2.416294 1.449831 13 C 4.022190 2.863021 4.882991 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723262 3.831196 5.624515 2.928126 5.027464 16 C 1.734123 4.173737 7.184901 2.957837 4.272142 17 C 1.716959 6.252875 9.556527 5.014860 5.939456 18 C 2.539534 6.282292 8.832017 4.117938 5.355540 19 C 8.188716 11.525858 12.375046 8.027785 9.185370 20 C 3.984517 7.575306 9.555526 4.800607 6.068402 21 C 4.696666 8.645467 10.901266 6.118739 7.058790 22 C 6.071688 9.877473 11.715597 7.007373 7.969555 23 C 6.755367 10.156783 11.317495 6.807747 8.011191 24 C 6.293535 9.271118 10.030097 5.656633 7.155758 25 C 4.977567 7.949333 9.075961 4.519132 6.132096 26 C 5.240830 2.369259 3.620463 2.355751 2.961769 27 C 6.417440 3.621010 2.346358 2.650569 3.586593 28 C 7.575752 4.072224 1.343901 4.036242 4.584298 29 C 7.801857 3.615423 2.349607 4.946973 5.053894 30 C 6.868950 2.344342 3.607701 4.795079 4.629325 31 C 5.549090 1.353477 4.062833 3.679102 3.618579 32 H 8.065730 6.861157 6.599672 4.739233 3.123406 33 H 6.731987 3.330446 4.887417 4.255203 2.134246 34 H 4.165587 4.768276 5.749169 0.974499 3.208917 35 H 2.834426 2.249355 6.202199 3.358447 4.122685 36 H 2.452826 7.156020 10.634438 6.078572 6.864826 37 H 4.417731 8.636997 11.407210 6.614265 7.305189 38 H 6.771103 10.732113 12.757650 8.027863 8.818338 39 H 7.120634 9.729100 9.893962 5.846447 7.485845 40 H 4.918530 7.346125 8.078500 3.670625 5.633361 41 H 6.582505 4.511692 2.585901 2.263259 3.717595 42 H 8.834315 4.505986 2.589167 5.989950 6.016253 43 H 7.291845 2.556634 4.508647 5.761175 5.359290 44 H 4.094809 2.295668 6.138620 3.359553 2.079124 45 H 3.531319 3.836630 6.740432 2.705889 2.048142 46 H 4.207390 4.672462 5.544615 2.582440 5.136144 47 H 3.481052 4.401210 6.593700 3.918600 5.940817 48 H 4.619227 3.528216 4.881588 3.307319 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480316 6.441828 0.000000 9 N 9.224335 11.339587 7.628584 0.000000 10 C 1.319565 1.359512 5.768181 10.032818 0.000000 11 C 2.201651 1.320671 5.661007 11.374862 2.088868 12 C 2.435517 3.602599 3.348182 10.005460 3.474979 13 C 3.281343 4.363568 2.969783 10.016401 4.256141 14 C 4.615342 5.856756 2.477451 10.048909 5.712099 15 C 5.708720 6.853050 3.164479 10.350845 6.722526 16 C 4.747846 6.427213 1.301705 8.885668 6.006975 17 C 6.097665 8.073947 2.308074 7.753216 7.414765 18 C 5.302609 7.401901 1.381215 6.860045 6.610450 19 C 8.297960 10.464712 6.488041 1.157927 9.188266 20 C 5.691406 7.916732 2.466481 5.385890 6.925680 21 C 6.608839 8.853390 3.731776 4.830893 7.807562 22 C 7.330402 9.584644 4.877064 3.508254 8.428023 23 C 7.241089 9.463447 5.082471 2.596093 8.246289 24 C 6.413608 8.592202 4.250739 3.508555 7.413857 25 C 5.582840 7.776322 2.869322 4.832105 6.708908 26 C 3.968116 4.256290 4.434192 11.372067 4.565794 27 C 4.310900 4.309625 5.216639 11.585029 4.639628 28 C 5.374839 4.839120 6.565105 12.913731 5.453296 29 C 6.067270 5.297961 7.223639 13.977471 6.132276 30 C 5.829173 5.250750 6.683878 13.809336 6.075895 31 C 4.846888 4.747715 5.348166 12.568944 5.340565 32 H 2.099626 2.152036 6.400905 9.769761 1.080737 33 H 3.229958 2.150793 6.133801 12.303020 3.150014 34 H 3.214700 4.975868 1.978537 8.181328 4.337527 35 H 5.108549 6.101406 3.321216 10.943638 6.142865 36 H 6.974014 8.972874 3.350899 7.706301 8.280135 37 H 6.979154 9.173065 4.068958 5.637105 8.202519 38 H 8.164617 10.402146 5.836392 3.487595 9.234536 39 H 6.665199 8.738552 4.893296 3.488200 7.544636 40 H 5.159755 7.246124 2.520735 5.647900 6.256293 41 H 4.110465 4.391613 4.985141 10.808855 4.448993 42 H 7.003779 6.004672 8.298733 14.987759 6.940117 43 H 6.625953 5.928638 7.431464 14.701759 6.849237 44 H 3.264234 3.971109 4.035039 10.905889 4.128824 45 H 2.521486 4.196608 2.733612 9.136789 3.756163 46 H 5.583321 6.871471 2.968437 9.613115 6.584643 47 H 6.623795 7.853583 3.464597 10.531455 7.699781 48 H 6.029636 6.830788 4.169474 11.308892 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827242 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956861 2.518798 1.506663 2.483359 17 C 7.216295 4.762580 4.810637 3.914174 4.677916 18 C 6.680895 4.355694 4.268617 3.669748 4.344310 19 C 10.414657 8.933250 8.936905 8.922544 9.254943 20 C 7.408178 5.334084 5.287157 4.936562 5.475496 21 C 8.397287 6.367009 6.524183 6.143351 6.765275 22 C 9.284191 7.446888 7.594047 7.342827 7.879623 23 C 9.285344 7.636666 7.628385 7.536964 7.918431 24 C 8.402690 6.804475 6.607825 6.599997 6.859484 25 C 7.418247 5.607345 5.350842 5.237086 5.548833 26 C 3.205118 2.506567 1.523982 2.531170 3.006492 27 C 3.592855 3.568771 2.536965 3.623760 3.675423 28 C 4.221183 4.698788 3.806975 4.768891 4.683817 29 C 4.521319 5.054415 4.348111 5.121329 5.137438 30 C 4.214183 4.367913 3.843128 4.414491 4.679883 31 C 3.558527 3.090517 2.553830 3.112255 3.643527 32 H 3.132467 4.460881 5.181550 6.618729 7.568322 33 H 1.081515 2.856864 3.537727 4.810497 5.840018 34 H 4.348820 2.645263 1.931026 2.509669 3.071936 35 H 4.876917 2.762399 2.165313 1.092981 2.159902 36 H 8.138803 5.719150 5.868596 4.950109 5.679088 37 H 8.632652 6.514216 6.807173 6.304170 7.042547 38 H 10.123079 8.306572 8.554139 8.274260 8.860704 39 H 8.657638 7.268988 6.957014 7.080262 7.202168 40 H 6.864931 5.126913 4.638944 4.612773 4.771681 41 H 3.906256 3.820707 2.739666 3.875078 3.819065 42 H 5.344960 6.099435 5.431046 6.173119 6.106520 43 H 4.867309 5.044426 4.688195 5.085135 5.397076 44 H 2.736066 1.091209 2.188960 2.810568 4.234382 45 H 3.312031 1.091442 2.178590 2.765461 4.188989 46 H 6.001371 4.198218 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722142 1.400446 26 C 3.861021 6.236331 5.758810 10.319619 6.777511 27 C 4.886749 7.252601 6.585455 10.596480 7.417818 28 C 6.136800 8.537811 7.935503 11.943769 8.799176 29 C 6.574814 8.974337 8.560634 12.967991 9.573815 30 C 5.854491 8.179340 7.946963 12.750329 9.092494 31 C 4.506587 6.813975 6.585663 11.490557 7.752110 32 H 6.802731 8.040492 7.144864 9.018498 7.253432 33 H 5.688132 7.593717 7.199279 11.311386 8.078086 34 H 2.489412 4.245078 3.229226 7.127259 3.829901 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734905 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776281 4.027392 2.685767 4.597589 2.150692 41 H 4.924948 7.180556 6.337316 9.863994 6.984301 42 H 7.639953 10.041081 9.638747 13.993079 10.647231 43 H 6.488289 8.720014 8.631026 13.624692 9.850629 44 H 3.343001 5.069760 4.941478 9.816845 6.063094 45 H 2.571645 3.923344 3.505806 8.053050 4.429481 46 H 2.756882 4.791191 4.174122 8.553935 5.068635 47 H 2.695084 4.494728 4.395860 9.426958 5.581247 48 H 3.437676 5.711743 5.399180 10.229343 6.521011 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086654 9.048546 7.955418 6.740457 27 C 8.739140 9.657209 9.422711 8.216054 7.123673 28 C 10.121048 11.043099 10.790941 9.565943 8.494035 29 C 10.854822 11.875946 11.752524 10.585831 9.433789 30 C 10.305448 11.423957 11.461828 10.391286 9.153606 31 C 8.942486 10.082144 10.175678 9.154091 7.887115 32 H 8.053425 8.508910 8.218381 7.430802 6.913924 33 H 9.089905 10.064507 10.129254 9.234722 8.168138 34 H 5.155122 6.041663 5.872948 4.756767 3.573872 35 H 6.798192 8.069739 8.394607 7.545761 6.169695 36 H 2.924856 4.245393 5.261180 5.279978 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130273 8.762102 7.500369 6.509242 42 H 11.934123 12.945650 12.796110 11.610046 10.478230 43 H 11.013408 12.183971 12.307547 11.286137 10.016440 44 H 7.009671 8.170439 8.489830 7.732954 6.498105 45 H 5.364785 6.456121 6.741653 6.029206 4.846713 46 H 6.425430 7.411103 7.280403 6.125328 4.893928 47 H 6.780605 7.934269 8.075964 7.110788 5.798530 48 H 7.825698 8.926547 8.915965 7.805395 6.523564 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533515 5.463565 6.245199 7.015560 7.070529 33 H 3.044792 3.538997 3.907027 3.884087 3.429572 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742968 4.022190 4.969730 5.021711 4.065968 36 H 7.287385 8.326590 9.605354 10.008501 9.167030 37 H 8.326580 9.166259 10.530222 11.147904 10.474813 38 H 10.060581 10.676147 12.062269 12.863721 12.365120 39 H 8.192041 8.270452 9.572214 10.686531 10.632267 40 H 5.930984 6.198395 7.549227 8.540924 8.353821 41 H 2.150783 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917537 4.969176 4.034981 45 H 3.457247 4.471191 5.688343 6.113775 5.417533 46 H 3.347471 3.694248 4.800366 5.516665 5.290028 47 H 4.007626 4.731025 5.656756 5.990225 5.435538 48 H 2.667861 3.178204 3.938772 4.281105 3.911044 31 32 33 34 35 31 C 0.000000 32 H 6.376475 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434412 4.966279 4.925168 0.000000 35 H 2.796649 7.125228 4.720386 3.515220 0.000000 36 H 7.805759 8.861656 8.518174 5.285762 5.201912 37 H 9.093288 8.518397 9.254984 5.684145 6.805440 38 H 11.009699 9.277433 10.904800 7.065700 8.938835 39 H 9.467731 7.466188 9.520628 5.037336 8.088527 40 H 7.143616 6.519858 7.581225 2.783127 5.628329 41 H 3.371841 5.124938 4.127951 3.185735 4.516325 42 H 3.388286 7.773978 4.646101 6.937072 6.028473 43 H 2.134547 7.863804 3.942487 6.556776 4.534103 44 H 2.799658 5.165071 2.694387 3.631113 2.580063 45 H 4.099119 4.604425 3.798659 2.526058 3.094562 46 H 4.288513 7.319735 6.177147 2.624155 3.062930 47 H 4.442090 8.545829 6.759369 3.894077 2.514814 48 H 3.111740 7.776605 5.647109 3.725568 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959721 2.479204 0.000000 41 H 8.257330 8.866666 10.172193 7.450042 5.536439 42 H 11.070711 12.230989 13.937766 11.671742 9.566039 43 H 9.655813 11.097066 13.091915 11.581375 9.260962 44 H 5.955800 7.009134 8.973040 8.261366 6.070416 45 H 4.829083 5.474592 7.277567 6.600973 4.538270 46 H 5.804381 6.861052 8.438317 6.353469 4.009308 47 H 5.388490 6.968895 8.867558 7.527562 5.133068 48 H 6.710693 8.105472 9.918254 8.070915 5.680737 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966485 4.506676 0.000000 45 H 4.552401 7.169194 6.066690 1.778074 0.000000 46 H 3.522737 6.479678 6.126823 4.755439 4.377615 47 H 4.896008 6.910715 6.020188 4.915419 4.848545 48 H 3.518286 5.183659 4.622083 4.442296 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722498 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930469159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000026 -0.000001 -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 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000159 -0.000002929 -0.000001207 2 9 -0.000000943 -0.000001347 -0.000000347 3 9 0.000001068 0.000002908 0.000000847 4 8 0.000000532 0.000000743 0.000000291 5 7 -0.000001944 0.000000892 0.000000916 6 7 -0.000001930 0.000001257 0.000001149 7 7 -0.000003056 0.000002222 0.000001897 8 7 0.000000570 -0.000000867 -0.000000693 9 7 0.000001208 0.000001253 0.000000092 10 6 -0.000002629 0.000002269 0.000001600 11 6 -0.000002484 0.000001109 0.000001055 12 6 -0.000001567 -0.000000376 0.000000367 13 6 -0.000000275 0.000000099 0.000000070 14 6 0.000000680 -0.000001072 -0.000000528 15 6 0.000001761 -0.000000788 -0.000000819 16 6 0.000000413 -0.000001618 -0.000000717 17 6 0.000000017 -0.000002621 -0.000001046 18 6 0.000000423 -0.000001488 -0.000000751 19 6 0.000001179 0.000000808 0.000000033 20 6 0.000000633 -0.000000923 -0.000000556 21 6 0.000000175 -0.000001410 -0.000000534 22 6 0.000000265 -0.000000870 -0.000000506 23 6 0.000001035 0.000000147 -0.000000212 24 6 0.000001318 0.000000789 -0.000000099 25 6 0.000001353 0.000000085 -0.000000327 26 6 0.000000096 0.000000400 0.000000026 27 6 0.000000560 0.000001420 0.000000434 28 6 0.000000446 0.000001808 0.000000774 29 6 0.000000189 0.000001235 0.000000304 30 6 -0.000000412 0.000000113 0.000000224 31 6 -0.000000633 -0.000000254 0.000000093 32 1 -0.000002806 0.000002955 0.000002002 33 1 -0.000002537 0.000000841 0.000001033 34 1 0.000000461 0.000000577 0.000000041 35 1 0.000000120 -0.000001758 -0.000000766 36 1 0.000000044 -0.000003317 -0.000001360 37 1 -0.000000287 -0.000002287 -0.000000837 38 1 0.000000016 -0.000001306 -0.000000501 39 1 0.000001876 0.000001567 0.000000098 40 1 0.000001569 0.000000577 -0.000000201 41 1 0.000000813 0.000002062 0.000000589 42 1 0.000000108 0.000001501 0.000000599 43 1 -0.000000858 -0.000000446 0.000000035 44 1 -0.000001886 -0.000000961 0.000000195 45 1 -0.000001440 -0.000000512 0.000000179 46 1 0.000002297 -0.000000193 -0.000000719 47 1 0.000002332 -0.000001624 -0.000001345 48 1 0.000001971 -0.000000670 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 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 0.000000184 RMS 0.000000044 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= 4.55D-12 DEPred=-6.78D-12 R=-6.71D-01 Trust test=-6.71D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00159 0.00238 0.00352 0.00533 Eigenvalues --- 0.00730 0.00979 0.01244 0.01457 0.01644 Eigenvalues --- 0.01756 0.01830 0.01919 0.02096 0.02102 Eigenvalues --- 0.02151 0.02160 0.02186 0.02194 0.02205 Eigenvalues --- 0.02206 0.02212 0.02222 0.02234 0.02247 Eigenvalues --- 0.02254 0.02269 0.02283 0.02290 0.02393 Eigenvalues --- 0.02492 0.02730 0.02886 0.03556 0.04445 Eigenvalues --- 0.04850 0.05007 0.05153 0.05528 0.05572 Eigenvalues --- 0.05672 0.05942 0.06714 0.06955 0.07724 Eigenvalues --- 0.08413 0.08675 0.08961 0.09582 0.13107 Eigenvalues --- 0.14526 0.15688 0.15851 0.15971 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16013 Eigenvalues --- 0.16018 0.16064 0.16431 0.17360 0.17897 Eigenvalues --- 0.19200 0.20139 0.21808 0.22006 0.22497 Eigenvalues --- 0.22708 0.23014 0.23080 0.23616 0.24143 Eigenvalues --- 0.24508 0.24643 0.24821 0.24968 0.25019 Eigenvalues --- 0.25140 0.25330 0.25842 0.26424 0.27845 Eigenvalues --- 0.28801 0.29368 0.30515 0.30959 0.31395 Eigenvalues --- 0.33164 0.34193 0.34362 0.34554 0.34563 Eigenvalues --- 0.34664 0.34940 0.35033 0.35407 0.35488 Eigenvalues --- 0.35496 0.35504 0.35547 0.35595 0.35666 Eigenvalues --- 0.35725 0.35840 0.36107 0.36684 0.38093 Eigenvalues --- 0.39431 0.39499 0.40276 0.42427 0.42623 Eigenvalues --- 0.43108 0.43971 0.45730 0.45827 0.46508 Eigenvalues --- 0.46925 0.47017 0.47281 0.47636 0.48031 Eigenvalues --- 0.48096 0.49458 0.50190 0.52326 0.52813 Eigenvalues --- 0.53661 0.53874 0.54323 0.56532 0.60059 Eigenvalues --- 0.64900 0.68204 1.30488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.65026102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31512047D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73979 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 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2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000024 0.000004 NO Predicted change in Energy=-9.250653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947460 6.664917 2 9 0 -2.011504 10.803145 2.889742 3 9 0 2.350423 9.529460 -0.057397 4 8 0 1.107020 8.410669 4.442211 5 7 0 1.134185 11.170688 5.057498 6 7 0 2.182731 10.901411 5.860908 7 7 0 2.701761 12.555591 4.412702 8 7 0 -0.483066 7.355955 6.490672 9 7 0 3.712695 4.225010 12.039373 10 6 0 3.095502 11.756021 5.439312 11 6 0 1.462235 12.152971 4.199056 12 6 0 -0.086739 10.392942 5.137920 13 6 0 -0.044994 9.172809 4.182695 14 6 0 -1.330250 8.307960 4.366117 15 6 0 -1.303591 7.079380 3.446960 16 6 0 -1.463253 7.860839 5.798747 17 6 0 -2.194711 7.255930 8.035818 18 6 0 -0.876005 7.013146 7.769670 19 6 0 2.938086 4.698301 11.320505 20 6 0 0.107472 6.424449 8.696821 21 6 0 -0.143014 6.371985 10.074295 22 6 0 0.779583 5.803794 10.938402 23 6 0 1.975771 5.285776 10.427676 24 6 0 2.242427 5.340288 9.055343 25 6 0 1.310196 5.907567 8.199289 26 6 0 0.061077 9.664468 2.744106 27 6 0 1.175286 9.353169 1.965810 28 6 0 1.265832 9.842492 0.671810 29 6 0 0.286634 10.641018 0.103425 30 6 0 -0.829852 10.957621 0.870887 31 6 0 -0.920231 10.467506 2.162853 32 1 0 4.075925 11.808794 5.890952 33 1 0 0.774586 12.537113 3.457942 34 1 0 0.973774 7.975257 5.303784 35 1 0 -2.195503 8.928254 4.118772 36 1 0 -2.751228 7.051418 8.938370 37 1 0 -1.057126 6.792507 10.479339 38 1 0 0.584362 5.766309 12.004033 39 1 0 3.171436 4.937564 8.667896 40 1 0 1.505852 5.947281 7.134029 41 1 0 1.965600 8.736358 2.373608 42 1 0 0.399997 11.002648 -0.911413 43 1 0 -1.629127 11.578436 0.483689 44 1 0 -0.935004 11.038172 4.903696 45 1 0 -0.171290 10.052917 6.171593 46 1 0 -0.415665 6.478940 3.655549 47 1 0 -2.191461 6.465203 3.611191 48 1 0 -1.283131 7.386017 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828286 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660532 4.226025 4.800439 0.000000 5 N 5.455312 3.837917 5.507723 2.827900 0.000000 6 N 5.987608 5.140922 6.077557 3.061642 1.348119 7 N 7.641830 5.254078 5.409500 4.441221 2.188838 8 N 2.555508 5.214013 7.458552 2.799463 4.384253 9 N 9.343829 12.639385 13.278736 9.056829 10.180262 10 C 7.260403 5.787036 5.977167 4.017419 2.082106 11 C 6.584076 3.950088 5.078295 3.766979 1.345147 12 C 4.072510 2.987857 5.803162 2.416294 1.449832 13 C 4.022192 2.863020 4.882992 1.405468 2.479368 14 C 2.842626 2.978211 5.882763 2.440619 3.840138 15 C 3.723259 3.831195 5.624521 2.928122 5.027463 16 C 1.734123 4.173733 7.184904 2.957838 4.272146 17 C 1.716959 6.252871 9.556532 5.014864 5.939467 18 C 2.539534 6.282288 8.832025 4.117942 5.355548 19 C 8.188717 11.525854 12.375060 8.027790 9.185375 20 C 3.984518 7.575302 9.555535 4.800612 6.068409 21 C 4.696664 8.645475 10.901288 6.118758 7.058827 22 C 6.071686 9.877479 11.715619 7.007390 7.969588 23 C 6.755368 10.156779 11.317507 6.807751 8.011196 24 C 6.293537 9.271104 10.030098 5.656623 7.155734 25 C 4.977569 7.949317 9.075960 4.519119 6.132069 26 C 5.240830 2.369258 3.620463 2.355752 2.961763 27 C 6.417441 3.621010 2.346358 2.650571 3.586585 28 C 7.575752 4.072224 1.343901 4.036243 4.584287 29 C 7.801857 3.615424 2.349607 4.946974 5.053883 30 C 6.868948 2.344342 3.607701 4.795080 4.629314 31 C 5.549088 1.353476 4.062834 3.679102 3.618571 32 H 8.065746 6.861150 6.599665 4.739251 3.123405 33 H 6.731984 3.330434 4.887417 4.255213 2.134246 34 H 4.165590 4.768274 5.749172 0.974498 3.208920 35 H 2.834425 2.249352 6.202199 3.358447 4.122685 36 H 2.452826 7.156015 10.634443 6.078577 6.864837 37 H 4.417728 8.637015 11.407239 6.614295 7.305250 38 H 6.771100 10.732126 12.757679 8.027887 8.818388 39 H 7.120637 9.729078 9.893953 5.846425 7.485800 40 H 4.918535 7.346099 8.078485 3.670590 5.633302 41 H 6.582508 4.511691 2.585901 2.263261 3.717590 42 H 8.834314 4.505986 2.589168 5.989951 6.016241 43 H 7.291841 2.556634 4.508647 5.761175 5.359279 44 H 4.094804 2.295670 6.138623 3.359554 2.079124 45 H 3.531333 3.836635 6.740427 2.705886 2.048142 46 H 4.207385 4.672463 5.544627 2.582438 5.136146 47 H 3.481049 4.401206 6.593703 3.918598 5.940818 48 H 4.619226 3.528218 4.881589 3.307311 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480327 6.441839 0.000000 9 N 9.224346 11.339606 7.628585 0.000000 10 C 1.319565 1.359512 5.768196 10.032839 0.000000 11 C 2.201651 1.320671 5.661013 11.374872 2.088868 12 C 2.435517 3.602600 3.348179 10.005455 3.474980 13 C 3.281345 4.363574 2.969785 10.016403 4.256148 14 C 4.615346 5.856761 2.477452 10.048911 5.712106 15 C 5.708722 6.853056 3.164481 10.350851 6.722534 16 C 4.747856 6.427220 1.301705 8.885669 6.006987 17 C 6.097685 8.073959 2.308074 7.753217 7.414784 18 C 5.302626 7.401915 1.381215 6.860046 6.610469 19 C 8.297972 10.464731 6.488042 1.157927 9.188287 20 C 5.691422 7.916748 2.466481 5.385891 6.925702 21 C 6.608890 8.853438 3.731780 4.830892 7.807618 22 C 7.330449 9.584691 4.877067 3.508253 8.428077 23 C 7.241102 9.463466 5.082471 2.596093 8.246311 24 C 6.413585 8.592188 4.250737 3.508556 7.413841 25 C 5.582815 7.776304 2.869318 4.832106 6.708890 26 C 3.968110 4.256292 4.434195 11.372071 4.565794 27 C 4.310891 4.309630 5.216644 11.585039 4.639628 28 C 5.374825 4.839119 6.565110 12.913742 5.453289 29 C 6.067256 5.297952 7.223643 13.977479 6.132265 30 C 5.829161 5.250738 6.683879 13.809340 6.075884 31 C 4.846880 4.747709 5.348166 12.568946 5.340559 32 H 2.099626 2.152036 6.400925 9.769790 1.080737 33 H 3.229959 2.150793 6.133803 12.303028 3.150013 34 H 3.214707 4.975884 1.978540 8.181332 4.337542 35 H 5.108553 6.101406 3.321216 10.943639 6.142868 36 H 6.974036 8.972886 3.350899 7.706303 8.280154 37 H 6.979232 9.173138 4.068965 5.637103 8.202601 38 H 8.164683 10.402213 5.836396 3.487595 9.234610 39 H 6.665148 8.738512 4.893292 3.488202 7.544592 40 H 5.159691 7.246073 2.520727 5.647900 6.256238 41 H 4.110457 4.391625 4.985148 10.808868 4.448998 42 H 7.003764 6.004660 8.298737 14.987768 6.940103 43 H 6.625941 5.928622 7.431463 14.701761 6.849223 44 H 3.264234 3.971107 4.035029 10.905877 4.128822 45 H 2.521484 4.196605 2.733609 9.136776 3.756159 46 H 5.583325 6.871486 2.968438 9.613119 6.584656 47 H 6.623800 7.853589 3.464602 10.531466 7.699790 48 H 6.029632 6.830790 4.169475 11.308895 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339667 1.550136 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827244 3.914047 2.551042 1.534591 0.000000 16 C 5.435061 2.956861 2.518798 1.506663 2.483359 17 C 7.216302 4.762583 4.810640 3.914175 4.677914 18 C 6.680903 4.355694 4.268619 3.669749 4.344311 19 C 10.414667 8.933244 8.936907 8.922546 9.254948 20 C 7.408187 5.334081 5.287159 4.936563 5.475497 21 C 8.397325 6.367029 6.524199 6.143356 6.765273 22 C 9.284226 7.446904 7.594061 7.342831 7.879621 23 C 9.285354 7.636662 7.628387 7.536966 7.918435 24 C 8.402671 6.804449 6.607814 6.599995 6.859493 25 C 7.418224 5.607315 5.350828 5.237083 5.548842 26 C 3.205117 2.506566 1.523982 2.531170 3.006493 27 C 3.592857 3.568770 2.536965 3.623761 3.675425 28 C 4.221179 4.698785 3.806975 4.768892 4.683821 29 C 4.521309 5.054414 4.348111 5.121330 5.137442 30 C 4.214170 4.367912 3.843128 4.414492 4.679886 31 C 3.558519 3.090517 2.553829 3.112255 3.643528 32 H 3.132467 4.460882 5.181557 6.618737 7.568332 33 H 1.081515 2.856865 3.537728 4.810494 5.840016 34 H 4.348829 2.645260 1.931025 2.509669 3.071935 35 H 4.876914 2.762401 2.165313 1.092981 2.159902 36 H 8.138809 5.719152 5.868598 4.950109 5.679086 37 H 8.632712 6.514256 6.807199 6.304179 7.042541 38 H 10.123131 8.306600 8.554160 8.274266 8.860701 39 H 8.657598 7.268946 6.956992 7.080257 7.202181 40 H 6.864879 5.126860 4.638914 4.612766 4.771697 41 H 3.906262 3.820706 2.739667 3.875080 3.819067 42 H 5.344949 6.099433 5.431046 6.173121 6.106525 43 H 4.867295 5.044425 4.688194 5.085134 5.397078 44 H 2.736065 1.091209 2.188959 2.810564 4.234380 45 H 3.312029 1.091441 2.178590 2.765466 4.188992 46 H 6.001379 4.198218 2.769876 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788078 4.239787 2.812104 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608800 5.702125 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939363 3.765107 2.455004 2.421152 25 C 4.155706 3.758879 2.487237 3.722142 1.400446 26 C 3.861022 6.236333 5.758813 10.319623 6.777513 27 C 4.886752 7.252605 6.585461 10.596488 7.417825 28 C 6.136802 8.537814 7.935508 11.943778 8.799182 29 C 6.574816 8.974339 8.560637 12.967998 9.573819 30 C 5.854490 8.179339 7.946963 12.750332 9.092495 31 C 4.506585 6.813974 6.585663 11.490558 7.752110 32 H 6.802745 8.040515 7.144889 9.018527 7.253460 33 H 5.688130 7.593718 7.199282 11.311392 8.078090 34 H 2.489414 4.245084 3.229231 7.127264 3.829906 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488736 1.079878 2.209929 6.601517 2.936597 37 H 4.818113 2.734895 2.724663 4.588570 2.160816 38 H 6.861877 5.068426 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027400 2.685768 4.597589 2.150692 41 H 4.924952 7.180563 6.337324 9.864005 6.984310 42 H 7.639954 10.041082 9.638750 13.993087 10.647235 43 H 6.488288 8.720011 8.631025 13.624693 9.850629 44 H 3.342994 5.069754 4.941470 9.816834 6.063084 45 H 2.571651 3.923353 3.505807 8.053039 4.429477 46 H 2.756880 4.791187 4.174121 8.553939 5.068635 47 H 2.695086 4.494729 4.395864 9.426968 5.581253 48 H 3.437676 5.711743 5.399181 10.229345 6.521012 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038269 9.086669 9.048549 7.955409 6.740446 27 C 8.739159 9.657228 9.422719 8.216050 7.123666 28 C 10.121067 11.043117 10.790949 9.565940 8.494029 29 C 10.854838 11.875962 11.752530 10.585826 9.433783 30 C 10.305461 11.423969 11.461830 10.391278 9.153596 31 C 8.942498 10.082154 10.175679 9.154080 7.887103 32 H 8.053490 8.508974 8.218410 7.430790 6.913910 33 H 9.089935 10.064536 10.129260 9.234703 8.168116 34 H 5.155140 6.041679 5.872952 4.756757 3.573859 35 H 6.798197 8.069743 8.394608 7.545758 6.169691 36 H 2.924848 4.245388 5.261182 5.279985 4.283667 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326890 9.130294 8.762113 7.500367 6.509237 42 H 11.934139 12.945666 12.796117 11.610042 10.478224 43 H 11.013419 12.183981 12.307548 11.286128 10.016429 44 H 7.009682 8.170446 8.489818 7.732924 6.498073 45 H 5.364806 6.456135 6.741643 6.029172 4.846677 46 H 6.425425 7.411099 7.280405 6.125338 4.893938 47 H 6.780600 7.934267 8.075973 7.110808 5.798551 48 H 7.825697 8.926546 8.915968 7.805401 6.523569 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533515 5.463565 6.245191 7.015547 7.070516 33 H 3.044790 3.539000 3.907024 3.884078 3.429558 34 H 3.199751 3.616811 5.002704 5.884062 5.638984 35 H 2.742967 4.022190 4.969729 5.021710 4.065967 36 H 7.287386 8.326594 9.605357 10.008501 9.167027 37 H 8.326606 9.166287 10.530250 11.147929 10.474835 38 H 10.060602 10.676173 12.062294 12.863744 12.365139 39 H 8.192023 8.270437 9.572201 10.686517 10.632250 40 H 5.930959 6.198373 7.549208 8.540905 8.353800 41 H 2.150783 1.082290 2.146933 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990456 4.917539 4.969179 4.034984 45 H 3.457247 4.471188 5.688340 6.113773 5.417534 46 H 3.347477 3.694257 4.800376 5.516676 5.290036 47 H 4.007625 4.731026 5.656758 5.990226 5.435537 48 H 2.667859 3.178202 3.938773 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376468 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966297 4.925174 0.000000 35 H 2.796647 7.125232 4.720379 3.515221 0.000000 36 H 7.805757 8.861681 8.518175 5.285767 5.201911 37 H 9.093310 8.518488 9.255035 5.684173 6.805449 38 H 11.009717 9.277520 10.904844 7.065722 8.938842 39 H 9.467712 7.466144 9.520591 5.037315 8.088521 40 H 7.143591 6.519804 7.581177 2.783090 5.628322 41 H 3.371841 5.124943 4.127957 3.185738 4.516326 42 H 3.388287 7.773962 4.646091 6.937073 6.028472 43 H 2.134547 7.863789 3.942471 6.556776 4.534101 44 H 2.799661 5.165069 2.694388 3.631109 2.580061 45 H 4.099121 4.604422 3.798659 2.526051 3.094572 46 H 4.288518 7.319751 6.177152 2.624155 3.062930 47 H 4.442087 8.545841 6.759365 3.894079 2.514812 48 H 3.111742 7.776609 5.647105 3.725564 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709135 2.464195 0.000000 39 H 6.294401 4.960128 4.302276 0.000000 40 H 4.753683 4.298181 4.959721 2.479203 0.000000 41 H 8.257336 8.866697 10.172222 7.450030 5.536418 42 H 11.070712 12.231014 13.937789 11.671729 9.566022 43 H 9.655808 11.097086 13.091932 11.581357 9.260940 44 H 5.955793 7.009164 8.973059 8.261323 6.070365 45 H 4.829092 5.474637 7.277594 6.600923 4.538209 46 H 5.804377 6.861042 8.438310 6.353484 4.009328 47 H 5.388491 6.968881 8.867550 7.527590 5.133104 48 H 6.710693 8.105469 9.918251 8.070923 5.680747 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966488 4.506679 0.000000 45 H 4.552397 7.169193 6.066691 1.778074 0.000000 46 H 3.522746 6.479690 6.126831 4.755438 4.377615 47 H 4.896010 6.910716 6.020186 4.915415 4.848550 48 H 3.518282 5.183663 4.622088 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927322471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000026 -0.000006 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 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2777 2682. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000044 -0.000002932 -0.000001209 2 9 -0.000001175 -0.000001223 -0.000000255 3 9 0.000000871 0.000002914 0.000001052 4 8 0.000000395 0.000001083 0.000000228 5 7 -0.000002597 0.000000336 0.000000928 6 7 -0.000002332 0.000002083 0.000001428 7 7 -0.000002837 0.000002249 0.000001872 8 7 0.000000861 -0.000000915 -0.000000458 9 7 0.000001427 0.000001156 0.000000260 10 6 -0.000002130 0.000001933 0.000001252 11 6 -0.000002570 0.000001099 0.000001288 12 6 -0.000000809 0.000000067 0.000000079 13 6 -0.000000019 -0.000000452 0.000000252 14 6 0.000000618 -0.000000877 -0.000000634 15 6 0.000001703 -0.000001107 -0.000001009 16 6 0.000000161 -0.000001522 -0.000000705 17 6 0.000000324 -0.000002643 -0.000001212 18 6 0.000000412 -0.000001498 -0.000000852 19 6 0.000000741 0.000001011 -0.000000365 20 6 0.000000463 -0.000000862 -0.000000521 21 6 0.000000269 -0.000001468 -0.000000603 22 6 0.000000462 -0.000000841 -0.000000488 23 6 0.000001093 0.000000107 0.000000065 24 6 0.000001256 0.000000723 -0.000000203 25 6 0.000001436 0.000000030 -0.000000228 26 6 0.000000049 0.000000345 0.000000146 27 6 0.000000337 0.000001457 0.000000705 28 6 0.000000783 0.000001915 0.000000139 29 6 -0.000000071 0.000001170 0.000000692 30 6 -0.000000484 0.000000080 0.000000182 31 6 -0.000000260 -0.000000244 -0.000000319 32 1 -0.000002807 0.000002912 0.000002057 33 1 -0.000002647 0.000000922 0.000001098 34 1 0.000000473 0.000000537 0.000000019 35 1 0.000000133 -0.000001799 -0.000000712 36 1 0.000000000 -0.000003313 -0.000001364 37 1 -0.000000263 -0.000002206 -0.000000836 38 1 0.000000039 -0.000001218 -0.000000584 39 1 0.000001817 0.000001521 0.000000122 40 1 0.000001511 0.000000505 -0.000000197 41 1 0.000000905 0.000001990 0.000000660 42 1 0.000000166 0.000001500 0.000000581 43 1 -0.000000798 -0.000000476 0.000000069 44 1 -0.000001827 -0.000000954 0.000000228 45 1 -0.000001620 -0.000000686 0.000000157 46 1 0.000002295 -0.000000180 -0.000000701 47 1 0.000002340 -0.000001618 -0.000001304 48 1 0.000001951 -0.000000614 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 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 0.000000392 RMS 0.000000118 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= -3.32D-11 DEPred=-9.25D-12 R= 3.59D+00 Trust test= 3.59D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00185 0.00256 0.00376 0.00601 Eigenvalues --- 0.00724 0.00985 0.01185 0.01361 0.01647 Eigenvalues --- 0.01752 0.01822 0.01918 0.02094 0.02103 Eigenvalues --- 0.02151 0.02159 0.02188 0.02194 0.02203 Eigenvalues --- 0.02208 0.02212 0.02222 0.02234 0.02242 Eigenvalues --- 0.02263 0.02267 0.02282 0.02293 0.02404 Eigenvalues --- 0.02489 0.02711 0.02947 0.03615 0.04432 Eigenvalues --- 0.04853 0.04960 0.05134 0.05439 0.05557 Eigenvalues --- 0.05664 0.05933 0.06704 0.06973 0.07590 Eigenvalues --- 0.07802 0.08445 0.08694 0.09458 0.12894 Eigenvalues --- 0.13705 0.15618 0.15867 0.15969 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16017 0.16046 0.16426 0.17351 0.17906 Eigenvalues --- 0.18951 0.19867 0.21668 0.22010 0.22368 Eigenvalues --- 0.22678 0.23002 0.23121 0.23607 0.24120 Eigenvalues --- 0.24480 0.24649 0.24777 0.24959 0.25009 Eigenvalues --- 0.25091 0.25314 0.25841 0.26363 0.27664 Eigenvalues --- 0.28925 0.29414 0.30252 0.30770 0.31343 Eigenvalues --- 0.33121 0.34123 0.34357 0.34546 0.34574 Eigenvalues --- 0.34668 0.34917 0.35020 0.35369 0.35477 Eigenvalues --- 0.35490 0.35500 0.35544 0.35583 0.35587 Eigenvalues --- 0.35722 0.35846 0.36096 0.36634 0.37373 Eigenvalues --- 0.39230 0.39448 0.40216 0.42395 0.42608 Eigenvalues --- 0.43049 0.43869 0.45590 0.45826 0.46423 Eigenvalues --- 0.46821 0.46975 0.47274 0.47598 0.47891 Eigenvalues --- 0.48115 0.49472 0.50007 0.50498 0.52269 Eigenvalues --- 0.53342 0.53742 0.54389 0.56626 0.60059 Eigenvalues --- 0.64763 0.68545 1.30261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.51571242D-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: 0.08910 0.91090 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 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53961 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 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-0.00000 0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11092 0.00000 -0.00000 0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 0.00000 -0.00000 0.02602 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 -0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 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=-4.664387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947481 6.664925 2 9 0 -2.011508 10.803136 2.889731 3 9 0 2.350437 9.529463 -0.057387 4 8 0 1.107025 8.410682 4.442220 5 7 0 1.134168 11.170703 5.057502 6 7 0 2.182716 10.901432 5.860911 7 7 0 2.701739 12.555608 4.412699 8 7 0 -0.483065 7.355951 6.490671 9 7 0 3.712687 4.224977 12.039361 10 6 0 3.095486 11.756041 5.439310 11 6 0 1.462214 12.152985 4.199056 12 6 0 -0.086749 10.392948 5.137922 13 6 0 -0.044994 9.172813 4.182698 14 6 0 -1.330245 8.307957 4.366117 15 6 0 -1.303575 7.079374 3.446964 16 6 0 -1.463251 7.860841 5.798748 17 6 0 -2.194703 7.255949 8.035825 18 6 0 -0.876001 7.013151 7.769672 19 6 0 2.938080 4.698275 11.320495 20 6 0 0.107474 6.424447 8.696820 21 6 0 -0.142996 6.372012 10.074298 22 6 0 0.779598 5.803813 10.938403 23 6 0 1.975767 5.285759 10.427669 24 6 0 2.242408 5.340242 9.055332 25 6 0 1.310179 5.907529 8.199280 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175294 9.353173 1.965817 28 6 0 1.265842 9.842492 0.671815 29 6 0 0.286642 10.641012 0.103424 30 6 0 -0.829849 10.957612 0.870881 31 6 0 -0.920229 10.467500 2.162848 32 1 0 4.075909 11.808818 5.890948 33 1 0 0.774563 12.537125 3.457945 34 1 0 0.973776 7.975263 5.303789 35 1 0 -2.195501 8.928246 4.118766 36 1 0 -2.751218 7.051444 8.938380 37 1 0 -1.057093 6.792563 10.479346 38 1 0 0.584390 5.766351 12.004037 39 1 0 3.171403 4.937490 8.667880 40 1 0 1.505823 5.947221 7.134017 41 1 0 1.965609 8.736368 2.373620 42 1 0 0.400007 11.002639 -0.911414 43 1 0 -1.629125 11.578421 0.483678 44 1 0 -0.935019 11.038170 4.903696 45 1 0 -0.171301 10.052922 6.171594 46 1 0 -0.415645 6.478942 3.655557 47 1 0 -2.191440 6.465191 3.611196 48 1 0 -1.283115 7.386007 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660528 4.226026 4.800438 0.000000 5 N 5.455292 3.837917 5.507727 2.827901 0.000000 6 N 5.987590 5.140922 6.077555 3.061639 1.348120 7 N 7.641810 5.254073 5.409495 4.441216 2.188838 8 N 2.555509 5.214019 7.458548 2.799463 4.384262 9 N 9.343828 12.639395 13.278727 9.056829 10.180286 10 C 7.260384 5.787034 5.977158 4.017411 2.082106 11 C 6.584055 3.950085 5.078298 3.766977 1.345147 12 C 4.072491 2.987860 5.803164 2.416293 1.449831 13 C 4.022185 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723272 3.831198 5.624519 2.928123 5.027464 16 C 1.734123 4.173735 7.184903 2.957839 4.272144 17 C 1.716959 6.252869 9.556529 5.014859 5.939452 18 C 2.539534 6.282291 8.832020 4.117939 5.355548 19 C 8.188716 11.525863 12.375051 8.027789 9.185396 20 C 3.984517 7.575307 9.555529 4.800610 6.068417 21 C 4.696665 8.645473 10.901273 6.118745 7.058812 22 C 6.071687 9.877480 11.715604 7.007379 7.969581 23 C 6.755367 10.156787 11.317500 6.807750 8.011215 24 C 6.293536 9.271119 10.030099 5.656634 7.155775 25 C 4.977568 7.949332 9.075962 4.519132 6.132108 26 C 5.240825 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650570 3.586589 28 C 7.575750 4.072224 1.343901 4.036242 4.584291 29 C 7.801855 3.615423 2.349607 4.946974 5.053886 30 C 6.868945 2.344342 3.607701 4.795080 4.629316 31 C 5.549084 1.353477 4.062833 3.679103 3.618572 32 H 8.065728 6.861147 6.599652 4.739242 3.123406 33 H 6.731964 3.330431 4.887429 4.255216 2.134246 34 H 4.165585 4.768276 5.749169 0.974498 3.208928 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156013 10.634439 6.078571 6.864819 37 H 4.417730 8.637005 11.407218 6.614273 7.305213 38 H 6.771101 10.732122 12.757659 8.027870 8.818368 39 H 7.120636 9.729099 9.893962 5.846446 7.485860 40 H 4.918532 7.346121 8.078498 3.670621 5.633366 41 H 6.582505 4.511691 2.585902 2.263259 3.717594 42 H 8.834313 4.505986 2.589167 5.989951 6.016244 43 H 7.291838 2.556634 4.508647 5.761175 5.359280 44 H 4.094779 2.295675 6.138629 3.359553 2.079124 45 H 3.531310 3.836640 6.740428 2.705883 2.048142 46 H 4.207398 4.672464 5.544622 2.582437 5.136145 47 H 3.481068 4.401211 6.593702 3.918598 5.940818 48 H 4.619237 3.528221 4.881589 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480337 6.441846 0.000000 9 N 9.224376 11.339639 7.628584 0.000000 10 C 1.319565 1.359512 5.768204 10.032873 0.000000 11 C 2.201651 1.320671 5.661020 11.374898 2.088868 12 C 2.435517 3.602599 3.348185 10.005470 3.474979 13 C 3.281343 4.363571 2.969786 10.016406 4.256143 14 C 4.615345 5.856757 2.477450 10.048908 5.712103 15 C 5.708720 6.853052 3.164472 10.350833 6.722528 16 C 4.747856 6.427217 1.301705 8.885667 6.006984 17 C 6.097672 8.073945 2.308075 7.753215 7.414771 18 C 5.302627 7.401914 1.381215 6.860045 6.610470 19 C 8.297999 10.464759 6.488041 1.157927 9.188318 20 C 5.691432 7.916757 2.466481 5.385890 6.925712 21 C 6.608874 8.853423 3.731778 4.830892 7.807603 22 C 7.330442 9.584684 4.877066 3.508253 8.428071 23 C 7.241125 9.463489 5.082471 2.596093 8.246336 24 C 6.413636 8.592237 4.250738 3.508555 7.413895 25 C 5.582863 7.776348 2.869320 4.832105 6.708938 26 C 3.968108 4.256286 4.434195 11.372073 4.565787 27 C 4.310888 4.309624 5.216641 11.585035 4.639619 28 C 5.374823 4.839113 6.565108 12.913737 5.453281 29 C 6.067254 5.297946 7.223642 13.977478 6.132257 30 C 5.829160 5.250732 6.683880 13.809343 6.075877 31 C 4.846879 4.747703 5.348168 12.568950 5.340553 32 H 2.099626 2.152036 6.400932 9.769828 1.080737 33 H 3.229959 2.150793 6.133810 12.303052 3.150013 34 H 3.214714 4.975888 1.978540 8.181333 4.337546 35 H 5.108553 6.101402 3.321217 10.943639 6.142865 36 H 6.974019 8.972868 3.350900 7.706300 8.280138 37 H 6.979192 9.173098 4.068961 5.637104 8.202560 38 H 8.164661 10.402191 5.836394 3.487595 9.234588 39 H 6.665222 8.738586 4.893294 3.488201 7.544672 40 H 5.159767 7.246142 2.520732 5.647899 6.256313 41 H 4.110454 4.391621 4.985144 10.808861 4.448989 42 H 7.003762 6.004654 8.298735 14.987765 6.940095 43 H 6.625940 5.928616 7.431465 14.701765 6.849218 44 H 3.264236 3.971110 4.035033 10.905892 4.128825 45 H 2.521486 4.196607 2.733617 9.136793 3.756162 46 H 5.583322 6.871479 2.968427 9.613098 6.584648 47 H 6.623798 7.853585 3.464589 10.531441 7.699785 48 H 6.029632 6.830788 4.169468 11.308878 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435058 2.956858 2.518797 1.506663 2.483359 17 C 7.216287 4.762570 4.810634 3.914175 4.677920 18 C 6.680902 4.355692 4.268617 3.669747 4.344307 19 C 10.414690 8.933258 8.936910 8.922543 9.254932 20 C 7.408194 5.334086 5.287159 4.936561 5.475489 21 C 8.397310 6.367017 6.524189 6.143352 6.765269 22 C 9.284220 7.446898 7.594054 7.342827 7.879614 23 C 9.285373 7.636673 7.628389 7.536963 7.918421 24 C 8.402713 6.804477 6.607826 6.599994 6.859473 25 C 7.418263 5.607344 5.350841 5.237083 5.548824 26 C 3.205115 2.506568 1.523982 2.531170 3.006494 27 C 3.592858 3.568772 2.536965 3.623760 3.675424 28 C 4.221181 4.698788 3.806975 4.768892 4.683820 29 C 4.521309 5.054417 4.348111 5.121330 5.137442 30 C 4.214169 4.367915 3.843129 4.414492 4.679887 31 C 3.558516 3.090520 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181552 6.618733 7.568325 33 H 1.081515 2.856865 3.537730 4.810494 5.840019 34 H 4.348835 2.645264 1.931026 2.509666 3.071928 35 H 4.876911 2.762401 2.165313 1.092981 2.159902 36 H 8.138792 5.719137 5.868592 4.950109 5.679094 37 H 8.632675 6.514227 6.807181 6.304173 7.042543 38 H 10.123111 8.306585 8.554147 8.274261 8.860696 39 H 8.657660 7.268988 6.957013 7.080258 7.202157 40 H 6.864940 5.126906 4.638939 4.612768 4.771672 41 H 3.906264 3.820706 2.739666 3.875078 3.819065 42 H 5.344950 6.099436 5.431047 6.173120 6.106526 43 H 4.867293 5.044428 4.688195 5.085135 5.397080 44 H 2.736066 1.091209 2.188959 2.810562 4.234379 45 H 3.312030 1.091442 2.178589 2.765465 4.188990 46 H 6.001375 4.198216 2.769874 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169644 1.092016 48 H 5.788079 4.239790 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722141 1.400446 26 C 3.861022 6.236329 5.758811 10.319624 6.777513 27 C 4.886750 7.252601 6.585457 10.596485 7.417821 28 C 6.136801 8.537811 7.935504 11.943774 8.799179 29 C 6.574815 8.974336 8.560635 12.967997 9.573817 30 C 5.854491 8.179337 7.946963 12.750334 9.092496 31 C 4.506586 6.813971 6.585663 11.490562 7.752112 32 H 6.802743 8.040503 7.144889 9.018561 7.253471 33 H 5.688128 7.593705 7.199281 11.311413 8.078097 34 H 2.489412 4.245078 3.229228 7.127264 3.829904 35 H 2.120821 4.259099 4.328716 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818110 2.734900 2.724663 4.588571 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636446 2.673580 3.405810 40 H 3.776279 4.027396 2.685768 4.597589 2.150692 41 H 4.924950 7.180557 6.337318 9.863998 6.984304 42 H 7.639954 10.041080 9.638748 13.993085 10.647233 43 H 6.488288 8.720010 8.631025 13.624697 9.850631 44 H 3.342988 5.069737 4.941466 9.816847 6.063087 45 H 2.571647 3.923337 3.505805 8.053054 4.429482 46 H 2.756881 4.791194 4.174116 8.553919 5.068625 47 H 2.695085 4.494736 4.395857 9.426944 5.581240 48 H 3.437677 5.711747 5.399178 10.229330 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086661 9.048550 7.955419 6.740457 27 C 8.739146 9.657216 9.422715 8.216056 7.123673 28 C 10.121054 11.043105 10.790945 9.565944 8.494035 29 C 10.854828 11.875953 11.752529 10.585832 9.433789 30 C 10.305454 11.423964 11.461832 10.391287 9.153606 31 C 8.942492 10.082150 10.175683 9.154092 7.887115 32 H 8.053474 8.508968 8.218438 7.430849 6.913961 33 H 9.089921 10.064530 10.129278 9.234741 8.168151 34 H 5.155128 6.041669 5.872952 4.756768 3.573872 35 H 6.798196 8.069742 8.394608 7.545760 6.169694 36 H 2.924852 4.245390 5.261180 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130279 8.762107 7.500371 6.509242 42 H 11.934129 12.945657 12.796115 11.610048 10.478230 43 H 11.013413 12.183978 12.307551 11.286138 10.016439 44 H 7.009669 8.170440 8.489829 7.732950 6.498098 45 H 5.364793 6.456129 6.741656 6.029203 4.846708 46 H 6.425419 7.411089 7.280388 6.125313 4.893915 47 H 6.780597 7.934258 8.075951 7.110777 5.798521 48 H 7.825693 8.926538 8.915954 7.805383 6.523554 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463553 6.245179 7.015537 7.070508 33 H 3.044794 3.539008 3.907034 3.884086 3.429562 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287382 8.326589 9.605353 10.008499 9.167025 37 H 8.326588 9.166267 10.530230 11.147912 10.474821 38 H 10.060590 10.676156 12.062277 12.863730 12.365129 39 H 8.192040 8.270451 9.572213 10.686530 10.632266 40 H 5.930980 6.198391 7.549224 8.540920 8.353817 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746469 3.990460 4.917545 4.969186 4.034991 45 H 3.457248 4.471188 5.688341 6.113776 5.417537 46 H 3.347475 3.694253 4.800373 5.516673 5.290035 47 H 4.007627 4.731026 5.656759 5.990229 5.435541 48 H 2.667863 3.178204 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966299 4.925181 0.000000 35 H 2.796647 7.125230 4.720378 3.515219 0.000000 36 H 7.805754 8.861665 8.518157 5.285761 5.201912 37 H 9.093296 8.518446 9.255001 5.684153 6.805446 38 H 11.009708 9.277497 10.904826 7.065708 8.938840 39 H 9.467730 7.466233 9.520647 5.037335 8.088524 40 H 7.143611 6.519884 7.581233 2.783121 5.628325 41 H 3.371841 5.124931 4.127967 3.185735 4.516324 42 H 3.388286 7.773951 4.646099 6.937072 6.028472 43 H 2.134547 7.863782 3.942472 6.556776 4.534101 44 H 2.799666 5.165072 2.694389 3.631112 2.580060 45 H 4.099123 4.604425 3.798660 2.526055 3.094573 46 H 4.288518 7.319741 6.177153 2.624145 3.062930 47 H 4.442091 8.545835 6.759367 3.894070 2.514814 48 H 3.111744 7.776603 5.647110 3.725559 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294395 4.960129 4.302277 0.000000 40 H 4.753676 4.298182 4.959722 2.479203 0.000000 41 H 8.257330 8.866673 10.172201 7.450042 5.536436 42 H 11.070710 12.230997 13.937775 11.671741 9.566036 43 H 9.655807 11.097073 13.091924 11.581373 9.260957 44 H 5.955774 7.009134 8.973044 8.261361 6.070405 45 H 4.829073 5.474605 7.277578 6.600967 4.538258 46 H 5.804385 6.861043 8.438304 6.353453 4.009296 47 H 5.388501 6.968889 8.867547 7.527550 5.133061 48 H 6.710699 8.105469 9.918246 8.070901 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484777 5.966495 4.506685 0.000000 45 H 4.552396 7.169195 6.066695 1.778073 0.000000 46 H 3.522741 6.479687 6.126829 4.755435 4.377611 47 H 4.896008 6.910719 6.020190 4.915414 4.848548 48 H 3.518283 5.183665 4.622090 4.442298 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927486377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000001 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 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3519. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000058 -0.000003003 -0.000001251 2 9 -0.000000923 -0.000001316 -0.000000238 3 9 0.000001008 0.000002897 0.000000930 4 8 0.000000370 0.000000968 0.000000133 5 7 -0.000001927 0.000000550 0.000000750 6 7 -0.000002097 0.000001580 0.000001162 7 7 -0.000002896 0.000002035 0.000001548 8 7 0.000000650 -0.000000872 -0.000000529 9 7 0.000001319 0.000001255 0.000000170 10 6 -0.000002620 0.000002188 0.000001797 11 6 -0.000002574 0.000001500 0.000001368 12 6 -0.000001417 -0.000000271 0.000000205 13 6 -0.000000045 -0.000000089 -0.000000064 14 6 0.000000439 -0.000001154 -0.000000629 15 6 0.000001949 -0.000000892 -0.000000900 16 6 0.000000432 -0.000001472 -0.000000796 17 6 0.000000184 -0.000002625 -0.000001211 18 6 0.000000448 -0.000001545 -0.000000719 19 6 0.000001063 0.000000775 -0.000000031 20 6 0.000000668 -0.000000954 -0.000000524 21 6 0.000000197 -0.000001476 -0.000000712 22 6 0.000000503 -0.000000941 -0.000000486 23 6 0.000000963 0.000000216 -0.000000227 24 6 0.000001441 0.000000677 0.000000073 25 6 0.000001091 0.000000249 -0.000000234 26 6 -0.000000046 0.000000371 0.000000240 27 6 0.000000457 0.000001554 0.000000431 28 6 0.000000602 0.000001814 0.000000640 29 6 0.000000056 0.000001141 0.000000535 30 6 -0.000000467 0.000000115 0.000000095 31 6 -0.000000492 -0.000000282 0.000000175 32 1 -0.000002808 0.000002935 0.000001995 33 1 -0.000002627 0.000000761 0.000001094 34 1 0.000000490 0.000000506 0.000000173 35 1 0.000000140 -0.000001731 -0.000000761 36 1 0.000000027 -0.000003283 -0.000001382 37 1 -0.000000285 -0.000002284 -0.000000890 38 1 0.000000053 -0.000001299 -0.000000578 39 1 0.000001793 0.000001606 0.000000158 40 1 0.000001504 0.000000584 -0.000000210 41 1 0.000000885 0.000002013 0.000000585 42 1 0.000000128 0.000001525 0.000000566 43 1 -0.000000784 -0.000000452 0.000000029 44 1 -0.000001837 -0.000000834 0.000000083 45 1 -0.000001492 -0.000000623 0.000000207 46 1 0.000002233 -0.000000205 -0.000000721 47 1 0.000002255 -0.000001639 -0.000001298 48 1 0.000001933 -0.000000571 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000000212 RMS 0.000000042 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 58 DE= 2.77D-11 DEPred=-4.66D-11 R=-5.95D-01 Trust test=-5.95D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00177 0.00256 0.00360 0.00617 Eigenvalues --- 0.00739 0.00980 0.01237 0.01476 0.01647 Eigenvalues --- 0.01755 0.01830 0.01921 0.02096 0.02103 Eigenvalues --- 0.02151 0.02159 0.02189 0.02195 0.02205 Eigenvalues --- 0.02208 0.02212 0.02222 0.02234 0.02243 Eigenvalues --- 0.02264 0.02268 0.02286 0.02287 0.02391 Eigenvalues --- 0.02487 0.02722 0.02943 0.03564 0.04433 Eigenvalues --- 0.04860 0.04953 0.05195 0.05363 0.05563 Eigenvalues --- 0.05659 0.05960 0.06720 0.07006 0.07170 Eigenvalues --- 0.07771 0.08497 0.08703 0.09475 0.12832 Eigenvalues --- 0.14350 0.15567 0.15920 0.15977 0.15979 Eigenvalues --- 0.15994 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16015 0.16025 0.16423 0.17273 0.17930 Eigenvalues --- 0.18816 0.19788 0.21800 0.21994 0.22098 Eigenvalues --- 0.22760 0.23020 0.23150 0.23628 0.24029 Eigenvalues --- 0.24484 0.24674 0.24795 0.24891 0.25034 Eigenvalues --- 0.25116 0.25320 0.25875 0.26538 0.27293 Eigenvalues --- 0.28833 0.29419 0.30080 0.30609 0.31284 Eigenvalues --- 0.33130 0.34119 0.34448 0.34554 0.34620 Eigenvalues --- 0.34691 0.34856 0.35101 0.35309 0.35450 Eigenvalues --- 0.35489 0.35503 0.35544 0.35567 0.35604 Eigenvalues --- 0.35718 0.35848 0.36068 0.36525 0.37361 Eigenvalues --- 0.39117 0.39425 0.40178 0.42414 0.42646 Eigenvalues --- 0.43063 0.43909 0.45696 0.45833 0.46353 Eigenvalues --- 0.46830 0.46975 0.47237 0.47576 0.47828 Eigenvalues --- 0.48129 0.49269 0.49657 0.50524 0.52467 Eigenvalues --- 0.53188 0.53781 0.54417 0.56624 0.60111 Eigenvalues --- 0.64847 0.68255 1.30346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.99065509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80615 0.19385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 -0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15267 0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93811 -0.00000 -0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 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 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13704 -0.00000 -0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 -0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 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2.06797 A73 2.07377 0.00000 -0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 -0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 0.00000 -0.00000 -0.00000 -0.00001 1.23694 D6 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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 0.000017 0.000004 NO Predicted change in Energy=-5.927999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947449 6.664912 2 9 0 -2.011505 10.803146 2.889738 3 9 0 2.350428 9.529461 -0.057392 4 8 0 1.107019 8.410675 4.442213 5 7 0 1.134176 11.170689 5.057510 6 7 0 2.182718 10.901409 5.860923 7 7 0 2.701761 12.555584 4.412717 8 7 0 -0.483066 7.355955 6.490668 9 7 0 3.712701 4.225020 12.039369 10 6 0 3.095497 11.756011 5.439327 11 6 0 1.462232 12.152972 4.199070 12 6 0 -0.086748 10.392943 5.137922 13 6 0 -0.044997 9.172810 4.182696 14 6 0 -1.330251 8.307958 4.366114 15 6 0 -1.303589 7.079380 3.446954 16 6 0 -1.463255 7.860835 5.798743 17 6 0 -2.194711 7.255922 8.035812 18 6 0 -0.876004 7.013143 7.769665 19 6 0 2.938091 4.698309 11.320501 20 6 0 0.107474 6.424450 8.696817 21 6 0 -0.142998 6.372015 10.074294 22 6 0 0.779600 5.803827 10.938402 23 6 0 1.975775 5.285781 10.427672 24 6 0 2.242418 5.340264 9.055335 25 6 0 1.310185 5.907541 8.199281 26 6 0 0.061076 9.664470 2.744107 27 6 0 1.175287 9.353171 1.965813 28 6 0 1.265835 9.842493 0.671813 29 6 0 0.286638 10.641018 0.103425 30 6 0 -0.829850 10.957621 0.870885 31 6 0 -0.920230 10.467507 2.162851 32 1 0 4.075919 11.808778 5.890969 33 1 0 0.774586 12.537120 3.457957 34 1 0 0.973771 7.975258 5.303785 35 1 0 -2.195505 8.928252 4.118768 36 1 0 -2.751228 7.051405 8.938364 37 1 0 -1.057099 6.792559 10.479340 38 1 0 0.584391 5.766366 12.004035 39 1 0 3.171416 4.937519 8.667886 40 1 0 1.505830 5.947232 7.134018 41 1 0 1.965601 8.736361 2.373613 42 1 0 0.400003 11.002647 -0.911412 43 1 0 -1.629124 11.578436 0.483686 44 1 0 -0.935012 11.038173 4.903694 45 1 0 -0.171307 10.052915 6.171593 46 1 0 -0.415660 6.478943 3.655540 47 1 0 -2.191455 6.465198 3.611187 48 1 0 -1.283133 7.386019 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828293 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660531 4.226026 4.800437 0.000000 5 N 5.455310 3.837920 5.507733 2.827898 0.000000 6 N 5.987601 5.140925 6.077567 3.061638 1.348119 7 N 7.641829 5.254082 5.409503 4.441210 2.188838 8 N 2.555509 5.214015 7.458546 2.799459 4.384246 9 N 9.343828 12.639384 13.278723 9.056824 10.180249 10 C 7.260398 5.787039 5.977171 4.017406 2.082106 11 C 6.584077 3.950093 5.078304 3.766973 1.345147 12 C 4.072510 2.987857 5.803164 2.416294 1.449831 13 C 4.022192 2.863021 4.882991 1.405468 2.479369 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723259 3.831197 5.624516 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957838 4.272143 17 C 1.716959 6.252875 9.556528 5.014861 5.939459 18 C 2.539534 6.282291 8.832018 4.117938 5.355539 19 C 8.188716 11.525854 12.375048 8.027784 9.185362 20 C 3.984517 7.575303 9.555527 4.800607 6.068398 21 C 4.696665 8.645467 10.901271 6.118743 7.058794 22 C 6.071687 9.877472 11.715602 7.007376 7.969556 23 C 6.755367 10.156779 11.317497 6.807746 8.011184 24 C 6.293536 9.271113 10.030096 5.656628 7.155743 25 C 4.977568 7.949328 9.075960 4.519127 6.132082 26 C 5.240831 2.369259 3.620463 2.355751 2.961769 27 C 6.417440 3.621010 2.346358 2.650569 3.586593 28 C 7.575753 4.072224 1.343901 4.036242 4.584297 29 C 7.801858 3.615423 2.349607 4.946973 5.053892 30 C 6.868951 2.344342 3.607701 4.795079 4.629322 31 C 5.549092 1.353477 4.062834 3.679102 3.618577 32 H 8.065739 6.861152 6.599667 4.739237 3.123406 33 H 6.731988 3.330441 4.887430 4.255211 2.134246 34 H 4.165588 4.768275 5.749169 0.974499 3.208919 35 H 2.834426 2.249355 6.202199 3.358447 4.122685 36 H 2.452826 7.156021 10.634438 6.078573 6.864830 37 H 4.417730 8.636999 11.407216 6.614272 7.305200 38 H 6.771101 10.732113 12.757656 8.027868 8.818344 39 H 7.120635 9.729093 9.893959 5.846439 7.485825 40 H 4.918532 7.346118 8.078495 3.670614 5.633339 41 H 6.582505 4.511691 2.585901 2.263259 3.717597 42 H 8.834316 4.505986 2.589167 5.989950 6.016251 43 H 7.291847 2.556634 4.508647 5.761175 5.359286 44 H 4.094809 2.295669 6.138624 3.359554 2.079124 45 H 3.531326 3.836632 6.740431 2.705887 2.048142 46 H 4.207387 4.672463 5.544616 2.582439 5.136145 47 H 3.481047 4.401212 6.593700 3.918599 5.940818 48 H 4.619224 3.528218 4.881588 3.307318 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480316 6.441828 0.000000 9 N 9.224327 11.339582 7.628584 0.000000 10 C 1.319565 1.359512 5.768182 10.032812 0.000000 11 C 2.201651 1.320671 5.661006 11.374855 2.088868 12 C 2.435517 3.602599 3.348176 10.005451 3.474979 13 C 3.281344 4.363570 2.969781 10.016398 4.256143 14 C 4.615343 5.856758 2.477451 10.048910 5.712101 15 C 5.708721 6.853053 3.164482 10.350851 6.722528 16 C 4.747850 6.427215 1.301705 8.885668 6.006979 17 C 6.097672 8.073951 2.308074 7.753215 7.414772 18 C 5.302612 7.401902 1.381215 6.860045 6.610453 19 C 8.297953 10.464707 6.488041 1.157927 9.188261 20 C 5.691405 7.916731 2.466481 5.385890 6.925681 21 C 6.608847 8.853397 3.731777 4.830892 7.807572 22 C 7.330407 9.584649 4.877065 3.508253 8.428030 23 C 7.241084 9.463444 5.082471 2.596092 8.246286 24 C 6.413592 8.592191 4.250740 3.508555 7.413843 25 C 5.582826 7.776311 2.869322 4.832105 6.708895 26 C 3.968114 4.256291 4.434191 11.372066 4.565793 27 C 4.310898 4.309629 5.216638 11.585030 4.639627 28 C 5.374835 4.839122 6.565105 12.913732 5.453293 29 C 6.067265 5.297959 7.223639 13.977471 6.132271 30 C 5.829169 5.250745 6.683878 13.809334 6.075889 31 C 4.846885 4.747712 5.348165 12.568942 5.340561 32 H 2.099626 2.152036 6.400907 9.769756 1.080737 33 H 3.229959 2.150793 6.133799 12.303014 3.150014 34 H 3.214703 4.975875 1.978535 8.181327 4.337532 35 H 5.108550 6.101405 3.321216 10.943637 6.142865 36 H 6.974023 8.972879 3.350899 7.706300 8.280143 37 H 6.979171 9.173080 4.068959 5.637104 8.202538 38 H 8.164628 10.402156 5.836393 3.487595 9.234549 39 H 6.665174 8.738532 4.893296 3.488200 7.544613 40 H 5.159730 7.246105 2.520735 5.647899 6.256271 41 H 4.110463 4.391622 4.985141 10.808857 4.448995 42 H 7.003774 6.004669 8.298733 14.987759 6.940110 43 H 6.625948 5.928631 7.431463 14.701756 6.849230 44 H 3.264235 3.971109 4.035030 10.905876 4.128824 45 H 2.521486 4.196608 2.733605 9.136776 3.756163 46 H 5.583322 6.871476 2.968441 9.613122 6.584645 47 H 6.623796 7.853586 3.464600 10.531463 7.699783 48 H 6.029636 6.830791 4.169476 11.308897 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216297 4.762581 4.810638 3.914174 4.677915 18 C 6.680894 4.355691 4.268616 3.669748 4.344312 19 C 10.414651 8.933240 8.936903 8.922545 9.254949 20 C 7.408176 5.334078 5.287156 4.936562 5.475499 21 C 8.397291 6.367008 6.524185 6.143352 6.765277 22 C 9.284193 7.446886 7.594048 7.342828 7.879625 23 C 9.285339 7.636658 7.628383 7.536965 7.918436 24 C 8.402678 6.804461 6.607820 6.599997 6.859491 25 C 7.418235 5.607331 5.350836 5.237086 5.548840 26 C 3.205121 2.506567 1.523982 2.531170 3.006492 27 C 3.592862 3.568772 2.536965 3.623759 3.675423 28 C 4.221188 4.698788 3.806975 4.768891 4.683817 29 C 4.521319 5.054416 4.348111 5.121329 5.137439 30 C 4.214180 4.367913 3.843129 4.414492 4.679885 31 C 3.558526 3.090518 2.553830 3.112256 3.643528 32 H 3.132467 4.460881 5.181551 6.618730 7.568323 33 H 1.081515 2.856864 3.537731 4.810498 5.840022 34 H 4.348826 2.645262 1.931025 2.509668 3.071935 35 H 4.876916 2.762399 2.165313 1.092981 2.159902 36 H 8.138805 5.719151 5.868596 4.950109 5.679086 37 H 8.632662 6.514221 6.807178 6.304171 7.042547 38 H 10.123085 8.306573 8.554142 8.274261 8.860706 39 H 8.657621 7.268970 6.957006 7.080262 7.202178 40 H 6.864913 5.126894 4.638935 4.612773 4.771690 41 H 3.906265 3.820707 2.739666 3.875077 3.819064 42 H 5.344960 6.099435 5.431046 6.173120 6.106522 43 H 4.867304 5.044426 4.688195 5.085135 5.397077 44 H 2.736065 1.091209 2.188960 2.810565 4.234381 45 H 3.312030 1.091442 2.178589 2.765462 4.188989 46 H 6.001375 4.198217 2.769874 2.164876 1.091994 47 H 6.785707 4.710403 3.502152 2.169644 1.092016 48 H 5.788083 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758876 2.487237 3.722141 1.400446 26 C 3.861021 6.236332 5.758810 10.319617 6.777510 27 C 4.886749 7.252602 6.585455 10.596480 7.417819 28 C 6.136800 8.537811 7.935503 11.943769 8.799176 29 C 6.574815 8.974338 8.560634 12.967991 9.573815 30 C 5.854491 8.179341 7.946962 12.750327 9.092493 31 C 4.506586 6.813975 6.585663 11.490554 7.752109 32 H 6.802735 8.040500 7.144869 9.018494 7.253435 33 H 5.688132 7.593717 7.199277 11.311379 8.078082 34 H 2.489412 4.245079 3.229226 7.127259 3.829901 35 H 2.120821 4.259099 4.328715 9.803631 5.703618 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185300 5.879611 4.636446 2.673580 3.405810 40 H 3.776281 4.027394 2.685768 4.597589 2.150692 41 H 4.924948 7.180557 6.337316 9.863995 6.984301 42 H 7.639953 10.041082 9.638747 13.993079 10.647231 43 H 6.488290 8.720014 8.631025 13.624690 9.850628 44 H 3.342997 5.069757 4.941471 9.816833 6.063084 45 H 2.571645 3.923346 3.505802 8.053037 4.429473 46 H 2.756882 4.791190 4.174124 8.553942 5.068639 47 H 2.695084 4.494727 4.395862 9.426965 5.581252 48 H 3.437676 5.711742 5.399182 10.229348 6.521014 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038256 9.086656 9.048544 7.955414 6.740453 27 C 8.739143 9.657212 9.422711 8.216052 7.123670 28 C 10.121052 11.043102 10.790941 9.565941 8.494032 29 C 10.854824 11.875948 11.752524 10.585828 9.433786 30 C 10.305450 11.423958 11.461826 10.391282 9.153602 31 C 8.942487 10.082144 10.175676 9.154086 7.887111 32 H 8.053438 8.508921 8.218379 7.430788 6.913912 33 H 9.089906 10.064507 10.129249 9.234712 8.168128 34 H 5.155126 6.041666 5.872948 4.756762 3.573867 35 H 6.798193 8.069739 8.394607 7.545761 6.169695 36 H 2.924854 4.245391 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130277 8.762104 7.500367 6.509239 42 H 11.934125 12.945652 12.796110 11.610044 10.478228 43 H 11.013409 12.183971 12.307545 11.286133 10.016436 44 H 7.009666 8.170433 8.489818 7.732939 6.498090 45 H 5.364784 6.456116 6.741641 6.029188 4.846695 46 H 6.425432 7.411106 7.280409 6.125337 4.893937 47 H 6.780606 7.934272 8.075970 7.110799 5.798541 48 H 7.825700 8.926549 8.915970 7.805402 6.523570 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533513 5.463563 6.245193 7.015552 7.070522 33 H 3.044798 3.539009 3.907037 3.884093 3.429573 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065968 36 H 7.287386 8.326590 9.605355 10.008501 9.167030 37 H 8.326585 9.166265 10.530228 11.147909 10.474817 38 H 10.060584 10.676152 12.062274 12.863725 12.365122 39 H 8.192035 8.270446 9.572209 10.686526 10.632261 40 H 5.930977 6.198388 7.549221 8.540918 8.353815 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990456 4.917540 4.969179 4.034984 45 H 3.457247 4.471190 5.688342 6.113775 5.417534 46 H 3.347472 3.694249 4.800367 5.516667 5.290030 47 H 4.007626 4.731025 5.656757 5.990227 5.435540 48 H 2.667862 3.178204 3.938773 4.281107 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972035 4.165193 0.000000 34 H 4.434412 4.966284 4.925173 0.000000 35 H 2.796649 7.125228 4.720385 3.515220 0.000000 36 H 7.805759 8.861667 8.518174 5.285763 5.201912 37 H 9.093292 8.518419 9.254991 5.684152 6.805440 38 H 11.009701 9.277451 10.904803 7.065705 8.938836 39 H 9.467725 7.466163 9.520613 5.037328 8.088526 40 H 7.143609 6.519834 7.581210 2.783115 5.628329 41 H 3.371841 5.124938 4.127964 3.185735 4.516325 42 H 3.388286 7.773969 4.646106 6.937072 6.028473 43 H 2.134547 7.863796 3.942485 6.556776 4.534103 44 H 2.799660 5.165072 2.694387 3.631111 2.580061 45 H 4.099120 4.604425 3.798658 2.526055 3.094565 46 H 4.288514 7.319737 6.177153 2.624154 3.062930 47 H 4.442091 8.545831 6.759372 3.894076 2.514814 48 H 3.111742 7.776606 5.647114 3.725568 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709142 2.464195 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866672 10.172200 7.450037 5.536432 42 H 11.070712 12.230994 13.937770 11.671738 9.566034 43 H 9.655813 11.097069 13.091916 11.581369 9.260956 44 H 5.955797 7.009134 8.973036 8.261348 6.070397 45 H 4.829086 5.474598 7.277566 6.600951 4.538246 46 H 5.804379 6.861052 8.438320 6.353480 4.009320 47 H 5.388488 6.968892 8.867559 7.527576 5.133084 48 H 6.710692 8.105472 9.918255 8.070923 5.680745 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966488 4.506679 0.000000 45 H 4.552400 7.169194 6.066691 1.778073 0.000000 46 H 3.522736 6.479680 6.126825 4.755438 4.377614 47 H 4.896007 6.910716 6.020190 4.915417 4.848545 48 H 3.518285 5.183661 4.622086 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930484065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000026 -0.000007 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 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000159 -0.000002859 -0.000001214 2 9 -0.000001048 -0.000001350 -0.000000278 3 9 0.000001040 0.000002919 0.000000903 4 8 0.000000437 0.000000821 0.000000301 5 7 -0.000002195 0.000000957 0.000001020 6 7 -0.000001929 0.000001065 0.000000908 7 7 -0.000003031 0.000002226 0.000001867 8 7 0.000000523 -0.000001096 -0.000000545 9 7 0.000001200 0.000001212 0.000000084 10 6 -0.000002656 0.000002466 0.000001744 11 6 -0.000002387 0.000000915 0.000000984 12 6 -0.000001426 -0.000000258 0.000000381 13 6 -0.000000029 0.000000110 0.000000032 14 6 0.000000585 -0.000001166 -0.000000589 15 6 0.000001834 -0.000000823 -0.000000856 16 6 0.000000316 -0.000001533 -0.000000761 17 6 0.000000178 -0.000002627 -0.000001079 18 6 0.000000474 -0.000001478 -0.000000702 19 6 0.000001406 0.000000702 0.000000235 20 6 0.000000628 -0.000000912 -0.000000577 21 6 0.000000215 -0.000001402 -0.000000706 22 6 0.000000202 -0.000000830 -0.000000460 23 6 0.000000892 0.000000204 -0.000000230 24 6 0.000001340 0.000000763 -0.000000262 25 6 0.000001151 0.000000177 -0.000000282 26 6 -0.000000019 0.000000453 0.000000151 27 6 0.000000555 0.000001453 0.000000473 28 6 0.000000499 0.000001859 0.000000591 29 6 0.000000065 0.000001211 0.000000436 30 6 -0.000000403 0.000000063 0.000000187 31 6 -0.000000434 -0.000000234 -0.000000051 32 1 -0.000002819 0.000002952 0.000002012 33 1 -0.000002566 0.000000808 0.000001039 34 1 0.000000523 0.000000580 0.000000058 35 1 0.000000100 -0.000001750 -0.000000774 36 1 0.000000046 -0.000003300 -0.000001366 37 1 -0.000000267 -0.000002266 -0.000000852 38 1 0.000000059 -0.000001304 -0.000000514 39 1 0.000001871 0.000001537 0.000000133 40 1 0.000001539 0.000000572 -0.000000184 41 1 0.000000855 0.000002056 0.000000608 42 1 0.000000123 0.000001492 0.000000607 43 1 -0.000000826 -0.000000477 0.000000039 44 1 -0.000001861 -0.000000926 0.000000152 45 1 -0.000001459 -0.000000537 0.000000198 46 1 0.000002276 -0.000000188 -0.000000718 47 1 0.000002296 -0.000001628 -0.000001322 48 1 0.000001968 -0.000000633 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001251 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 0.000000063 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 2.73D-11 DEPred=-5.93D-12 R=-4.60D+00 Trust test=-4.60D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00200 0.00240 0.00370 0.00565 Eigenvalues --- 0.00719 0.01005 0.01252 0.01383 0.01648 Eigenvalues --- 0.01737 0.01821 0.01920 0.02098 0.02107 Eigenvalues --- 0.02151 0.02160 0.02182 0.02194 0.02205 Eigenvalues --- 0.02208 0.02212 0.02222 0.02234 0.02243 Eigenvalues --- 0.02261 0.02268 0.02284 0.02287 0.02388 Eigenvalues --- 0.02492 0.02742 0.02967 0.03591 0.04438 Eigenvalues --- 0.04850 0.04988 0.05150 0.05468 0.05568 Eigenvalues --- 0.05666 0.05942 0.06711 0.06974 0.07744 Eigenvalues --- 0.08246 0.08553 0.08700 0.09504 0.13034 Eigenvalues --- 0.14114 0.15669 0.15856 0.15971 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16013 Eigenvalues --- 0.16019 0.16053 0.16392 0.17359 0.17861 Eigenvalues --- 0.19122 0.20224 0.21763 0.22008 0.22495 Eigenvalues --- 0.22743 0.23026 0.23113 0.23615 0.24152 Eigenvalues --- 0.24468 0.24649 0.24808 0.24968 0.25016 Eigenvalues --- 0.25098 0.25306 0.25875 0.26354 0.27801 Eigenvalues --- 0.28849 0.29375 0.30340 0.30782 0.31168 Eigenvalues --- 0.33205 0.34169 0.34425 0.34551 0.34581 Eigenvalues --- 0.34675 0.34960 0.35075 0.35393 0.35479 Eigenvalues --- 0.35495 0.35508 0.35547 0.35592 0.35623 Eigenvalues --- 0.35740 0.35856 0.36099 0.36877 0.37865 Eigenvalues --- 0.39131 0.39494 0.40207 0.42442 0.42649 Eigenvalues --- 0.43068 0.44013 0.45628 0.45828 0.46474 Eigenvalues --- 0.46869 0.47010 0.47305 0.47628 0.48034 Eigenvalues --- 0.48117 0.49230 0.50203 0.51573 0.52511 Eigenvalues --- 0.53303 0.53754 0.54384 0.56554 0.60068 Eigenvalues --- 0.64788 0.67901 1.30412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.02256762D-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= 1.38326315D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04230 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-0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.079242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947572 6.664957 2 9 0 -2.011518 10.803105 2.889709 3 9 0 2.350465 9.529472 -0.057370 4 8 0 1.107040 8.410712 4.442238 5 7 0 1.134137 11.170740 5.057491 6 7 0 2.182688 10.901496 5.860904 7 7 0 2.701681 12.555675 4.412684 8 7 0 -0.483059 7.355934 6.490670 9 7 0 3.712652 4.224860 12.039333 10 6 0 3.095442 11.756121 5.439300 11 6 0 1.462165 12.153024 4.199040 12 6 0 -0.086767 10.392964 5.137916 13 6 0 -0.044988 9.172823 4.182703 14 6 0 -1.330228 8.307948 4.366119 15 6 0 -1.303528 7.079354 3.446982 16 6 0 -1.463237 7.860852 5.798755 17 6 0 -2.194675 7.256033 8.035856 18 6 0 -0.875988 7.013173 7.769684 19 6 0 2.938054 4.698183 11.320474 20 6 0 0.107478 6.424442 8.696824 21 6 0 -0.142968 6.372043 10.074308 22 6 0 0.779617 5.803817 10.938405 23 6 0 1.975751 5.285696 10.427657 24 6 0 2.242368 5.340142 9.055314 25 6 0 1.310148 5.907457 8.199270 26 6 0 0.061088 9.664469 2.744109 27 6 0 1.175311 9.353183 1.965828 28 6 0 1.265860 9.842491 0.671822 29 6 0 0.286651 10.640990 0.103417 30 6 0 -0.829850 10.957579 0.870864 31 6 0 -0.920230 10.467479 2.162836 32 1 0 4.075863 11.808921 5.890941 33 1 0 0.774506 12.537143 3.457924 34 1 0 0.973786 7.975282 5.303802 35 1 0 -2.195491 8.928219 4.118752 36 1 0 -2.751183 7.051566 8.938424 37 1 0 -1.057037 6.792645 10.479366 38 1 0 0.584429 5.766384 12.004043 39 1 0 3.171335 4.937338 8.667850 40 1 0 1.505771 5.947120 7.134002 41 1 0 1.965634 8.736393 2.373642 42 1 0 0.400017 11.002608 -0.911423 43 1 0 -1.629133 11.578373 0.483650 44 1 0 -0.935048 11.038171 4.903686 45 1 0 -0.171313 10.052944 6.171591 46 1 0 -0.415592 6.478936 3.655594 47 1 0 -2.191387 6.465160 3.611210 48 1 0 -1.283058 7.385975 2.398806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828242 0.000000 3 F 8.713508 5.416116 0.000000 4 O 4.660512 4.226026 4.800438 0.000000 5 N 5.455224 3.837914 5.507723 2.827901 0.000000 6 N 5.987528 5.140919 6.077546 3.061640 1.348119 7 N 7.641740 5.254065 5.409495 4.441224 2.188838 8 N 2.555509 5.214029 7.458549 2.799472 4.384298 9 N 9.343828 12.639424 13.278730 9.056844 10.180378 10 C 7.260321 5.787028 5.977151 4.017416 2.082106 11 C 6.583984 3.950077 5.078299 3.766982 1.345147 12 C 4.072424 2.987862 5.803164 2.416292 1.449831 13 C 4.022157 2.863022 4.882991 1.405467 2.479368 14 C 2.842629 2.978213 5.882761 2.440621 3.840139 15 C 3.723316 3.831204 5.624520 2.928120 5.027463 16 C 1.734122 4.173729 7.184902 2.957838 4.272140 17 C 1.716959 6.252847 9.556522 5.014847 5.939409 18 C 2.539534 6.282289 8.832017 4.117937 5.355554 19 C 8.188716 11.525890 12.375054 8.027803 9.185482 20 C 3.984517 7.575317 9.555528 4.800614 6.068453 21 C 4.696666 8.645476 10.901260 6.118734 7.058820 22 C 6.071688 9.877490 11.715593 7.007374 7.969611 23 C 6.755366 10.156809 11.317501 6.807762 8.011288 24 C 6.293535 9.271148 10.030113 5.656663 7.155881 25 C 4.977566 7.949357 9.075977 4.519162 6.132202 26 C 5.240803 2.369259 3.620463 2.355752 2.961761 27 C 6.417425 3.621010 2.346358 2.650570 3.586584 28 C 7.575738 4.072224 1.343901 4.036242 4.584287 29 C 7.801837 3.615423 2.349607 4.946973 5.053881 30 C 6.868921 2.344342 3.607701 4.795079 4.629312 31 C 5.549056 1.353477 4.062833 3.679102 3.618567 32 H 8.065668 6.861142 6.599643 4.739248 3.123405 33 H 6.731889 3.330419 4.887435 4.255219 2.134246 34 H 4.165569 4.768277 5.749166 0.974498 3.208946 35 H 2.834419 2.249353 6.202194 3.358447 4.122688 36 H 2.452826 7.155984 10.634432 6.078556 6.864761 37 H 4.417732 8.636997 11.407195 6.614248 7.305183 38 H 6.771103 10.732129 12.757641 8.027857 8.818380 39 H 7.120634 9.729137 9.893988 5.846490 7.485999 40 H 4.918528 7.346151 8.078526 3.670676 5.633490 41 H 6.582497 4.511692 2.585902 2.263259 3.717590 42 H 8.834297 4.505986 2.589167 5.989950 6.016240 43 H 7.291812 2.556634 4.508647 5.761175 5.359276 44 H 4.094698 2.295680 6.138635 3.359553 2.079124 45 H 3.531237 3.836645 6.740426 2.705878 2.048142 46 H 4.207440 4.672472 5.544632 2.582436 5.136146 47 H 3.481140 4.401213 6.593702 3.918596 5.940818 48 H 4.619275 3.528231 4.881585 3.307306 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480382 6.441886 0.000000 9 N 9.224491 11.339767 7.628583 0.000000 10 C 1.319565 1.359512 5.768249 10.033009 0.000000 11 C 2.201651 1.320671 5.661054 11.375001 2.088868 12 C 2.435517 3.602599 3.348215 10.005530 3.474979 13 C 3.281343 4.363573 2.969799 10.016428 4.256144 14 C 4.615350 5.856760 2.477447 10.048903 5.712107 15 C 5.708721 6.853055 3.164443 10.350782 6.722530 16 C 4.747857 6.427215 1.301705 8.885667 6.006986 17 C 6.097633 8.073901 2.308075 7.753215 7.414731 18 C 5.302640 7.401924 1.381215 6.860045 6.610484 19 C 8.298107 10.464875 6.488040 1.157927 9.188442 20 C 5.691481 7.916803 2.466481 5.385890 6.925763 21 C 6.608887 8.853435 3.731778 4.830893 7.807618 22 C 7.330481 9.584724 4.877065 3.508254 8.428115 23 C 7.241220 9.463586 5.082470 2.596093 8.246442 24 C 6.413772 8.592374 4.250737 3.508555 7.414046 25 C 5.582983 7.776464 2.869319 4.832105 6.709067 26 C 3.968103 4.256284 4.434202 11.372091 4.565783 27 C 4.310882 4.309625 5.216645 11.585046 4.639614 28 C 5.374815 4.839111 6.565110 12.913747 5.453274 29 C 6.067246 5.297940 7.223644 13.977492 6.132248 30 C 5.829154 5.250724 6.683886 13.809363 6.075869 31 C 4.846874 4.747696 5.348176 12.568973 5.340547 32 H 2.099626 2.152036 6.400979 9.769985 1.080737 33 H 3.229958 2.150793 6.133836 12.303143 3.150014 34 H 3.214737 4.975913 1.978546 8.181346 4.337571 35 H 5.108559 6.101403 3.321220 10.943644 6.142870 36 H 6.973964 8.972807 3.350900 7.706300 8.280080 37 H 6.979160 9.173064 4.068961 5.637105 8.202526 38 H 8.164678 10.402209 5.836393 3.487596 9.234608 39 H 6.665400 8.738769 4.893293 3.488200 7.544873 40 H 5.159926 7.246293 2.520730 5.647900 6.256481 41 H 4.110448 4.391625 4.985146 10.808866 4.448986 42 H 7.003754 6.004648 8.298737 14.987779 6.940085 43 H 6.625934 5.928607 7.431471 14.701789 6.849209 44 H 3.264234 3.971108 4.035056 10.905951 4.128823 45 H 2.521486 4.196607 2.733654 9.136856 3.756161 46 H 5.583323 6.871487 2.968389 9.613029 6.584652 47 H 6.623801 7.853588 3.464556 10.531376 7.699788 48 H 6.029628 6.830787 4.169442 11.308825 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547383 1.559966 0.000000 15 C 5.827244 3.914049 2.551043 1.534591 0.000000 16 C 5.435053 2.956851 2.518794 1.506663 2.483361 17 C 7.216243 4.762527 4.810616 3.914174 4.677939 18 C 6.680907 4.355692 4.268616 3.669745 4.344297 19 C 10.414784 8.933314 8.936930 8.922538 9.254883 20 C 7.408232 5.334110 5.287167 4.936557 5.475462 21 C 8.397319 6.367019 6.524184 6.143349 6.765252 22 C 9.284252 7.446916 7.594056 7.342823 7.879587 23 C 9.285453 7.636722 7.628407 7.536959 7.918377 24 C 8.402825 6.804549 6.607857 6.599989 6.859418 25 C 7.418359 5.607408 5.350871 5.237078 5.548773 26 C 3.205113 2.506568 1.523982 2.531171 3.006497 27 C 3.592858 3.568771 2.536965 3.623760 3.675426 28 C 4.221180 4.698789 3.806975 4.768891 4.683822 29 C 4.521306 5.054418 4.348111 5.121329 5.137445 30 C 4.214164 4.367917 3.843129 4.414491 4.679892 31 C 3.558510 3.090521 2.553830 3.112255 3.643534 32 H 3.132467 4.460881 5.181553 6.618739 7.568327 33 H 1.081515 2.856863 3.537729 4.810490 5.840018 34 H 4.348855 2.645274 1.931027 2.509661 3.071909 35 H 4.876911 2.762407 2.165314 1.092981 2.159902 36 H 8.138731 5.719083 5.868570 4.950109 5.679121 37 H 8.632644 6.514201 6.807163 6.304171 7.042541 38 H 10.123125 8.306591 8.554143 8.274258 8.860675 39 H 8.657809 7.269080 6.957055 7.080252 7.202090 40 H 6.865067 5.126994 4.638985 4.612762 4.771607 41 H 3.906267 3.820705 2.739666 3.875079 3.819065 42 H 5.344946 6.099437 5.431046 6.173119 6.106528 43 H 4.867286 5.044431 4.688195 5.085134 5.397085 44 H 2.736066 1.091209 2.188960 2.810562 4.234382 45 H 3.312030 1.091442 2.178589 2.765470 4.188991 46 H 6.001381 4.198216 2.769877 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169643 1.092016 48 H 5.788078 4.239790 2.812104 2.173149 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430108 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539915 4.939360 3.765106 2.455004 2.421152 25 C 4.155706 3.758876 2.487236 3.722141 1.400446 26 C 3.861018 6.236314 5.758809 10.319640 6.777518 27 C 4.886749 7.252591 6.585454 10.596494 7.417823 28 C 6.136799 8.537802 7.935502 11.943782 8.799180 29 C 6.574811 8.974324 8.560632 12.968009 9.573820 30 C 5.854486 8.179321 7.946960 12.750353 9.092501 31 C 4.506581 6.813954 6.585661 11.490582 7.752119 32 H 6.802747 8.040466 7.144907 9.018705 7.253528 33 H 5.688117 7.593657 7.199281 11.311495 8.078126 34 H 2.489409 4.245066 3.229225 7.127277 3.829908 35 H 2.120821 4.259098 4.328717 9.803637 5.703623 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818110 2.734903 2.724664 4.588571 2.160816 38 H 6.861875 5.068430 4.649420 2.673550 3.405616 39 H 6.185297 5.879611 4.636445 2.673580 3.405810 40 H 3.776276 4.027393 2.685766 4.597589 2.150691 41 H 4.924949 7.180550 6.337315 9.864003 6.984304 42 H 7.639950 10.041068 9.638745 13.993096 10.647235 43 H 6.488283 8.719992 8.631023 13.624719 9.850637 44 H 3.342975 5.069686 4.941461 9.816900 6.063106 45 H 2.571642 3.923288 3.505806 8.053113 4.429510 46 H 2.756881 4.791211 4.174099 8.553854 5.068587 47 H 2.695091 4.494772 4.395850 9.426883 5.581210 48 H 3.437677 5.711765 5.399168 10.229280 6.520979 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038254 9.086661 9.048563 7.955444 6.740480 27 C 8.739136 9.657210 9.422722 8.216076 7.123693 28 C 10.121045 11.043099 10.790951 9.565963 8.494052 29 C 10.854821 11.875951 11.752538 10.585852 9.433807 30 C 10.305451 11.423967 11.461847 10.391311 9.153625 31 C 8.942490 10.082154 10.175699 9.154118 7.887137 32 H 8.053492 8.509018 8.218559 7.431020 6.914103 33 H 9.089926 10.064556 10.129346 9.234837 8.168232 34 H 5.155119 6.041665 5.872963 4.756796 3.573902 35 H 6.798201 8.069748 8.394613 7.545763 6.169696 36 H 2.924854 4.245391 5.261180 5.279980 4.283660 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326861 9.130268 8.762110 7.500389 6.509261 42 H 11.934122 12.945654 12.796123 11.610066 10.478246 43 H 11.013413 12.183984 12.307568 11.286162 10.016459 44 H 7.009670 8.170457 8.489875 7.733015 6.498154 45 H 5.364796 6.456149 6.741709 6.029280 4.846780 46 H 6.425390 7.411049 7.280328 6.125241 4.893849 47 H 6.780585 7.934231 8.075898 7.110704 5.798455 48 H 7.825675 8.926511 8.915910 7.805329 6.523505 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533502 5.463548 6.245171 7.015527 7.070500 33 H 3.044792 3.539011 3.907038 3.884085 3.429557 34 H 3.199750 3.616807 5.002700 5.884059 5.638983 35 H 2.742965 4.022186 4.969725 5.021705 4.065962 36 H 7.287364 8.326577 9.605342 10.008483 9.167005 37 H 8.326571 9.166246 10.530210 11.147895 10.474808 38 H 10.060583 10.676143 12.062265 12.863722 12.365127 39 H 8.192077 8.270484 9.572243 10.686560 10.632299 40 H 5.931016 6.198426 7.549254 8.540948 8.353845 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746474 3.990465 4.917552 4.969193 4.034999 45 H 3.457247 4.471186 5.688340 6.113776 5.417540 46 H 3.347484 3.694263 4.800383 5.516683 5.290045 47 H 4.007628 4.731027 5.656759 5.990228 5.435541 48 H 2.667863 3.178200 3.938772 4.281112 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376455 0.000000 33 H 2.972019 4.165193 0.000000 34 H 4.434412 4.966326 4.925196 0.000000 35 H 2.796644 7.125235 4.720372 3.515217 0.000000 36 H 7.805732 8.861610 8.518094 5.285748 5.201910 37 H 9.093284 8.518411 9.254969 5.684131 6.805452 38 H 11.009708 9.277520 10.904836 7.065696 8.938847 39 H 9.467766 7.466462 9.520775 5.037375 8.088526 40 H 7.143642 6.520067 7.581339 2.783179 5.628324 41 H 3.371841 5.124927 4.127972 3.185732 4.516322 42 H 3.388286 7.773940 4.646099 6.937070 6.028467 43 H 2.134547 7.863773 3.942465 6.556776 4.534097 44 H 2.799673 5.165070 2.694387 3.631119 2.580065 45 H 4.099126 4.604424 3.798658 2.526062 3.094585 46 H 4.288527 7.319746 6.177158 2.624121 3.062930 47 H 4.442092 8.545839 6.759364 3.894054 2.514811 48 H 3.111751 7.776599 5.647109 3.725537 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959722 2.479204 0.000000 41 H 8.257322 8.866649 10.172183 7.450074 5.536474 42 H 11.070695 12.230981 13.937766 11.671769 9.566061 43 H 9.655784 11.097064 13.091926 11.581406 9.260983 44 H 5.955709 7.009107 8.973049 8.261445 6.070478 45 H 4.829013 5.474576 7.277585 6.601063 4.538352 46 H 5.804411 6.861030 8.438268 6.353368 4.009213 47 H 5.388548 6.968900 8.867530 7.527459 5.132973 48 H 6.710724 8.105466 9.918224 8.070834 5.680665 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484781 5.966503 4.506694 0.000000 45 H 4.552391 7.169196 6.066699 1.778073 0.000000 46 H 3.522748 6.479697 6.126840 4.755438 4.377608 47 H 4.896008 6.910718 6.020191 4.915415 4.848551 48 H 3.518276 5.183666 4.622098 4.442304 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359005 0.0722490 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922648802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000076 0.000032 -0.000028 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 2.78D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2588 2498. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000029 -0.000003073 -0.000001321 2 9 -0.000000834 -0.000001294 -0.000000180 3 9 0.000001232 0.000002839 0.000000765 4 8 0.000000650 0.000000635 0.000000267 5 7 -0.000002060 0.000000958 0.000000740 6 7 -0.000001812 0.000001244 0.000001248 7 7 -0.000002636 0.000001732 0.000001421 8 7 0.000000437 -0.000000671 -0.000000517 9 7 0.000001234 0.000001317 0.000000112 10 6 -0.000002748 0.000002617 0.000001845 11 6 -0.000002935 0.000001299 0.000001557 12 6 -0.000001393 -0.000000630 0.000000048 13 6 -0.000000558 0.000000089 -0.000000028 14 6 0.000000825 -0.000000816 -0.000000590 15 6 0.000001725 -0.000000818 -0.000000784 16 6 0.000000714 -0.000001713 -0.000000724 17 6 0.000000130 -0.000002685 -0.000001141 18 6 0.000000450 -0.000001558 -0.000000659 19 6 0.000001169 0.000000704 -0.000000001 20 6 0.000000639 -0.000000934 -0.000000567 21 6 0.000000197 -0.000001453 -0.000000716 22 6 0.000000505 -0.000000960 -0.000000534 23 6 0.000000926 0.000000234 -0.000000142 24 6 0.000001321 0.000000755 0.000000017 25 6 0.000001178 0.000000168 -0.000000259 26 6 -0.000000082 0.000000390 0.000000064 27 6 0.000000625 0.000001432 0.000000481 28 6 0.000000143 0.000001971 0.000000867 29 6 0.000000303 0.000001164 0.000000263 30 6 -0.000000398 0.000000074 0.000000273 31 6 -0.000000596 -0.000000287 0.000000080 32 1 -0.000002792 0.000002926 0.000001993 33 1 -0.000002529 0.000000905 0.000001064 34 1 0.000000476 0.000000523 0.000000079 35 1 0.000000113 -0.000001642 -0.000000759 36 1 0.000000031 -0.000003267 -0.000001358 37 1 -0.000000294 -0.000002278 -0.000000855 38 1 0.000000041 -0.000001290 -0.000000547 39 1 0.000001838 0.000001589 0.000000138 40 1 0.000001548 0.000000580 -0.000000212 41 1 0.000000822 0.000002058 0.000000546 42 1 0.000000094 0.000001508 0.000000615 43 1 -0.000000834 -0.000000449 0.000000047 44 1 -0.000001966 -0.000000836 0.000000004 45 1 -0.000001489 -0.000000565 0.000000202 46 1 0.000002320 -0.000000194 -0.000000706 47 1 0.000002289 -0.000001644 -0.000001323 48 1 0.000001953 -0.000000652 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000083 Search for a local minimum. Step number 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 60 DE= 7.73D-12 DEPred=-5.08D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00128 0.00241 0.00243 0.00359 0.00562 Eigenvalues --- 0.00735 0.00993 0.01290 0.01432 0.01655 Eigenvalues --- 0.01751 0.01827 0.01921 0.02097 0.02106 Eigenvalues --- 0.02151 0.02160 0.02186 0.02194 0.02204 Eigenvalues --- 0.02208 0.02212 0.02224 0.02234 0.02243 Eigenvalues --- 0.02257 0.02267 0.02281 0.02287 0.02395 Eigenvalues --- 0.02494 0.02730 0.03010 0.03491 0.04429 Eigenvalues --- 0.04860 0.04976 0.05188 0.05455 0.05566 Eigenvalues --- 0.05662 0.05947 0.06716 0.06997 0.07608 Eigenvalues --- 0.07776 0.08488 0.08724 0.09497 0.12889 Eigenvalues --- 0.14165 0.15597 0.15892 0.15963 0.15995 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16015 0.16028 0.16420 0.17260 0.17896 Eigenvalues --- 0.18959 0.19833 0.21768 0.22011 0.22210 Eigenvalues --- 0.22742 0.23010 0.23113 0.23620 0.24117 Eigenvalues --- 0.24422 0.24644 0.24826 0.24946 0.25014 Eigenvalues --- 0.25104 0.25318 0.25871 0.26423 0.27496 Eigenvalues --- 0.28901 0.29390 0.30313 0.30705 0.31281 Eigenvalues --- 0.33220 0.34167 0.34419 0.34558 0.34603 Eigenvalues --- 0.34670 0.34882 0.35090 0.35382 0.35471 Eigenvalues --- 0.35491 0.35506 0.35545 0.35588 0.35618 Eigenvalues --- 0.35743 0.35861 0.36090 0.36680 0.37592 Eigenvalues --- 0.39045 0.39487 0.40197 0.42416 0.42634 Eigenvalues --- 0.43026 0.44031 0.45656 0.45829 0.46490 Eigenvalues --- 0.46879 0.46979 0.47257 0.47632 0.47922 Eigenvalues --- 0.48143 0.49326 0.50078 0.50810 0.52422 Eigenvalues --- 0.53232 0.53744 0.54438 0.56585 0.60079 Eigenvalues --- 0.64833 0.68165 1.30241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.12721453D-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: 0.52903 0.47097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 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-0.00019 D98 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 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=-3.636000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947516 6.664937 2 9 0 -2.011510 10.803124 2.889725 3 9 0 2.350448 9.529469 -0.057382 4 8 0 1.107032 8.410692 4.442226 5 7 0 1.134157 11.170719 5.057494 6 7 0 2.182710 10.901458 5.860901 7 7 0 2.701711 12.555642 4.412690 8 7 0 -0.483061 7.355944 6.490672 9 7 0 3.712669 4.224926 12.039353 10 6 0 3.095469 11.756078 5.439299 11 6 0 1.462190 12.153006 4.199050 12 6 0 -0.086754 10.392953 5.137918 13 6 0 -0.044989 9.172816 4.182699 14 6 0 -1.330236 8.307953 4.366118 15 6 0 -1.303556 7.079366 3.446972 16 6 0 -1.463243 7.860845 5.798751 17 6 0 -2.194692 7.255981 8.035837 18 6 0 -0.875995 7.013160 7.769677 19 6 0 2.938067 4.698235 11.320490 20 6 0 0.107475 6.424445 8.696823 21 6 0 -0.142985 6.372025 10.074303 22 6 0 0.779605 5.803814 10.938405 23 6 0 1.975759 5.285731 10.427667 24 6 0 2.242390 5.340199 9.055327 25 6 0 1.310166 5.907498 8.199278 26 6 0 0.061084 9.664468 2.744107 27 6 0 1.175301 9.353177 1.965820 28 6 0 1.265849 9.842492 0.671817 29 6 0 0.286645 10.641004 0.103421 30 6 0 -0.829849 10.957599 0.870875 31 6 0 -0.920229 10.467492 2.162844 32 1 0 4.075892 11.808865 5.890936 33 1 0 0.774533 12.537138 3.457940 34 1 0 0.973782 7.975270 5.303794 35 1 0 -2.195495 8.928236 4.118761 36 1 0 -2.751204 7.051492 8.938397 37 1 0 -1.057070 6.792598 10.479355 38 1 0 0.584404 5.766365 12.004041 39 1 0 3.171373 4.937424 8.667871 40 1 0 1.505802 5.947178 7.134013 41 1 0 1.965620 8.736378 2.373627 42 1 0 0.400010 11.002628 -0.911417 43 1 0 -1.629129 11.578403 0.483670 44 1 0 -0.935029 11.038169 4.903691 45 1 0 -0.171302 10.052930 6.171592 46 1 0 -0.415624 6.478938 3.655573 47 1 0 -2.191419 6.465179 3.611202 48 1 0 -1.283091 7.385993 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660522 4.226026 4.800439 0.000000 5 N 5.455267 3.837912 5.507724 2.827903 0.000000 6 N 5.987570 5.140917 6.077546 3.061639 1.348119 7 N 7.641784 5.254065 5.409497 4.441226 2.188838 8 N 2.555509 5.214021 7.458551 2.799468 4.384278 9 N 9.343828 12.639407 13.278735 9.056838 10.180329 10 C 7.260363 5.787027 5.977152 4.017418 2.082106 11 C 6.584027 3.950076 5.078302 3.766986 1.345147 12 C 4.072465 2.987858 5.803163 2.416293 1.449831 13 C 4.022174 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882762 2.440620 3.840138 15 C 3.723287 3.831201 5.624521 2.928121 5.027464 16 C 1.734122 4.173731 7.184904 2.957839 4.272144 17 C 1.716959 6.252859 9.556528 5.014856 5.939438 18 C 2.539534 6.282289 8.832021 4.117940 5.355553 19 C 8.188716 11.525874 12.375058 8.027798 9.185437 20 C 3.984517 7.575310 9.555532 4.800614 6.068435 21 C 4.696665 8.645472 10.901271 6.118742 7.058819 22 C 6.071687 9.877483 11.715604 7.007379 7.969597 23 C 6.755366 10.156796 11.317506 6.807758 8.011250 24 C 6.293535 9.271131 10.030111 5.656648 7.155823 25 C 4.977567 7.949342 9.075973 4.519146 6.132151 26 C 5.240816 2.369259 3.620463 2.355752 2.961762 27 C 6.417433 3.621010 2.346358 2.650570 3.586586 28 C 7.575745 4.072224 1.343901 4.036243 4.584287 29 C 7.801847 3.615423 2.349607 4.946974 5.053881 30 C 6.868934 2.344342 3.607701 4.795080 4.629310 31 C 5.549072 1.353477 4.062833 3.679102 3.618567 32 H 8.065710 6.861140 6.599643 4.739248 3.123406 33 H 6.731932 3.330421 4.887440 4.255224 2.134246 34 H 4.165580 4.768276 5.749169 0.974498 3.208937 35 H 2.834422 2.249352 6.202197 3.358447 4.122685 36 H 2.452827 7.156000 10.634438 6.078567 6.864799 37 H 4.417731 8.636999 11.407211 6.614265 7.305203 38 H 6.771102 10.732123 12.757656 8.027867 8.818377 39 H 7.120634 9.729115 9.893979 5.846466 7.485922 40 H 4.918530 7.346133 8.078514 3.670645 5.633421 41 H 6.582503 4.511691 2.585901 2.263260 3.717592 42 H 8.834306 4.505986 2.589167 5.989951 6.016239 43 H 7.291826 2.556634 4.508647 5.761175 5.359275 44 H 4.094747 2.295673 6.138630 3.359553 2.079124 45 H 3.531283 3.836640 6.740427 2.705881 2.048142 46 H 4.207413 4.672468 5.544630 2.582436 5.136147 47 H 3.481094 4.401212 6.593704 3.918597 5.940818 48 H 4.619250 3.528227 4.881589 3.307309 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480359 6.441866 0.000000 9 N 9.224431 11.339702 7.628584 0.000000 10 C 1.319565 1.359512 5.768227 10.032941 0.000000 11 C 2.201651 1.320671 5.661036 11.374949 2.088868 12 C 2.435518 3.602599 3.348197 10.005497 3.474980 13 C 3.281342 4.363574 2.969792 10.016417 4.256144 14 C 4.615347 5.856759 2.477449 10.048907 5.712105 15 C 5.708720 6.853056 3.164461 10.350813 6.722531 16 C 4.747859 6.427218 1.301705 8.885667 6.006988 17 C 6.097663 8.073931 2.308075 7.753215 7.414761 18 C 5.302638 7.401923 1.381215 6.860045 6.610482 19 C 8.298051 10.464818 6.488041 1.157927 9.188380 20 C 5.691459 7.916782 2.466481 5.385890 6.925741 21 C 6.608887 8.853434 3.731778 4.830893 7.807617 22 C 7.330466 9.584708 4.877065 3.508254 8.428098 23 C 7.241172 9.463538 5.082470 2.596093 8.246390 24 C 6.413698 8.592303 4.250738 3.508555 7.413967 25 C 5.582918 7.776404 2.869320 4.832105 6.709000 26 C 3.968103 4.256286 4.434199 11.372083 4.565784 27 C 4.310881 4.309627 5.216645 11.585044 4.639616 28 C 5.374814 4.839113 6.565110 12.913746 5.453275 29 C 6.067245 5.297941 7.223644 13.977488 6.132249 30 C 5.829152 5.250725 6.683883 13.809354 6.075869 31 C 4.846873 4.747697 5.348171 12.568962 5.340547 32 H 2.099626 2.152036 6.400956 9.769908 1.080737 33 H 3.229959 2.150793 6.133822 12.303096 3.150013 34 H 3.214724 4.975904 1.978544 8.181341 4.337560 35 H 5.108555 6.101401 3.321218 10.943642 6.142866 36 H 6.974004 8.972847 3.350899 7.706300 8.280121 37 H 6.979185 9.173088 4.068961 5.637104 8.202553 38 H 8.164676 10.402206 5.836393 3.487595 9.234606 39 H 6.665301 8.738672 4.893294 3.488201 7.544765 40 H 5.159837 7.246213 2.520731 5.647900 6.256391 41 H 4.110448 4.391627 4.985147 10.808868 4.448989 42 H 7.003752 6.004648 8.298737 14.987775 6.940086 43 H 6.625932 5.928606 7.431467 14.701777 6.849208 44 H 3.264236 3.971107 4.035041 10.905918 4.128824 45 H 2.521488 4.196607 2.733631 9.136820 3.756163 46 H 5.583322 6.871487 2.968412 9.613071 6.584653 47 H 6.623799 7.853588 3.464577 10.531415 7.699788 48 H 6.029629 6.830789 4.169458 11.308858 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827246 3.914047 2.551042 1.534591 0.000000 16 C 5.435057 2.956855 2.518796 1.506663 2.483360 17 C 7.216271 4.762554 4.810628 3.914175 4.677926 18 C 6.680906 4.355693 4.268618 3.669746 4.344303 19 C 10.414736 8.933283 8.936921 8.922542 9.254913 20 C 7.408214 5.334097 5.287164 4.936560 5.475478 21 C 8.397317 6.367018 6.524188 6.143351 6.765262 22 C 9.284238 7.446907 7.594056 7.342826 7.879604 23 C 9.285412 7.636695 7.628399 7.536962 7.918404 24 C 8.402766 6.804508 6.607841 6.599993 6.859452 25 C 7.418309 5.607371 5.350855 5.237082 5.548804 26 C 3.205117 2.506567 1.523982 2.531170 3.006495 27 C 3.592862 3.568771 2.536965 3.623761 3.675427 28 C 4.221183 4.698787 3.806975 4.768892 4.683823 29 C 4.521308 5.054416 4.348111 5.121330 5.137445 30 C 4.214165 4.367914 3.843128 4.414491 4.679890 31 C 3.558512 3.090518 2.553830 3.112255 3.643532 32 H 3.132467 4.460882 5.181553 6.618737 7.568328 33 H 1.081515 2.856864 3.537733 4.810493 5.840021 34 H 4.348848 2.645268 1.931027 2.509664 3.071921 35 H 4.876909 2.762402 2.165313 1.092981 2.159902 36 H 8.138769 5.719117 5.868584 4.950109 5.679103 37 H 8.632664 6.514216 6.807174 6.304172 7.042542 38 H 10.123121 8.306588 8.554147 8.274260 8.860688 39 H 8.657730 7.269027 6.957032 7.080256 7.202131 40 H 6.864999 5.126943 4.638960 4.612766 4.771646 41 H 3.906272 3.820706 2.739667 3.875079 3.819067 42 H 5.344948 6.099435 5.431046 6.173120 6.106528 43 H 4.867286 5.044427 4.688195 5.085134 5.397083 44 H 2.736063 1.091209 2.188959 2.810560 4.234379 45 H 3.312029 1.091442 2.178589 2.765467 4.188990 46 H 6.001383 4.198216 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155706 3.758876 2.487237 3.722142 1.400446 26 C 3.861020 6.236324 5.758811 10.319633 6.777516 27 C 4.886751 7.252598 6.585458 10.596493 7.417825 28 C 6.136801 8.537808 7.935505 11.943782 8.799182 29 C 6.574814 8.974332 8.560635 12.968006 9.573820 30 C 5.854488 8.179330 7.946962 12.750344 9.092498 31 C 4.506583 6.813964 6.585662 11.490572 7.752115 32 H 6.802748 8.040496 7.144904 9.018635 7.253504 33 H 5.688124 7.593685 7.199282 11.311453 8.078112 34 H 2.489411 4.245075 3.229228 7.127272 3.829908 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488735 1.079878 2.209928 6.601514 2.936596 37 H 4.818110 2.734902 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879611 4.636445 2.673580 3.405810 40 H 3.776278 4.027394 2.685767 4.597589 2.150692 41 H 4.924951 7.180557 6.337320 9.864006 6.984307 42 H 7.639953 10.041076 9.638748 13.993093 10.647236 43 H 6.488286 8.720002 8.631024 13.624708 9.850633 44 H 3.342982 5.069717 4.941463 9.816870 6.063095 45 H 2.571645 3.923320 3.505806 8.053079 4.429494 46 H 2.756880 4.791199 4.174109 8.553893 5.068610 47 H 2.695087 4.494749 4.395854 9.426920 5.581229 48 H 3.437677 5.711753 5.399174 10.229311 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086662 9.048558 7.955432 6.740469 27 C 8.739144 9.657216 9.422722 8.216068 7.123685 28 C 10.121052 11.043106 10.790952 9.565956 8.494046 29 C 10.854826 11.875954 11.752536 10.585844 9.433800 30 C 10.305453 11.423966 11.461840 10.391299 9.153615 31 C 8.942491 10.082152 10.175691 9.154104 7.887125 32 H 8.053491 8.509001 8.218501 7.430932 6.914031 33 H 9.089925 10.064544 10.129311 9.234787 8.168190 34 H 5.155126 6.041670 5.872959 4.756781 3.573887 35 H 6.798198 8.069744 8.394611 7.545762 6.169695 36 H 2.924853 4.245391 5.261180 5.279979 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326872 9.130279 8.762113 7.500384 6.509255 42 H 11.934127 12.945658 12.796122 11.610059 10.478240 43 H 11.013413 12.183980 12.307559 11.286149 10.016448 44 H 7.009669 8.170447 8.489849 7.732977 6.498121 45 H 5.364795 6.456138 6.741679 6.029235 4.846738 46 H 6.425407 7.411073 7.280364 6.125285 4.893889 47 H 6.780592 7.934248 8.075930 7.110748 5.798495 48 H 7.825686 8.926528 8.915937 7.805362 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463549 6.245171 7.015527 7.070499 33 H 3.044799 3.539018 3.907043 3.884089 3.429560 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742965 4.022188 4.969727 5.021708 4.065964 36 H 7.287375 8.326586 9.605350 10.008493 9.167017 37 H 8.326582 9.166260 10.530223 11.147906 10.474815 38 H 10.060589 10.676153 12.062275 12.863729 12.365129 39 H 8.192058 8.270469 9.572230 10.686547 10.632282 40 H 5.930997 6.198409 7.549240 8.540935 8.353830 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990461 4.917546 4.969187 4.034991 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347480 3.694260 4.800380 5.516680 5.290041 47 H 4.007627 4.731027 5.656760 5.990229 5.435541 48 H 2.667863 3.178203 3.938775 4.281112 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376455 0.000000 33 H 2.972023 4.165192 0.000000 34 H 4.434412 4.966314 4.925192 0.000000 35 H 2.796645 7.125231 4.720373 3.515219 0.000000 36 H 7.805745 8.861652 8.518131 5.285758 5.201911 37 H 9.093290 8.518441 9.254987 5.684145 6.805448 38 H 11.009708 9.277519 10.904832 7.065705 8.938843 39 H 9.467747 7.466339 9.520708 5.037353 8.088526 40 H 7.143625 6.519968 7.581283 2.783147 5.628325 41 H 3.371841 5.124929 4.127978 3.185735 4.516324 42 H 3.388286 7.773940 4.646102 6.937072 6.028469 43 H 2.134547 7.863772 3.942466 6.556776 4.534098 44 H 2.799667 5.165071 2.694385 3.631114 2.580059 45 H 4.099123 4.604426 3.798658 2.526057 3.094577 46 H 4.288523 7.319746 6.177161 2.624136 3.062930 47 H 4.442091 8.545839 6.759367 3.894064 2.514812 48 H 3.111748 7.776601 5.647113 3.725550 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709141 2.464196 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959722 2.479204 0.000000 41 H 8.257329 8.866666 10.172198 7.450060 5.536456 42 H 11.070704 12.230991 13.937773 11.671758 9.566050 43 H 9.655796 11.097068 13.091924 11.581389 9.260970 44 H 5.955749 7.009122 8.973047 8.261397 6.070435 45 H 4.829052 5.474594 7.277582 6.601007 4.538297 46 H 5.804394 6.861038 8.438290 6.353420 4.009263 47 H 5.388518 6.968893 8.867541 7.527515 5.133026 48 H 6.710708 8.105468 9.918237 8.070875 5.680702 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966496 4.506686 0.000000 45 H 4.552394 7.169194 6.066695 1.778074 0.000000 46 H 3.522747 6.479694 6.126835 4.755435 4.377610 47 H 4.896010 6.910719 6.020191 4.915412 4.848549 48 H 3.518280 5.183667 4.622095 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722493 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923493824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000031 -0.000015 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 3.33D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1653 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000086 -0.000002952 -0.000001205 2 9 -0.000001081 -0.000001281 -0.000000229 3 9 0.000000983 0.000002898 0.000000964 4 8 0.000000362 0.000000950 0.000000214 5 7 -0.000002141 0.000000615 0.000000830 6 7 -0.000002022 0.000001582 0.000001363 7 7 -0.000002976 0.000002172 0.000001661 8 7 0.000000660 -0.000000919 -0.000000688 9 7 0.000001333 0.000001204 0.000000192 10 6 -0.000002568 0.000002104 0.000001602 11 6 -0.000002430 0.000001376 0.000001153 12 6 -0.000001404 -0.000000224 0.000000250 13 6 -0.000000004 -0.000000184 0.000000042 14 6 0.000000478 -0.000001087 -0.000000595 15 6 0.000001853 -0.000000965 -0.000000963 16 6 0.000000399 -0.000001450 -0.000000807 17 6 0.000000214 -0.000002605 -0.000001190 18 6 0.000000341 -0.000001538 -0.000000578 19 6 0.000001145 0.000000765 -0.000000002 20 6 0.000000621 -0.000000918 -0.000000580 21 6 0.000000210 -0.000001458 -0.000000608 22 6 0.000000308 -0.000000830 -0.000000410 23 6 0.000000910 0.000000236 -0.000000200 24 6 0.000001414 0.000000689 -0.000000199 25 6 0.000001240 0.000000161 -0.000000257 26 6 0.000000014 0.000000378 0.000000216 27 6 0.000000394 0.000001530 0.000000539 28 6 0.000000655 0.000001853 0.000000474 29 6 0.000000036 0.000001150 0.000000557 30 6 -0.000000499 0.000000131 0.000000125 31 6 -0.000000303 -0.000000321 -0.000000049 32 1 -0.000002818 0.000002929 0.000002030 33 1 -0.000002610 0.000000794 0.000001116 34 1 0.000000509 0.000000545 0.000000075 35 1 0.000000144 -0.000001766 -0.000000726 36 1 0.000000019 -0.000003267 -0.000001377 37 1 -0.000000254 -0.000002264 -0.000000863 38 1 0.000000056 -0.000001265 -0.000000562 39 1 0.000001826 0.000001543 0.000000139 40 1 0.000001525 0.000000541 -0.000000190 41 1 0.000000882 0.000002015 0.000000598 42 1 0.000000130 0.000001513 0.000000568 43 1 -0.000000806 -0.000000463 0.000000036 44 1 -0.000001801 -0.000000910 0.000000178 45 1 -0.000001513 -0.000000592 0.000000147 46 1 0.000002247 -0.000000190 -0.000000714 47 1 0.000002303 -0.000001619 -0.000001310 48 1 0.000001934 -0.000000604 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 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 0.000000237 RMS 0.000000055 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= -3.96D-11 DEPred=-3.64D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00131 0.00240 0.00329 0.00397 0.00557 Eigenvalues --- 0.00739 0.01008 0.01283 0.01352 0.01649 Eigenvalues --- 0.01756 0.01822 0.01919 0.02097 0.02106 Eigenvalues --- 0.02151 0.02160 0.02186 0.02194 0.02204 Eigenvalues --- 0.02208 0.02212 0.02221 0.02234 0.02240 Eigenvalues --- 0.02262 0.02267 0.02280 0.02287 0.02415 Eigenvalues --- 0.02495 0.02729 0.03002 0.03635 0.04434 Eigenvalues --- 0.04845 0.04968 0.05181 0.05439 0.05571 Eigenvalues --- 0.05664 0.05936 0.06720 0.06977 0.07761 Eigenvalues --- 0.07804 0.08521 0.08735 0.09466 0.13059 Eigenvalues --- 0.13931 0.15632 0.15882 0.15969 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16016 0.16040 0.16407 0.17400 0.17862 Eigenvalues --- 0.19041 0.20159 0.21739 0.22013 0.22304 Eigenvalues --- 0.22790 0.22980 0.23211 0.23609 0.24131 Eigenvalues --- 0.24461 0.24653 0.24842 0.24944 0.25057 Eigenvalues --- 0.25090 0.25307 0.25895 0.26421 0.27578 Eigenvalues --- 0.28797 0.29413 0.30211 0.30664 0.31257 Eigenvalues --- 0.33235 0.34109 0.34390 0.34552 0.34585 Eigenvalues --- 0.34668 0.34911 0.35052 0.35390 0.35480 Eigenvalues --- 0.35490 0.35500 0.35547 0.35587 0.35601 Eigenvalues --- 0.35743 0.35864 0.36094 0.36599 0.37964 Eigenvalues --- 0.39131 0.39529 0.40208 0.42442 0.42657 Eigenvalues --- 0.43051 0.44000 0.45640 0.45827 0.46442 Eigenvalues --- 0.46921 0.47004 0.47254 0.47646 0.48038 Eigenvalues --- 0.48186 0.49331 0.50211 0.50710 0.52456 Eigenvalues --- 0.53250 0.53802 0.54403 0.56546 0.60100 Eigenvalues --- 0.64826 0.68248 1.30353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.82819273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67845 0.32155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93811 0.00000 -0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 -0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 -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 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.528444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947531 6.664940 2 9 0 -2.011514 10.803117 2.889718 3 9 0 2.350456 9.529474 -0.057376 4 8 0 1.107035 8.410700 4.442230 5 7 0 1.134145 11.170725 5.057500 6 7 0 2.182694 10.901468 5.860913 7 7 0 2.701701 12.555649 4.412700 8 7 0 -0.483060 7.355938 6.490668 9 7 0 3.712667 4.224910 12.039344 10 6 0 3.095455 11.756088 5.439313 11 6 0 1.462181 12.153012 4.199056 12 6 0 -0.086764 10.392956 5.137917 13 6 0 -0.044990 9.172818 4.182699 14 6 0 -1.330233 8.307949 4.366115 15 6 0 -1.303544 7.079360 3.446972 16 6 0 -1.463241 7.860844 5.798749 17 6 0 -2.194685 7.255997 8.035841 18 6 0 -0.875992 7.013163 7.769677 19 6 0 2.938065 4.698222 11.320483 20 6 0 0.107477 6.424444 8.696821 21 6 0 -0.142969 6.372051 10.074305 22 6 0 0.779620 5.803837 10.938406 23 6 0 1.975758 5.285722 10.427662 24 6 0 2.242376 5.340163 9.055318 25 6 0 1.310153 5.907467 8.199271 26 6 0 0.061085 9.664469 2.744107 27 6 0 1.175305 9.353181 1.965823 28 6 0 1.265854 9.842495 0.671819 29 6 0 0.286648 10.641002 0.103420 30 6 0 -0.829849 10.957594 0.870871 31 6 0 -0.920230 10.467488 2.162840 32 1 0 4.075876 11.808876 5.890954 33 1 0 0.774525 12.537142 3.457943 34 1 0 0.973783 7.975274 5.303795 35 1 0 -2.195494 8.928227 4.118755 36 1 0 -2.751195 7.051516 8.938404 37 1 0 -1.057041 6.792649 10.479360 38 1 0 0.584432 5.766408 12.004044 39 1 0 3.171346 4.937364 8.667858 40 1 0 1.505776 5.947126 7.134003 41 1 0 1.965626 8.736385 2.373632 42 1 0 0.400014 11.002625 -0.911419 43 1 0 -1.629130 11.578394 0.483662 44 1 0 -0.935039 11.038169 4.903685 45 1 0 -0.171317 10.052933 6.171590 46 1 0 -0.415610 6.478937 3.655576 47 1 0 -2.191405 6.465169 3.611201 48 1 0 -1.283079 7.385986 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828256 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660518 4.226026 4.800438 0.000000 5 N 5.455247 3.837914 5.507729 2.827902 0.000000 6 N 5.987547 5.140919 6.077553 3.061638 1.348119 7 N 7.641764 5.254069 5.409500 4.441220 2.188838 8 N 2.555509 5.214024 7.458549 2.799468 4.384281 9 N 9.343828 12.639411 13.278730 9.056838 10.180338 10 C 7.260341 5.787029 5.977158 4.017413 2.082106 11 C 6.584009 3.950080 5.078306 3.766983 1.345147 12 C 4.072448 2.987857 5.803164 2.416293 1.449831 13 C 4.022167 2.863021 4.882991 1.405468 2.479369 14 C 2.842628 2.978213 5.882761 2.440620 3.840138 15 C 3.723298 3.831203 5.624521 2.928122 5.027464 16 C 1.734122 4.173731 7.184902 2.957838 4.272140 17 C 1.716959 6.252854 9.556525 5.014851 5.939421 18 C 2.539534 6.282289 8.832018 4.117937 5.355546 19 C 8.188716 11.525878 12.375054 8.027798 9.185444 20 C 3.984517 7.575311 9.555529 4.800612 6.068434 21 C 4.696666 8.645466 10.901259 6.118731 7.058798 22 C 6.071688 9.877479 11.715593 7.007370 7.969581 23 C 6.755366 10.156799 11.317502 6.807757 8.011255 24 C 6.293534 9.271141 10.030115 5.656658 7.155849 25 C 4.977566 7.949352 9.075979 4.519158 6.132177 26 C 5.240811 2.369259 3.620463 2.355752 2.961765 27 C 6.417430 3.621010 2.346358 2.650570 3.586590 28 C 7.575742 4.072224 1.343901 4.036243 4.584292 29 C 7.801843 3.615423 2.349607 4.946974 5.053886 30 C 6.868929 2.344342 3.607701 4.795080 4.629315 31 C 5.549066 1.353477 4.062833 3.679102 3.618570 32 H 8.065686 6.861143 6.599650 4.739243 3.123406 33 H 6.731918 3.330426 4.887443 4.255221 2.134246 34 H 4.165575 4.768276 5.749168 0.974498 3.208938 35 H 2.834421 2.249354 6.202196 3.358447 4.122686 36 H 2.452827 7.155993 10.634434 6.078561 6.864778 37 H 4.417733 8.636986 11.407193 6.614246 7.305164 38 H 6.771103 10.732115 12.757640 8.027853 8.818350 39 H 7.120633 9.729131 9.893991 5.846485 7.485964 40 H 4.918527 7.346151 8.078529 3.670672 5.633468 41 H 6.582500 4.511692 2.585901 2.263260 3.717595 42 H 8.834303 4.505986 2.589167 5.989951 6.016244 43 H 7.291821 2.556634 4.508647 5.761175 5.359279 44 H 4.094731 2.295671 6.138629 3.359553 2.079124 45 H 3.531260 3.836637 6.740428 2.705882 2.048142 46 H 4.207423 4.672470 5.544629 2.582437 5.136147 47 H 3.481110 4.401215 6.593704 3.918597 5.940818 48 H 4.619259 3.528229 4.881588 3.307310 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480359 6.441866 0.000000 9 N 9.224439 11.339708 7.628583 0.000000 10 C 1.319565 1.359512 5.768226 10.032946 0.000000 11 C 2.201651 1.320671 5.661039 11.374956 2.088868 12 C 2.435518 3.602599 3.348202 10.005507 3.474979 13 C 3.281343 4.363572 2.969793 10.016419 4.256143 14 C 4.615346 5.856759 2.477448 10.048905 5.712104 15 C 5.708720 6.853055 3.164455 10.350803 6.722529 16 C 4.747852 6.427213 1.301705 8.885667 6.006981 17 C 6.097640 8.073912 2.308075 7.753215 7.414739 18 C 5.302628 7.401914 1.381215 6.860045 6.610470 19 C 8.298058 10.464822 6.488041 1.157927 9.188384 20 C 5.691454 7.916778 2.466481 5.385890 6.925734 21 C 6.608858 8.853406 3.731776 4.830893 7.807586 22 C 7.330443 9.584686 4.877064 3.508254 8.428072 23 C 7.241175 9.463540 5.082470 2.596093 8.246391 24 C 6.413728 8.592330 4.250739 3.508555 7.413996 25 C 5.582947 7.776429 2.869321 4.832105 6.709027 26 C 3.968107 4.256287 4.434199 11.372084 4.565786 27 C 4.310887 4.309628 5.216644 11.585042 4.639619 28 C 5.374822 4.839117 6.565109 12.913744 5.453280 29 C 6.067252 5.297948 7.223643 13.977487 6.132256 30 C 5.829158 5.250731 6.683883 13.809355 6.075875 31 C 4.846877 4.747701 5.348172 12.568964 5.340551 32 H 2.099626 2.152036 6.400954 9.769912 1.080737 33 H 3.229959 2.150793 6.133826 12.303103 3.150014 34 H 3.214725 4.975901 1.978543 8.181341 4.337558 35 H 5.108555 6.101403 3.321219 10.943642 6.142867 36 H 6.973977 8.972824 3.350899 7.706300 8.280094 37 H 6.979136 9.173041 4.068958 5.637105 8.202501 38 H 8.164640 10.402169 5.836391 3.487596 9.234565 39 H 6.665352 8.738719 4.893296 3.488200 7.544817 40 H 5.159892 7.246262 2.520735 5.647900 6.256444 41 H 4.110454 4.391626 4.985146 10.808865 4.448990 42 H 7.003760 6.004656 8.298737 14.987774 6.940094 43 H 6.625938 5.928614 7.431468 14.701779 6.849215 44 H 3.264236 3.971107 4.035049 10.905930 4.128824 45 H 2.521488 4.196608 2.733638 9.136834 3.756163 46 H 5.583322 6.871484 2.968405 9.613058 6.584650 47 H 6.623798 7.853588 3.464570 10.531402 7.699786 48 H 6.029630 6.830790 4.169453 11.308848 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754997 2.547381 1.559965 0.000000 15 C 5.827247 3.914048 2.551043 1.534591 0.000000 16 C 5.435054 2.956853 2.518795 1.506663 2.483360 17 C 7.216255 4.762541 4.810622 3.914175 4.677932 18 C 6.680900 4.355690 4.268616 3.669746 4.344302 19 C 10.414742 8.933292 8.936922 8.922541 9.254904 20 C 7.408212 5.334099 5.287164 4.936559 5.475474 21 C 8.397295 6.367005 6.524179 6.143348 6.765262 22 C 9.284220 7.446899 7.594049 7.342823 7.879601 23 C 9.285416 7.636702 7.628400 7.536961 7.918396 24 C 8.402791 6.804530 6.607851 6.599993 6.859439 25 C 7.418333 5.607394 5.350867 5.237083 5.548792 26 C 3.205120 2.506567 1.523982 2.531170 3.006496 27 C 3.592865 3.568772 2.536965 3.623760 3.675426 28 C 4.221188 4.698788 3.806975 4.768891 4.683822 29 C 4.521314 5.054416 4.348111 5.121329 5.137445 30 C 4.214171 4.367914 3.843128 4.414491 4.679891 31 C 3.558517 3.090518 2.553830 3.112255 3.643533 32 H 3.132467 4.460882 5.181551 6.618734 7.568325 33 H 1.081515 2.856864 3.537734 4.810495 5.840025 34 H 4.348848 2.645271 1.931027 2.509663 3.071917 35 H 4.876912 2.762402 2.165313 1.092981 2.159902 36 H 8.138749 5.719101 5.868577 4.950109 5.679111 37 H 8.632624 6.514189 6.807157 6.304167 7.042546 38 H 10.123092 8.306572 8.554135 8.274257 8.860687 39 H 8.657772 7.269061 6.957049 7.080258 7.202114 40 H 6.865044 5.126982 4.638982 4.612769 4.771628 41 H 3.906272 3.820707 2.739667 3.875079 3.819066 42 H 5.344955 6.099436 5.431046 6.173119 6.106528 43 H 4.867293 5.044427 4.688195 5.085134 5.397084 44 H 2.736063 1.091209 2.188959 2.810562 4.234380 45 H 3.312029 1.091442 2.178589 2.765465 4.188988 46 H 6.001383 4.198216 2.769876 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774171 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939359 3.765106 2.455004 2.421152 25 C 4.155707 3.758874 2.487236 3.722142 1.400446 26 C 3.861019 6.236319 5.758809 10.319634 6.777515 27 C 4.886749 7.252595 6.585455 10.596491 7.417823 28 C 6.136799 8.537805 7.935502 11.943780 8.799180 29 C 6.574813 8.974328 8.560633 12.968005 9.573819 30 C 5.854488 8.179327 7.946960 12.750345 9.092498 31 C 4.506582 6.813959 6.585661 11.490574 7.752115 32 H 6.802741 8.040472 7.144891 9.018637 7.253495 33 H 5.688123 7.593672 7.199278 11.311460 8.078111 34 H 2.489410 4.245070 3.229225 7.127272 3.829906 35 H 2.120821 4.259098 4.328716 9.803635 5.703622 36 H 3.488735 1.079879 2.209928 6.601513 2.936595 37 H 4.818107 2.734906 2.724663 4.588571 2.160815 38 H 6.861874 5.068432 4.649420 2.673550 3.405616 39 H 6.185299 5.879609 4.636445 2.673579 3.405810 40 H 3.776279 4.027390 2.685766 4.597589 2.150691 41 H 4.924950 7.180553 6.337317 9.864003 6.984304 42 H 7.639952 10.041072 9.638746 13.993092 10.647234 43 H 6.488285 8.719998 8.631023 13.624710 9.850634 44 H 3.342982 5.069707 4.941464 9.816882 6.063100 45 H 2.571640 3.923302 3.505802 8.053092 4.429498 46 H 2.756881 4.791206 4.174108 8.553881 5.068604 47 H 2.695088 4.494759 4.395854 9.426908 5.581223 48 H 3.437677 5.711758 5.399172 10.229301 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038249 9.086655 9.048558 7.955441 6.740478 27 C 8.739134 9.657207 9.422720 8.216075 7.123693 28 C 10.121042 11.043096 10.790950 9.565963 8.494053 29 C 10.854817 11.875946 11.752535 10.585851 9.433807 30 C 10.305445 11.423959 11.461841 10.391307 9.153624 31 C 8.942483 10.082146 10.175692 9.154113 7.887134 32 H 8.053456 8.508970 8.218501 7.430961 6.914057 33 H 9.089906 10.064529 10.129316 9.234810 8.168212 34 H 5.155116 6.041661 5.872959 4.756791 3.573898 35 H 6.798196 8.069743 8.394611 7.545764 6.169697 36 H 2.924857 4.245393 5.261179 5.279976 4.283657 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326861 9.130268 8.762110 7.500390 6.509262 42 H 11.934118 12.945649 12.796120 11.610066 10.478247 43 H 11.013406 12.183975 12.307561 11.286158 10.016457 44 H 7.009661 8.170443 8.489859 7.733000 6.498144 45 H 5.364781 6.456131 6.741689 6.029262 4.846765 46 H 6.425406 7.411069 7.280354 6.125268 4.893874 47 H 6.780596 7.934247 8.075920 7.110729 5.798476 48 H 7.825684 8.926524 8.915929 7.805350 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533505 5.463552 6.245178 7.015534 7.070506 33 H 3.044801 3.539019 3.907047 3.884095 3.429567 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742965 4.022187 4.969726 5.021707 4.065964 36 H 7.287370 8.326582 9.605346 10.008489 9.167012 37 H 8.326565 9.166243 10.530207 11.147890 10.474800 38 H 10.060576 10.676139 12.062261 12.863716 12.365118 39 H 8.192074 8.270483 9.572243 10.686560 10.632297 40 H 5.931016 6.198428 7.549257 8.540951 8.353847 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969185 4.034990 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347481 3.694260 4.800380 5.516680 5.290042 47 H 4.007628 4.731027 5.656760 5.990230 5.435542 48 H 2.667864 3.178203 3.938775 4.281113 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376459 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966311 4.925192 0.000000 35 H 2.796645 7.125231 4.720377 3.515218 0.000000 36 H 7.805739 8.861622 8.518114 5.285752 5.201910 37 H 9.093275 8.518383 9.254952 5.684129 6.805444 38 H 11.009698 9.277472 10.904807 7.065693 8.938841 39 H 9.467762 7.466395 9.520746 5.037370 8.088529 40 H 7.143643 6.520023 7.581323 2.783175 5.628329 41 H 3.371841 5.124930 4.127978 3.185734 4.516323 42 H 3.388286 7.773949 4.646109 6.937071 6.028469 43 H 2.134547 7.863779 3.942474 6.556776 4.534099 44 H 2.799665 5.165071 2.694384 3.631118 2.580061 45 H 4.099122 4.604426 3.798657 2.526062 3.094575 46 H 4.288524 7.319742 6.177163 2.624131 3.062930 47 H 4.442093 8.545835 6.759371 3.894061 2.514812 48 H 3.111750 7.776600 5.647118 3.725547 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304716 0.000000 38 H 4.709146 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753667 4.298181 4.959722 2.479204 0.000000 41 H 8.257325 8.866648 10.172183 7.450074 5.536475 42 H 11.070700 12.230975 13.937760 11.671770 9.566065 43 H 9.655792 11.097054 13.091915 11.581404 9.260985 44 H 5.955736 7.009100 8.973035 8.261430 6.070471 45 H 4.829031 5.474563 7.277566 6.601045 4.538340 46 H 5.804402 6.861041 8.438288 6.353399 4.009240 47 H 5.388531 6.968905 8.867545 7.527488 5.132996 48 H 6.710715 8.105470 9.918235 8.070860 5.680687 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966495 4.506684 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522746 6.479694 6.126837 4.755437 4.377609 47 H 4.896009 6.910720 6.020193 4.915414 4.848546 48 H 3.518280 5.183667 4.622096 4.442300 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924840275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000005 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 3.77D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3111 1505. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000060 -0.000002940 -0.000001222 2 9 -0.000000926 -0.000001354 -0.000000311 3 9 0.000001078 0.000002880 0.000000869 4 8 0.000000494 0.000000860 0.000000178 5 7 -0.000002024 0.000000877 0.000001029 6 7 -0.000002058 0.000001222 0.000000934 7 7 -0.000002878 0.000002228 0.000001850 8 7 0.000000522 -0.000000833 -0.000000474 9 7 0.000001274 0.000001258 0.000000151 10 6 -0.000002648 0.000002354 0.000001681 11 6 -0.000002537 0.000000921 0.000001091 12 6 -0.000001376 -0.000000160 0.000000373 13 6 -0.000000172 -0.000000054 0.000000034 14 6 0.000000558 -0.000001047 -0.000000629 15 6 0.000001780 -0.000000804 -0.000000848 16 6 0.000000635 -0.000001661 -0.000000647 17 6 0.000000140 -0.000002702 -0.000001122 18 6 0.000000535 -0.000001462 -0.000000863 19 6 0.000001112 0.000000791 -0.000000035 20 6 0.000000597 -0.000000916 -0.000000579 21 6 0.000000165 -0.000001433 -0.000000634 22 6 0.000000326 -0.000000897 -0.000000469 23 6 0.000001048 0.000000158 -0.000000192 24 6 0.000001386 0.000000756 -0.000000049 25 6 0.000001213 0.000000176 -0.000000302 26 6 0.000000025 0.000000442 0.000000136 27 6 0.000000556 0.000001442 0.000000448 28 6 0.000000458 0.000001862 0.000000662 29 6 0.000000124 0.000001182 0.000000411 30 6 -0.000000420 0.000000094 0.000000229 31 6 -0.000000601 -0.000000186 0.000000023 32 1 -0.000002814 0.000002936 0.000001998 33 1 -0.000002591 0.000000836 0.000001018 34 1 0.000000465 0.000000533 0.000000123 35 1 0.000000126 -0.000001726 -0.000000767 36 1 0.000000001 -0.000003309 -0.000001366 37 1 -0.000000283 -0.000002310 -0.000000854 38 1 0.000000024 -0.000001307 -0.000000521 39 1 0.000001851 0.000001592 0.000000121 40 1 0.000001554 0.000000580 -0.000000183 41 1 0.000000847 0.000002025 0.000000589 42 1 0.000000118 0.000001507 0.000000593 43 1 -0.000000815 -0.000000453 0.000000043 44 1 -0.000001890 -0.000000930 0.000000149 45 1 -0.000001485 -0.000000567 0.000000195 46 1 0.000002308 -0.000000210 -0.000000703 47 1 0.000002305 -0.000001626 -0.000001323 48 1 0.000001952 -0.000000626 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 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 0.000000334 RMS 0.000000058 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -1.36D-11 DEPred=-1.53D-11 R= 8.93D-01 Trust test= 8.93D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00157 0.00208 0.00260 0.00369 0.00602 Eigenvalues --- 0.00733 0.01002 0.01260 0.01496 0.01651 Eigenvalues --- 0.01776 0.01854 0.01925 0.02091 0.02102 Eigenvalues --- 0.02150 0.02160 0.02186 0.02197 0.02203 Eigenvalues --- 0.02207 0.02212 0.02221 0.02234 0.02248 Eigenvalues --- 0.02266 0.02267 0.02285 0.02315 0.02413 Eigenvalues --- 0.02495 0.02789 0.02998 0.03638 0.04423 Eigenvalues --- 0.04853 0.05062 0.05124 0.05487 0.05578 Eigenvalues --- 0.05670 0.05960 0.06709 0.06968 0.07701 Eigenvalues --- 0.08061 0.08493 0.08764 0.09513 0.13074 Eigenvalues --- 0.14081 0.15583 0.15913 0.15969 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16022 0.16035 0.16432 0.17365 0.17931 Eigenvalues --- 0.18930 0.20059 0.21812 0.22009 0.22285 Eigenvalues --- 0.22742 0.22975 0.23222 0.23620 0.24116 Eigenvalues --- 0.24366 0.24676 0.24821 0.24982 0.25075 Eigenvalues --- 0.25120 0.25297 0.25893 0.26481 0.27310 Eigenvalues --- 0.28684 0.29385 0.30266 0.30632 0.31343 Eigenvalues --- 0.33267 0.34093 0.34343 0.34563 0.34593 Eigenvalues --- 0.34690 0.34888 0.35061 0.35400 0.35476 Eigenvalues --- 0.35489 0.35503 0.35548 0.35588 0.35602 Eigenvalues --- 0.35742 0.35872 0.36102 0.36497 0.38038 Eigenvalues --- 0.39015 0.39559 0.40229 0.42451 0.42662 Eigenvalues --- 0.43007 0.43932 0.45674 0.45831 0.46363 Eigenvalues --- 0.46884 0.47015 0.47286 0.47646 0.48057 Eigenvalues --- 0.48310 0.49487 0.50151 0.50385 0.52504 Eigenvalues --- 0.53154 0.53797 0.54443 0.56518 0.60092 Eigenvalues --- 0.64887 0.68244 1.30479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.12277891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48225 0.51775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 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0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.136288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947521 6.664938 2 9 0 -2.011512 10.803121 2.889721 3 9 0 2.350452 9.529470 -0.057378 4 8 0 1.107032 8.410697 4.442228 5 7 0 1.134151 11.170720 5.057499 6 7 0 2.182700 10.901461 5.860911 7 7 0 2.701710 12.555640 4.412697 8 7 0 -0.483061 7.355942 6.490669 9 7 0 3.712671 4.224923 12.039348 10 6 0 3.095462 11.756079 5.439310 11 6 0 1.462189 12.153005 4.199053 12 6 0 -0.086760 10.392955 5.137918 13 6 0 -0.044991 9.172817 4.182699 14 6 0 -1.330236 8.307952 4.366117 15 6 0 -1.303552 7.079364 3.446971 16 6 0 -1.463243 7.860845 5.798750 17 6 0 -2.194689 7.255987 8.035838 18 6 0 -0.875994 7.013161 7.769676 19 6 0 2.938069 4.698232 11.320485 20 6 0 0.107477 6.424445 8.696821 21 6 0 -0.142977 6.372037 10.074303 22 6 0 0.779613 5.803826 10.938405 23 6 0 1.975760 5.285729 10.427663 24 6 0 2.242385 5.340185 9.055322 25 6 0 1.310161 5.907485 8.199274 26 6 0 0.061084 9.664469 2.744107 27 6 0 1.175303 9.353179 1.965822 28 6 0 1.265851 9.842493 0.671819 29 6 0 0.286647 10.641002 0.103421 30 6 0 -0.829849 10.957597 0.870873 31 6 0 -0.920229 10.467490 2.162842 32 1 0 4.075884 11.808866 5.890951 33 1 0 0.774535 12.537136 3.457940 34 1 0 0.973781 7.975272 5.303795 35 1 0 -2.195496 8.928232 4.118759 36 1 0 -2.751201 7.051501 8.938400 37 1 0 -1.057056 6.792621 10.479357 38 1 0 0.584418 5.766386 12.004042 39 1 0 3.171363 4.937399 8.667864 40 1 0 1.505790 5.947155 7.134007 41 1 0 1.965622 8.736381 2.373630 42 1 0 0.400012 11.002626 -0.911418 43 1 0 -1.629129 11.578399 0.483665 44 1 0 -0.935034 11.038170 4.903687 45 1 0 -0.171313 10.052932 6.171591 46 1 0 -0.415619 6.478939 3.655572 47 1 0 -2.191414 6.465175 3.611201 48 1 0 -1.283089 7.385992 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828262 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660520 4.226026 4.800438 0.000000 5 N 5.455258 3.837914 5.507727 2.827901 0.000000 6 N 5.987558 5.140920 6.077553 3.061639 1.348119 7 N 7.641775 5.254069 5.409497 4.441219 2.188838 8 N 2.555509 5.214023 7.458549 2.799467 4.384277 9 N 9.343828 12.639408 13.278729 9.056836 10.180329 10 C 7.260351 5.787030 5.977157 4.017413 2.082106 11 C 6.584020 3.950081 5.078302 3.766981 1.345147 12 C 4.072458 2.987858 5.803164 2.416293 1.449831 13 C 4.022171 2.863021 4.882992 1.405468 2.479368 14 C 2.842628 2.978213 5.882761 2.440620 3.840138 15 C 3.723292 3.831201 5.624520 2.928122 5.027464 16 C 1.734122 4.173732 7.184902 2.957838 4.272141 17 C 1.716959 6.252858 9.556526 5.014853 5.939429 18 C 2.539534 6.282290 8.832019 4.117938 5.355548 19 C 8.188716 11.525876 12.375053 8.027796 9.185436 20 C 3.984517 7.575311 9.555529 4.800612 6.068432 21 C 4.696666 8.645470 10.901264 6.118736 7.058806 22 C 6.071688 9.877481 11.715597 7.007374 7.969586 23 C 6.755366 10.156797 11.317501 6.807756 8.011248 24 C 6.293534 9.271135 10.030110 5.656651 7.155831 25 C 4.977566 7.949347 9.075973 4.519151 6.132159 26 C 5.240814 2.369259 3.620463 2.355752 2.961764 27 C 6.417432 3.621010 2.346358 2.650570 3.586588 28 C 7.575744 4.072224 1.343901 4.036242 4.584291 29 C 7.801846 3.615423 2.349607 4.946974 5.053885 30 C 6.868933 2.344342 3.607701 4.795079 4.629315 31 C 5.549070 1.353477 4.062833 3.679102 3.618570 32 H 8.065696 6.861144 6.599650 4.739243 3.123406 33 H 6.731928 3.330426 4.887436 4.255219 2.134246 34 H 4.165577 4.768276 5.749168 0.974498 3.208936 35 H 2.834421 2.249353 6.202197 3.358447 4.122685 36 H 2.452827 7.155998 10.634435 6.078564 6.864789 37 H 4.417732 8.636994 11.407201 6.614255 7.305182 38 H 6.771103 10.732120 12.757646 8.027859 8.818361 39 H 7.120634 9.729122 9.893981 5.846473 7.485937 40 H 4.918529 7.346141 8.078519 3.670657 5.633439 41 H 6.582501 4.511692 2.585901 2.263260 3.717594 42 H 8.834305 4.505986 2.589167 5.989950 6.016244 43 H 7.291825 2.556634 4.508647 5.761175 5.359279 44 H 4.094742 2.295672 6.138629 3.359553 2.079124 45 H 3.531272 3.836638 6.740428 2.705883 2.048142 46 H 4.207418 4.672468 5.544627 2.582437 5.136146 47 H 3.481101 4.401213 6.593704 3.918598 5.940818 48 H 4.619254 3.528226 4.881589 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480356 6.441863 0.000000 9 N 9.224428 11.339696 7.628583 0.000000 10 C 1.319565 1.359512 5.768222 10.032933 0.000000 11 C 2.201651 1.320671 5.661035 11.374945 2.088868 12 C 2.435518 3.602599 3.348199 10.005500 3.474979 13 C 3.281343 4.363572 2.969792 10.016417 4.256143 14 C 4.615346 5.856758 2.477449 10.048906 5.712104 15 C 5.708720 6.853054 3.164459 10.350810 6.722529 16 C 4.747854 6.427214 1.301705 8.885667 6.006983 17 C 6.097649 8.073921 2.308075 7.753215 7.414747 18 C 5.302629 7.401916 1.381215 6.860045 6.610472 19 C 8.298047 10.464811 6.488041 1.157927 9.188373 20 C 5.691452 7.916775 2.466481 5.385890 6.925732 21 C 6.608868 8.853416 3.731777 4.830893 7.807596 22 C 7.330449 9.584691 4.877065 3.508254 8.428079 23 C 7.241167 9.463531 5.082470 2.596093 8.246382 24 C 6.413706 8.592307 4.250738 3.508555 7.413972 25 C 5.582926 7.776409 2.869321 4.832105 6.709005 26 C 3.968106 4.256286 4.434198 11.372082 4.565786 27 C 4.310887 4.309626 5.216643 11.585041 4.639618 28 C 5.374821 4.839115 6.565109 12.913742 5.453280 29 C 6.067252 5.297946 7.223643 13.977485 6.132255 30 C 5.829158 5.250731 6.683883 13.809353 6.075875 31 C 4.846877 4.747701 5.348172 12.568961 5.340551 32 H 2.099626 2.152036 6.400951 9.769897 1.080737 33 H 3.229959 2.150793 6.133822 12.303094 3.150014 34 H 3.214724 4.975899 1.978542 8.181339 4.337556 35 H 5.108554 6.101402 3.321218 10.943642 6.142866 36 H 6.973988 8.972835 3.350899 7.706300 8.280106 37 H 6.979157 9.173063 4.068959 5.637105 8.202524 38 H 8.164653 10.402183 5.836392 3.487596 9.234579 39 H 6.665319 8.738685 4.893295 3.488200 7.544780 40 H 5.159858 7.246229 2.520733 5.647900 6.256409 41 H 4.110453 4.391624 4.985145 10.808864 4.448989 42 H 7.003760 6.004654 8.298736 14.987772 6.940093 43 H 6.625938 5.928614 7.431468 14.701777 6.849215 44 H 3.264235 3.971108 4.035046 10.905923 4.128824 45 H 2.521487 4.196608 2.733634 9.136826 3.756163 46 H 5.583322 6.871483 2.968410 9.613067 6.584650 47 H 6.623798 7.853587 3.464574 10.531410 7.699786 48 H 6.029631 6.830789 4.169456 11.308855 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550136 0.000000 14 C 4.754996 2.547380 1.559965 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435055 2.956854 2.518796 1.506663 2.483360 17 C 7.216264 4.762549 4.810625 3.914175 4.677929 18 C 6.680902 4.355692 4.268616 3.669746 4.344303 19 C 10.414733 8.933286 8.936920 8.922541 9.254910 20 C 7.408210 5.334097 5.287163 4.936559 5.475477 21 C 8.397304 6.367012 6.524183 6.143350 6.765263 22 C 9.284226 7.446902 7.594052 7.342825 7.879603 23 C 9.285409 7.636697 7.628398 7.536961 7.918401 24 C 8.402772 6.804517 6.607845 6.599993 6.859447 25 C 7.418315 5.607381 5.350860 5.237082 5.548800 26 C 3.205117 2.506567 1.523982 2.531171 3.006496 27 C 3.592861 3.568771 2.536965 3.623760 3.675426 28 C 4.221184 4.698788 3.806975 4.768891 4.683822 29 C 4.521311 5.054416 4.348111 5.121329 5.137444 30 C 4.214169 4.367914 3.843128 4.414492 4.679889 31 C 3.558515 3.090518 2.553830 3.112255 3.643532 32 H 3.132467 4.460882 5.181552 6.618735 7.568326 33 H 1.081515 2.856864 3.537731 4.810494 5.840021 34 H 4.348845 2.645270 1.931027 2.509664 3.071920 35 H 4.876911 2.762402 2.165313 1.092981 2.159902 36 H 8.138760 5.719110 5.868581 4.950109 5.679107 37 H 8.632643 6.514204 6.807166 6.304170 7.042544 38 H 10.123104 8.306580 8.554141 8.274259 8.860688 39 H 8.657743 7.269042 6.957039 7.080257 7.202124 40 H 6.865015 5.126961 4.638969 4.612768 4.771639 41 H 3.906268 3.820706 2.739667 3.875079 3.819066 42 H 5.344952 6.099436 5.431046 6.173120 6.106527 43 H 4.867292 5.044428 4.688195 5.085134 5.397082 44 H 2.736064 1.091209 2.188959 2.810562 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001380 4.198216 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722142 1.400446 26 C 3.861020 6.236322 5.758810 10.319632 6.777515 27 C 4.886750 7.252596 6.585456 10.596490 7.417822 28 C 6.136800 8.537806 7.935503 11.943778 8.799179 29 C 6.574813 8.974330 8.560634 12.968003 9.573818 30 C 5.854488 8.179329 7.946961 12.750343 9.092498 31 C 4.506583 6.813962 6.585662 11.490572 7.752115 32 H 6.802742 8.040480 7.144892 9.018624 7.253492 33 H 5.688123 7.593680 7.199280 11.311451 8.078109 34 H 2.489410 4.245072 3.229226 7.127270 3.829906 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818109 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185298 5.879610 4.636445 2.673580 3.405810 40 H 3.776279 4.027392 2.685766 4.597589 2.150692 41 H 4.924950 7.180554 6.337317 9.864001 6.984304 42 H 7.639952 10.041074 9.638746 13.993091 10.647234 43 H 6.488286 8.720001 8.631024 13.624708 9.850633 44 H 3.342984 5.069715 4.941466 9.816875 6.063098 45 H 2.571642 3.923311 3.505804 8.053085 4.429496 46 H 2.756881 4.791203 4.174110 8.553890 5.068609 47 H 2.695087 4.494753 4.395854 9.426916 5.581226 48 H 3.437677 5.711755 5.399174 10.229308 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086658 9.048556 7.955434 6.740472 27 C 8.739138 9.657210 9.422719 8.216069 7.123687 28 C 10.121047 11.043099 10.790949 9.565957 8.494047 29 C 10.854821 11.875949 11.752533 10.585845 9.433801 30 C 10.305449 11.423962 11.461839 10.391302 9.153618 31 C 8.942487 10.082149 10.175690 9.154107 7.887129 32 H 8.053467 8.508977 8.218490 7.430935 6.914034 33 H 9.089915 10.064534 10.129309 9.234792 8.168196 34 H 5.155120 6.041664 5.872958 4.756785 3.573891 35 H 6.798197 8.069743 8.394610 7.545762 6.169696 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326865 9.130272 8.762109 7.500384 6.509256 42 H 11.934122 12.945653 12.796119 11.610060 10.478242 43 H 11.013410 12.183977 12.307559 11.286152 10.016452 44 H 7.009667 8.170446 8.489854 7.732988 6.498132 45 H 5.364788 6.456135 6.741683 6.029248 4.846751 46 H 6.425409 7.411073 7.280361 6.125279 4.893884 47 H 6.780594 7.934248 8.075926 7.110740 5.798487 48 H 7.825686 8.926527 8.915935 7.805358 6.523531 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533505 5.463552 6.245178 7.015535 7.070506 33 H 3.044797 3.539013 3.907040 3.884090 3.429564 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065965 36 H 7.287373 8.326583 9.605348 10.008491 9.167015 37 H 8.326574 9.166251 10.530215 11.147898 10.474808 38 H 10.060582 10.676145 12.062267 12.863722 12.365123 39 H 8.192064 8.270473 9.572234 10.686551 10.632287 40 H 5.931005 6.198416 7.549246 8.540941 8.353837 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969185 4.034990 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347479 3.694258 4.800377 5.516677 5.290039 47 H 4.007628 4.731028 5.656760 5.990229 5.435542 48 H 2.667864 3.178204 3.938775 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376459 0.000000 33 H 2.972026 4.165193 0.000000 34 H 4.434412 4.966310 4.925189 0.000000 35 H 2.796646 7.125230 4.720376 3.515218 0.000000 36 H 7.805743 8.861633 8.518125 5.285754 5.201910 37 H 9.093284 8.518407 9.254971 5.684137 6.805446 38 H 11.009703 9.277487 10.904818 7.065698 8.938841 39 H 9.467753 7.466355 9.520719 5.037360 8.088527 40 H 7.143633 6.519986 7.581297 2.783158 5.628327 41 H 3.371841 5.124930 4.127973 3.185734 4.516324 42 H 3.388286 7.773949 4.646104 6.937071 6.028470 43 H 2.134547 7.863779 3.942472 6.556776 4.534099 44 H 2.799665 5.165071 2.694385 3.631117 2.580060 45 H 4.099123 4.604426 3.798658 2.526061 3.094574 46 H 4.288522 7.319743 6.177158 2.624135 3.062930 47 H 4.442092 8.545836 6.759368 3.894063 2.514813 48 H 3.111748 7.776602 5.647113 3.725550 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304711 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257327 8.866656 10.172189 7.450064 5.536463 42 H 11.070702 12.230983 13.937766 11.671761 9.566055 43 H 9.655796 11.097062 13.091920 11.581395 9.260976 44 H 5.955745 7.009114 8.973042 8.261412 6.070452 45 H 4.829042 5.474579 7.277574 6.601025 4.538318 46 H 5.804398 6.861041 8.438291 6.353412 4.009254 47 H 5.388523 6.968898 8.867543 7.527503 5.133013 48 H 6.710711 8.105469 9.918237 8.070870 5.680697 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966495 4.506685 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522745 6.479691 6.126834 4.755436 4.377610 47 H 4.896010 6.910719 6.020191 4.915414 4.848547 48 H 3.518282 5.183666 4.622093 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925432236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000001 -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 3.77D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3529 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 2232. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000060 -0.000002955 -0.000001242 2 9 -0.000000956 -0.000001322 -0.000000277 3 9 0.000001065 0.000002892 0.000000883 4 8 0.000000462 0.000000826 0.000000242 5 7 -0.000001949 0.000000723 0.000000857 6 7 -0.000002068 0.000001396 0.000001174 7 7 -0.000002885 0.000002134 0.000001726 8 7 0.000000585 -0.000000863 -0.000000563 9 7 0.000001304 0.000001232 0.000000173 10 6 -0.000002631 0.000002280 0.000001644 11 6 -0.000002572 0.000001226 0.000001250 12 6 -0.000001421 -0.000000272 0.000000284 13 6 -0.000000153 -0.000000029 0.000000015 14 6 0.000000553 -0.000001084 -0.000000602 15 6 0.000001811 -0.000000837 -0.000000858 16 6 0.000000468 -0.000001566 -0.000000750 17 6 0.000000144 -0.000002625 -0.000001126 18 6 0.000000436 -0.000001521 -0.000000737 19 6 0.000000970 0.000000874 -0.000000159 20 6 0.000000617 -0.000000915 -0.000000574 21 6 0.000000200 -0.000001420 -0.000000594 22 6 0.000000486 -0.000000920 -0.000000501 23 6 0.000001036 0.000000154 -0.000000133 24 6 0.000001350 0.000000700 0.000000043 25 6 0.000001252 0.000000122 -0.000000287 26 6 -0.000000020 0.000000404 0.000000133 27 6 0.000000516 0.000001466 0.000000471 28 6 0.000000491 0.000001854 0.000000654 29 6 0.000000102 0.000001195 0.000000428 30 6 -0.000000430 0.000000099 0.000000194 31 6 -0.000000519 -0.000000270 0.000000023 32 1 -0.000002812 0.000002935 0.000001996 33 1 -0.000002580 0.000000827 0.000001050 34 1 0.000000488 0.000000557 0.000000087 35 1 0.000000129 -0.000001747 -0.000000756 36 1 0.000000028 -0.000003297 -0.000001363 37 1 -0.000000278 -0.000002251 -0.000000857 38 1 0.000000039 -0.000001261 -0.000000553 39 1 0.000001810 0.000001557 0.000000113 40 1 0.000001523 0.000000549 -0.000000209 41 1 0.000000854 0.000002033 0.000000590 42 1 0.000000120 0.000001507 0.000000592 43 1 -0.000000816 -0.000000457 0.000000039 44 1 -0.000001876 -0.000000913 0.000000150 45 1 -0.000001474 -0.000000562 0.000000185 46 1 0.000002285 -0.000000205 -0.000000714 47 1 0.000002302 -0.000001627 -0.000001324 48 1 0.000001953 -0.000000625 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 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 0.000000221 RMS 0.000000036 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= 4.82D-11 DEPred=-1.14D-11 R=-4.24D+00 Trust test=-4.24D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00136 0.00235 0.00342 0.00394 0.00524 Eigenvalues --- 0.00727 0.01007 0.01267 0.01349 0.01649 Eigenvalues --- 0.01758 0.01825 0.01919 0.02096 0.02103 Eigenvalues --- 0.02151 0.02159 0.02190 0.02195 0.02204 Eigenvalues --- 0.02207 0.02212 0.02220 0.02234 0.02243 Eigenvalues --- 0.02264 0.02267 0.02282 0.02288 0.02425 Eigenvalues --- 0.02492 0.02751 0.03028 0.03655 0.04447 Eigenvalues --- 0.04830 0.04967 0.05163 0.05469 0.05569 Eigenvalues --- 0.05665 0.05936 0.06715 0.06948 0.07784 Eigenvalues --- 0.07811 0.08533 0.08742 0.09490 0.13076 Eigenvalues --- 0.13979 0.15599 0.15896 0.15964 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16015 0.16040 0.16427 0.17434 0.17942 Eigenvalues --- 0.19060 0.19998 0.21740 0.22012 0.22248 Eigenvalues --- 0.22763 0.23004 0.23118 0.23620 0.24111 Eigenvalues --- 0.24492 0.24664 0.24847 0.24962 0.25095 Eigenvalues --- 0.25124 0.25274 0.25904 0.26433 0.27409 Eigenvalues --- 0.28779 0.29427 0.30309 0.30598 0.31267 Eigenvalues --- 0.33230 0.34100 0.34343 0.34563 0.34576 Eigenvalues --- 0.34662 0.34893 0.35082 0.35394 0.35483 Eigenvalues --- 0.35488 0.35503 0.35547 0.35592 0.35598 Eigenvalues --- 0.35742 0.35874 0.36102 0.36579 0.37956 Eigenvalues --- 0.39167 0.39467 0.40270 0.42472 0.42655 Eigenvalues --- 0.43078 0.43949 0.45672 0.45832 0.46396 Eigenvalues --- 0.46900 0.46988 0.47258 0.47647 0.48030 Eigenvalues --- 0.48316 0.49545 0.50066 0.50490 0.52342 Eigenvalues --- 0.53206 0.53795 0.54469 0.56651 0.60078 Eigenvalues --- 0.64873 0.68008 1.30343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.89633007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36195896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25557 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13705 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2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11259 D5 1.23695 -0.00000 0.00000 0.00000 0.00000 1.23696 D6 -0.88286 0.00000 0.00000 0.00000 0.00000 -0.88285 D7 -2.98104 -0.00000 0.00000 0.00000 0.00000 -2.98104 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 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-0.00000 -0.00000 3.14121 D30 0.94803 0.00000 0.00000 0.00000 0.00000 0.94804 D31 3.07504 -0.00000 0.00000 0.00000 0.00000 3.07505 D32 -1.09252 0.00000 0.00000 0.00000 0.00000 -1.09252 D33 3.06866 0.00000 0.00000 0.00000 0.00000 3.06866 D34 -1.08751 0.00000 0.00000 0.00000 0.00000 -1.08751 D35 1.02810 0.00000 0.00000 0.00000 0.00000 1.02811 D36 -1.10938 0.00000 0.00000 0.00000 0.00000 -1.10937 D37 1.01763 -0.00000 0.00000 0.00000 0.00000 1.01764 D38 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D39 -1.00986 -0.00000 0.00000 0.00000 0.00000 -1.00985 D40 1.11321 0.00000 0.00000 0.00000 0.00000 1.11321 D41 -3.10521 -0.00000 0.00000 0.00000 0.00000 -3.10520 D42 -3.12551 0.00000 0.00000 0.00000 0.00000 -3.12551 D43 -1.00245 0.00000 0.00000 0.00000 0.00000 -1.00244 D44 1.06232 -0.00000 0.00000 0.00000 0.00000 1.06233 D45 1.05328 0.00000 0.00000 0.00000 0.00000 1.05328 D46 -3.10685 0.00000 0.00000 0.00000 0.00000 -3.10684 D47 -1.04208 -0.00000 0.00000 0.00000 0.00000 -1.04207 D48 -0.02086 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0.00000 -3.14152 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11652 0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13871 0.00000 0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.264672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947532 6.664938 2 9 0 -2.011515 10.803112 2.889719 3 9 0 2.350461 9.529487 -0.057374 4 8 0 1.107037 8.410699 4.442228 5 7 0 1.134141 11.170725 5.057500 6 7 0 2.182694 10.901469 5.860907 7 7 0 2.701686 12.555663 4.412704 8 7 0 -0.483058 7.355932 6.490665 9 7 0 3.712662 4.224905 12.039347 10 6 0 3.095448 11.756097 5.439310 11 6 0 1.462168 12.153019 4.199061 12 6 0 -0.086765 10.392951 5.137918 13 6 0 -0.044988 9.172815 4.182698 14 6 0 -1.330230 8.307943 4.366112 15 6 0 -1.303535 7.079354 3.446969 16 6 0 -1.463239 7.860839 5.798746 17 6 0 -2.194683 7.256000 8.035840 18 6 0 -0.875991 7.013161 7.769675 19 6 0 2.938061 4.698218 11.320485 20 6 0 0.107478 6.424442 8.696821 21 6 0 -0.142956 6.372079 10.074308 22 6 0 0.779632 5.803864 10.938409 23 6 0 1.975756 5.285719 10.427662 24 6 0 2.242360 5.340129 9.055315 25 6 0 1.310138 5.907434 8.199267 26 6 0 0.061087 9.664469 2.744108 27 6 0 1.175309 9.353186 1.965824 28 6 0 1.265857 9.842503 0.671821 29 6 0 0.286650 10.641009 0.103423 30 6 0 -0.829849 10.957596 0.870874 31 6 0 -0.920229 10.467487 2.162842 32 1 0 4.075871 11.808889 5.890948 33 1 0 0.774508 12.537150 3.457952 34 1 0 0.973786 7.975271 5.303793 35 1 0 -2.195492 8.928218 4.118750 36 1 0 -2.751193 7.051521 8.938404 37 1 0 -1.057016 6.792702 10.479364 38 1 0 0.584454 5.766459 12.004051 39 1 0 3.171319 4.937306 8.667853 40 1 0 1.505751 5.947070 7.133996 41 1 0 1.965631 8.736392 2.373632 42 1 0 0.400015 11.002635 -0.911415 43 1 0 -1.629131 11.578395 0.483665 44 1 0 -0.935043 11.038161 4.903688 45 1 0 -0.171315 10.052927 6.171591 46 1 0 -0.415601 6.478932 3.655576 47 1 0 -2.191396 6.465162 3.611195 48 1 0 -1.283067 7.385980 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828249 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660517 4.226025 4.800439 0.000000 5 N 5.455240 3.837911 5.507724 2.827903 0.000000 6 N 5.987545 5.140916 6.077543 3.061637 1.348119 7 N 7.641757 5.254063 5.409501 4.441228 2.188838 8 N 2.555509 5.214023 7.458552 2.799470 4.384284 9 N 9.343827 12.639410 13.278737 9.056840 10.180343 10 C 7.260337 5.787025 5.977151 4.017417 2.082106 11 C 6.584000 3.950076 5.078309 3.766990 1.345147 12 C 4.072440 2.987857 5.803163 2.416293 1.449831 13 C 4.022164 2.863021 4.882992 1.405468 2.479368 14 C 2.842628 2.978213 5.882762 2.440620 3.840138 15 C 3.723303 3.831205 5.624524 2.928119 5.027464 16 C 1.734122 4.173729 7.184904 2.957838 4.272140 17 C 1.716959 6.252848 9.556526 5.014851 5.939415 18 C 2.539533 6.282285 8.832021 4.117938 5.355545 19 C 8.188715 11.525877 12.375060 8.027800 9.185448 20 C 3.984517 7.575309 9.555533 4.800614 6.068435 21 C 4.696667 8.645454 10.901254 6.118723 7.058778 22 C 6.071688 9.877469 11.715589 7.007364 7.969565 23 C 6.755365 10.156797 11.317507 6.807760 8.011258 24 C 6.293532 9.271149 10.030131 5.656671 7.155874 25 C 4.977564 7.949361 9.075994 4.519173 6.132203 26 C 5.240808 2.369259 3.620463 2.355752 2.961762 27 C 6.417429 3.621010 2.346358 2.650570 3.586586 28 C 7.575741 4.072224 1.343901 4.036243 4.584288 29 C 7.801841 3.615423 2.349607 4.946974 5.053881 30 C 6.868925 2.344342 3.607701 4.795080 4.629311 31 C 5.549061 1.353477 4.062833 3.679102 3.618567 32 H 8.065685 6.861138 6.599640 4.739246 3.123406 33 H 6.731905 3.330420 4.887452 4.255229 2.134246 34 H 4.165575 4.768276 5.749168 0.974498 3.208941 35 H 2.834420 2.249353 6.202195 3.358447 4.122686 36 H 2.452828 7.155987 10.634436 6.078561 6.864771 37 H 4.417734 8.636965 11.407180 6.614231 7.305126 38 H 6.771105 10.732099 12.757630 8.027842 8.818323 39 H 7.120631 9.729145 9.894015 5.846505 7.486004 40 H 4.918524 7.346168 8.078555 3.670702 5.633516 41 H 6.582500 4.511692 2.585901 2.263261 3.717593 42 H 8.834300 4.505986 2.589167 5.989951 6.016240 43 H 7.291816 2.556634 4.508647 5.761175 5.359275 44 H 4.094719 2.295672 6.138629 3.359553 2.079123 45 H 3.531254 3.836639 6.740427 2.705882 2.048143 46 H 4.207427 4.672473 5.544636 2.582436 5.136148 47 H 3.481119 4.401215 6.593706 3.918596 5.940818 48 H 4.619264 3.528233 4.881589 3.307305 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480365 6.441873 0.000000 9 N 9.224447 11.339722 7.628583 0.000000 10 C 1.319565 1.359512 5.768233 10.032960 0.000000 11 C 2.201651 1.320671 5.661043 11.374964 2.088868 12 C 2.435518 3.602599 3.348202 10.005506 3.474980 13 C 3.281341 4.363575 2.969794 10.016420 4.256144 14 C 4.615347 5.856761 2.477448 10.048905 5.712105 15 C 5.708718 6.853058 3.164453 10.350801 6.722530 16 C 4.747855 6.427215 1.301705 8.885666 6.006984 17 C 6.097640 8.073907 2.308075 7.753214 7.414737 18 C 5.302630 7.401916 1.381215 6.860044 6.610474 19 C 8.298066 10.464834 6.488040 1.157927 9.188398 20 C 5.691459 7.916783 2.466481 5.385889 6.925741 21 C 6.608841 8.853387 3.731774 4.830893 7.807568 22 C 7.330429 9.584671 4.877062 3.508253 8.428059 23 C 7.241183 9.463551 5.082470 2.596093 8.246403 24 C 6.413759 8.592366 4.250741 3.508555 7.414034 25 C 5.582980 7.776465 2.869324 4.832105 6.709065 26 C 3.968101 4.256287 4.434200 11.372086 4.565783 27 C 4.310879 4.309630 5.216646 11.585046 4.639614 28 C 5.374812 4.839116 6.565111 12.913748 5.453273 29 C 6.067243 5.297943 7.223645 13.977490 6.132247 30 C 5.829151 5.250726 6.683884 13.809357 6.075868 31 C 4.846871 4.747698 5.348172 12.568964 5.340545 32 H 2.099626 2.152036 6.400962 9.769930 1.080737 33 H 3.229959 2.150793 6.133828 12.303109 3.150014 34 H 3.214727 4.975909 1.978545 8.181343 4.337564 35 H 5.108556 6.101403 3.321219 10.943642 6.142868 36 H 6.973975 8.972816 3.350899 7.706297 8.280091 37 H 6.979100 9.173000 4.068953 5.637105 8.202463 38 H 8.164614 10.402139 5.836388 3.487595 9.234537 39 H 6.665401 8.738776 4.893299 3.488200 7.544876 40 H 5.159949 7.246322 2.520740 5.647900 6.256508 41 H 4.110445 4.391631 4.985149 10.808870 4.448987 42 H 7.003751 6.004651 8.298738 14.987778 6.940084 43 H 6.625931 5.928607 7.431468 14.701780 6.849207 44 H 3.264236 3.971105 4.035047 10.905928 4.128823 45 H 2.521489 4.196607 2.733638 9.136831 3.756164 46 H 5.583319 6.871491 2.968401 9.613054 6.584652 47 H 6.623798 7.853590 3.464569 10.531401 7.699787 48 H 6.029625 6.830791 4.169451 11.308844 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550136 0.000000 14 C 4.754998 2.547381 1.559965 0.000000 15 C 5.827250 3.914047 2.551043 1.534591 0.000000 16 C 5.435054 2.956851 2.518795 1.506663 2.483361 17 C 7.216248 4.762534 4.810620 3.914175 4.677936 18 C 6.680899 4.355686 4.268614 3.669746 4.344303 19 C 10.414750 8.933291 8.936923 8.922540 9.254901 20 C 7.408214 5.334096 5.287164 4.936559 5.475473 21 C 8.397275 6.366986 6.524169 6.143345 6.765265 22 C 9.284204 7.446882 7.594041 7.342821 7.879603 23 C 9.285422 7.636701 7.628401 7.536960 7.918394 24 C 8.402820 6.804545 6.607862 6.599996 6.859433 25 C 7.418362 5.607411 5.350879 5.237085 5.548786 26 C 3.205121 2.506567 1.523982 2.531171 3.006498 27 C 3.592868 3.568771 2.536965 3.623761 3.675428 28 C 4.221189 4.698787 3.806975 4.768892 4.683825 29 C 4.521313 5.054415 4.348111 5.121330 5.137448 30 C 4.214168 4.367914 3.843128 4.414492 4.679894 31 C 3.558514 3.090518 2.553829 3.112255 3.643536 32 H 3.132467 4.460882 5.181552 6.618736 7.568325 33 H 1.081515 2.856863 3.537737 4.810496 5.840028 34 H 4.348854 2.645271 1.931027 2.509663 3.071914 35 H 4.876912 2.762404 2.165313 1.092981 2.159902 36 H 8.138739 5.719093 5.868575 4.950110 5.679115 37 H 8.632584 6.514156 6.807139 6.304161 7.042551 38 H 10.123063 8.306548 8.554122 8.274253 8.860691 39 H 8.657818 7.269086 6.957067 7.080262 7.202105 40 H 6.865096 5.127016 4.639006 4.612775 4.771617 41 H 3.906278 3.820706 2.739667 3.875080 3.819067 42 H 5.344953 6.099435 5.431046 6.173120 6.106532 43 H 4.867287 5.044427 4.688195 5.085134 5.397087 44 H 2.736061 1.091209 2.188959 2.810561 4.234380 45 H 3.312028 1.091442 2.178589 2.765467 4.188989 46 H 6.001388 4.198216 2.769877 2.164876 1.091994 47 H 6.785709 4.710402 3.502152 2.169643 1.092016 48 H 5.788086 4.239789 2.812104 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024277 2.501931 3.721214 1.401046 22 C 5.973086 4.402290 3.774171 2.455046 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939356 3.765105 2.455004 2.421152 25 C 4.155709 3.758871 2.487236 3.722141 1.400446 26 C 3.861019 6.236317 5.758809 10.319636 6.777516 27 C 4.886750 7.252595 6.585456 10.596495 7.417825 28 C 6.136800 8.537804 7.935503 11.943784 8.799182 29 C 6.574813 8.974327 8.560633 12.968008 9.573820 30 C 5.854487 8.179323 7.946959 12.750346 9.092498 31 C 4.506581 6.813955 6.585659 11.490574 7.752114 32 H 6.802745 8.040473 7.144897 9.018654 7.253505 33 H 5.688120 7.593661 7.199274 11.311465 8.078111 34 H 2.489411 4.245071 3.229226 7.127274 3.829908 35 H 2.120821 4.259098 4.328716 9.803635 5.703622 36 H 3.488735 1.079879 2.209928 6.601511 2.936594 37 H 4.818103 2.734912 2.724663 4.588572 2.160815 38 H 6.861871 5.068435 4.649420 2.673550 3.405616 39 H 6.185301 5.879605 4.636445 2.673579 3.405809 40 H 3.776282 4.027385 2.685765 4.597590 2.150691 41 H 4.924951 7.180555 6.337319 9.864007 6.984308 42 H 7.639952 10.041071 9.638746 13.993096 10.647235 43 H 6.488284 8.719994 8.631020 13.624710 9.850632 44 H 3.342978 5.069696 4.941457 9.816879 6.063094 45 H 2.571640 3.923295 3.505797 8.053089 4.429494 46 H 2.756880 4.791208 4.174107 8.553877 5.068602 47 H 2.695090 4.494766 4.395857 9.426907 5.581225 48 H 3.437677 5.711762 5.399173 10.229298 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038240 9.086647 9.048559 7.955452 6.740490 27 C 8.739127 9.657201 9.422723 8.216089 7.123707 28 C 10.121035 11.043091 10.790953 9.565976 8.494067 29 C 10.854809 11.875939 11.752537 10.585863 9.433820 30 C 10.305435 11.423951 11.461842 10.391318 9.153635 31 C 8.942473 10.082137 10.175692 9.154123 7.887145 32 H 8.053440 8.508959 8.218516 7.431005 6.914100 33 H 9.089885 10.064512 10.129319 9.234835 8.168237 34 H 5.155109 6.041656 5.872961 4.756803 3.573913 35 H 6.798193 8.069741 8.394611 7.545767 6.169701 36 H 2.924862 4.245396 5.261177 5.279971 4.283651 37 H 1.084666 2.135837 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326855 9.130264 8.762115 7.500405 6.509278 42 H 11.934110 12.945643 12.796123 11.610078 10.478260 43 H 11.013395 12.183966 12.307561 11.286168 10.016467 44 H 7.009639 8.170425 8.489855 7.733012 6.498157 45 H 5.364759 6.456113 6.741686 6.029275 4.846781 46 H 6.425408 7.411070 7.280350 6.125260 4.893865 47 H 6.780605 7.934255 8.075919 7.110720 5.798467 48 H 7.825686 8.926525 8.915926 7.805345 6.523519 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533501 5.463546 6.245168 7.015524 7.070497 33 H 3.044806 3.539028 3.907054 3.884099 3.429567 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742964 4.022187 4.969725 5.021706 4.065963 36 H 7.287368 8.326581 9.605346 10.008487 9.167008 37 H 8.326548 9.166227 10.530191 11.147873 10.474781 38 H 10.060564 10.676128 12.062250 12.863703 12.365104 39 H 8.192092 8.270505 9.572265 10.686581 10.632315 40 H 5.931040 6.198453 7.549281 8.540973 8.353867 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917546 4.969186 4.034990 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347485 3.694265 4.800386 5.516687 5.290047 47 H 4.007629 4.731029 5.656762 5.990232 5.435544 48 H 2.667865 3.178203 3.938776 4.281116 3.911060 31 32 33 34 35 31 C 0.000000 32 H 6.376453 0.000000 33 H 2.972028 4.165193 0.000000 34 H 4.434412 4.966317 4.925199 0.000000 35 H 2.796644 7.125232 4.720375 3.515218 0.000000 36 H 7.805735 8.861621 8.518101 5.285753 5.201910 37 H 9.093256 8.518346 9.254912 5.684115 6.805437 38 H 11.009683 9.277444 10.904778 7.065683 8.938836 39 H 9.467779 7.466463 9.520788 5.037388 8.088534 40 H 7.143663 6.520092 7.581370 2.783205 5.628335 41 H 3.371841 5.124926 4.127989 3.185735 4.516323 42 H 3.388286 7.773937 4.646112 6.937071 6.028467 43 H 2.134547 7.863770 3.942471 6.556776 4.534097 44 H 2.799666 5.165071 2.694380 3.631117 2.580062 45 H 4.099123 4.604427 3.798655 2.526061 3.094579 46 H 4.288528 7.319744 6.177169 2.624128 3.062930 47 H 4.442094 8.545837 6.759372 3.894060 2.514811 48 H 3.111753 7.776597 5.647121 3.725543 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304730 0.000000 38 H 4.709152 2.464197 0.000000 39 H 6.294382 4.960129 4.302276 0.000000 40 H 4.753659 4.298180 4.959722 2.479205 0.000000 41 H 8.257327 8.866635 10.172173 7.450098 5.536503 42 H 11.070698 12.230958 13.937748 11.671791 9.566087 43 H 9.655787 11.097034 13.091900 11.581421 9.261004 44 H 5.955723 7.009064 8.973008 8.261452 6.070499 45 H 4.829023 5.474527 7.277539 6.601068 4.538374 46 H 5.804405 6.861046 8.438291 6.353387 4.009224 47 H 5.388539 6.968921 8.867557 7.527473 5.132977 48 H 6.710720 8.105473 9.918237 8.070852 5.680678 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966495 4.506685 0.000000 45 H 4.552395 7.169194 6.066695 1.778074 0.000000 46 H 3.522750 6.479701 6.126842 4.755436 4.377608 47 H 4.896010 6.910722 6.020194 4.915413 4.848548 48 H 3.518278 5.183671 4.622101 4.442301 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359003 0.0722492 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924518819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 3.89D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2721 2578. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1637 131. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000061 -0.000002953 -0.000001202 2 9 -0.000001002 -0.000001316 -0.000000271 3 9 0.000001026 0.000002881 0.000000912 4 8 0.000000503 0.000000880 0.000000214 5 7 -0.000002147 0.000000829 0.000001009 6 7 -0.000002052 0.000001318 0.000001171 7 7 -0.000002875 0.000002201 0.000001748 8 7 0.000000545 -0.000000843 -0.000000569 9 7 0.000001310 0.000001242 0.000000172 10 6 -0.000002645 0.000002303 0.000001581 11 6 -0.000002511 0.000001015 0.000001105 12 6 -0.000001279 -0.000000137 0.000000284 13 6 -0.000000182 -0.000000146 0.000000083 14 6 0.000000581 -0.000001001 -0.000000637 15 6 0.000001737 -0.000000875 -0.000000897 16 6 0.000000609 -0.000001602 -0.000000637 17 6 0.000000178 -0.000002672 -0.000001121 18 6 0.000000483 -0.000001473 -0.000000798 19 6 0.000001082 0.000000788 -0.000000051 20 6 0.000000581 -0.000000910 -0.000000619 21 6 0.000000179 -0.000001452 -0.000000575 22 6 0.000000244 -0.000000866 -0.000000460 23 6 0.000001086 0.000000143 -0.000000138 24 6 0.000001362 0.000000793 -0.000000146 25 6 0.000001271 0.000000158 -0.000000311 26 6 0.000000037 0.000000398 0.000000124 27 6 0.000000487 0.000001447 0.000000534 28 6 0.000000521 0.000001896 0.000000532 29 6 0.000000109 0.000001165 0.000000463 30 6 -0.000000439 0.000000101 0.000000224 31 6 -0.000000490 -0.000000222 -0.000000078 32 1 -0.000002813 0.000002922 0.000002015 33 1 -0.000002571 0.000000865 0.000001057 34 1 0.000000492 0.000000535 0.000000100 35 1 0.000000125 -0.000001744 -0.000000741 36 1 -0.000000011 -0.000003306 -0.000001378 37 1 -0.000000284 -0.000002322 -0.000000849 38 1 0.000000013 -0.000001307 -0.000000532 39 1 0.000001867 0.000001591 0.000000114 40 1 0.000001564 0.000000583 -0.000000173 41 1 0.000000853 0.000002018 0.000000601 42 1 0.000000126 0.000001505 0.000000592 43 1 -0.000000819 -0.000000454 0.000000050 44 1 -0.000001877 -0.000000934 0.000000187 45 1 -0.000001496 -0.000000594 0.000000156 46 1 0.000002304 -0.000000200 -0.000000704 47 1 0.000002325 -0.000001617 -0.000001322 48 1 0.000001955 -0.000000631 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001251 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 0.000000057 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= -8.64D-12 DEPred=-1.26D-11 R= 6.83D-01 Trust test= 6.83D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00167 0.00229 0.00292 0.00360 0.00592 Eigenvalues --- 0.00720 0.00998 0.01234 0.01489 0.01651 Eigenvalues --- 0.01762 0.01841 0.01920 0.02087 0.02101 Eigenvalues --- 0.02150 0.02160 0.02188 0.02199 0.02203 Eigenvalues --- 0.02206 0.02212 0.02221 0.02234 0.02247 Eigenvalues --- 0.02266 0.02268 0.02286 0.02312 0.02402 Eigenvalues --- 0.02494 0.02758 0.03013 0.03620 0.04424 Eigenvalues --- 0.04880 0.05054 0.05092 0.05445 0.05569 Eigenvalues --- 0.05667 0.05955 0.06706 0.06975 0.07691 Eigenvalues --- 0.07973 0.08443 0.08753 0.09469 0.13049 Eigenvalues --- 0.13714 0.15568 0.15915 0.15973 0.15993 Eigenvalues --- 0.15995 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16023 0.16036 0.16419 0.17376 0.17972 Eigenvalues --- 0.18901 0.20013 0.21785 0.22010 0.22239 Eigenvalues --- 0.22726 0.22968 0.23213 0.23613 0.24106 Eigenvalues --- 0.24344 0.24664 0.24812 0.24960 0.25076 Eigenvalues --- 0.25105 0.25262 0.25870 0.26550 0.27346 Eigenvalues --- 0.28817 0.29383 0.30126 0.30605 0.31266 Eigenvalues --- 0.33219 0.34027 0.34213 0.34558 0.34586 Eigenvalues --- 0.34680 0.34881 0.35067 0.35396 0.35475 Eigenvalues --- 0.35488 0.35501 0.35548 0.35578 0.35599 Eigenvalues --- 0.35742 0.35880 0.36099 0.36447 0.37877 Eigenvalues --- 0.39181 0.39487 0.40253 0.42463 0.42658 Eigenvalues --- 0.42993 0.43906 0.45639 0.45832 0.46288 Eigenvalues --- 0.46899 0.46970 0.47277 0.47658 0.48037 Eigenvalues --- 0.48381 0.49537 0.50039 0.50327 0.52401 Eigenvalues --- 0.53152 0.53797 0.54482 0.56596 0.60101 Eigenvalues --- 0.64841 0.68263 1.30386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.64985403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66915108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73979 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 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 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 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 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91253 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 -0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12096 -0.00000 0.00000 -0.00001 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11259 0.00000 0.00000 -0.00001 -0.00001 -3.11260 D5 1.23696 0.00000 0.00000 -0.00001 -0.00001 1.23694 D6 -0.88285 -0.00000 0.00000 -0.00001 -0.00001 -0.88287 D7 -2.98104 0.00000 0.00000 -0.00001 -0.00001 -2.98105 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D9 3.08472 -0.00000 0.00000 0.00001 0.00001 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 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D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 -0.00000 3.10938 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000297 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.169084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947510 6.664933 2 9 0 -2.011509 10.803126 2.889731 3 9 0 2.350441 9.529472 -0.057387 4 8 0 1.107028 8.410683 4.442219 5 7 0 1.134166 11.170706 5.057492 6 7 0 2.182712 10.901445 5.860906 7 7 0 2.701727 12.555627 4.412698 8 7 0 -0.483062 7.355944 6.490671 9 7 0 3.712677 4.224949 12.039359 10 6 0 3.095475 11.756064 5.439312 11 6 0 1.462206 12.152993 4.199051 12 6 0 -0.086751 10.392948 5.137915 13 6 0 -0.044991 9.172812 4.182696 14 6 0 -1.330240 8.307952 4.366117 15 6 0 -1.303565 7.079367 3.446968 16 6 0 -1.463244 7.860843 5.798749 17 6 0 -2.194694 7.255977 8.035834 18 6 0 -0.875997 7.013157 7.769676 19 6 0 2.938073 4.698252 11.320494 20 6 0 0.107475 6.424446 8.696823 21 6 0 -0.142993 6.372011 10.074301 22 6 0 0.779599 5.803806 10.938404 23 6 0 1.975763 5.285742 10.427669 24 6 0 2.242401 5.340223 9.055333 25 6 0 1.310175 5.907518 8.199282 26 6 0 0.061081 9.664466 2.744105 27 6 0 1.175297 9.353175 1.965816 28 6 0 1.265843 9.842495 0.671814 29 6 0 0.286640 10.641010 0.103422 30 6 0 -0.829852 10.957605 0.870879 31 6 0 -0.920231 10.467494 2.162847 32 1 0 4.075896 11.808850 5.890954 33 1 0 0.774554 12.537124 3.457935 34 1 0 0.973780 7.975266 5.303790 35 1 0 -2.195497 8.928238 4.118763 36 1 0 -2.751208 7.051488 8.938394 37 1 0 -1.057086 6.792568 10.479351 38 1 0 0.584393 5.766346 12.004039 39 1 0 3.171391 4.937463 8.667878 40 1 0 1.505817 5.947208 7.134018 41 1 0 1.965616 8.736374 2.373618 42 1 0 0.400003 11.002637 -0.911416 43 1 0 -1.629131 11.578412 0.483676 44 1 0 -0.935021 11.038170 4.903686 45 1 0 -0.171301 10.052927 6.171589 46 1 0 -0.415637 6.478934 3.655567 47 1 0 -2.191433 6.465185 3.611196 48 1 0 -1.283100 7.385999 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828262 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660522 4.226024 4.800440 0.000000 5 N 5.455271 3.837913 5.507719 2.827901 0.000000 6 N 5.987570 5.140919 6.077552 3.061644 1.348119 7 N 7.641788 5.254073 5.409499 4.441227 2.188838 8 N 2.555508 5.214018 7.458554 2.799467 4.384272 9 N 9.343830 12.639400 13.278740 9.056838 10.180311 10 C 7.260364 5.787032 5.977164 4.017423 2.082105 11 C 6.584033 3.950083 5.078296 3.766984 1.345147 12 C 4.072470 2.987854 5.803160 2.416294 1.449832 13 C 4.022175 2.863019 4.882991 1.405468 2.479368 14 C 2.842626 2.978210 5.882764 2.440619 3.840138 15 C 3.723283 3.831198 5.624525 2.928120 5.027462 16 C 1.734122 4.173729 7.184905 2.957837 4.272142 17 C 1.716959 6.252856 9.556530 5.014856 5.939439 18 C 2.539534 6.282286 8.832025 4.117941 5.355549 19 C 8.188718 11.525868 12.375063 8.027798 9.185420 20 C 3.984518 7.575306 9.555536 4.800615 6.068427 21 C 4.696666 8.645472 10.901279 6.118749 7.058823 22 C 6.071688 9.877481 11.715612 7.007385 7.969596 23 C 6.755368 10.156790 11.317510 6.807758 8.011235 24 C 6.293536 9.271122 10.030111 5.656643 7.155798 25 C 4.977568 7.949333 9.075973 4.519140 6.132126 26 C 5.240816 2.369258 3.620463 2.355752 2.961762 27 C 6.417434 3.621010 2.346358 2.650571 3.586583 28 C 7.575745 4.072224 1.343901 4.036243 4.584284 29 C 7.801847 3.615424 2.349607 4.946974 5.053879 30 C 6.868933 2.344342 3.607701 4.795079 4.629310 31 C 5.549071 1.353476 4.062834 3.679101 3.618567 32 H 8.065708 6.861146 6.599661 4.739256 3.123405 33 H 6.731941 3.330428 4.887421 4.255217 2.134246 34 H 4.165580 4.768273 5.749171 0.974498 3.208929 35 H 2.834420 2.249350 6.202199 3.358446 4.122685 36 H 2.452826 7.155995 10.634439 6.078567 6.864800 37 H 4.417731 8.637003 11.407223 6.614276 7.305219 38 H 6.771102 10.732123 12.757666 8.027875 8.818382 39 H 7.120636 9.729103 9.893976 5.846456 7.485886 40 H 4.918532 7.346121 8.078510 3.670630 5.633384 41 H 6.582504 4.511691 2.585901 2.263262 3.717589 42 H 8.834305 4.505986 2.589168 5.989951 6.016237 43 H 7.291825 2.556635 4.508647 5.761175 5.359276 44 H 4.094759 2.295667 6.138621 3.359554 2.079124 45 H 3.531288 3.836633 6.740425 2.705885 2.048142 46 H 4.207407 4.672467 5.544637 2.582438 5.136148 47 H 3.481089 4.401206 6.593707 3.918597 5.940817 48 H 4.619247 3.528223 4.881590 3.307305 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480350 6.441860 0.000000 9 N 9.224406 11.339673 7.628584 0.000000 10 C 1.319565 1.359512 5.768219 10.032909 0.000000 11 C 2.201651 1.320671 5.661031 11.374926 2.088868 12 C 2.435518 3.602600 3.348195 10.005488 3.474980 13 C 3.281345 4.363577 2.969792 10.016416 4.256149 14 C 4.615348 5.856763 2.477451 10.048910 5.712108 15 C 5.708722 6.853059 3.164466 10.350825 6.722536 16 C 4.747854 6.427217 1.301705 8.885668 6.006985 17 C 6.097658 8.073930 2.308074 7.753217 7.414756 18 C 5.302630 7.401917 1.381215 6.860046 6.610473 19 C 8.298028 10.464791 6.488042 1.157927 9.188351 20 C 5.691445 7.916770 2.466481 5.385891 6.925726 21 C 6.608886 8.853434 3.731780 4.830892 7.807614 22 C 7.330459 9.584702 4.877067 3.508253 8.428089 23 C 7.241151 9.463516 5.082471 2.596093 8.246365 24 C 6.413665 8.592269 4.250737 3.508556 7.413930 25 C 5.582887 7.776374 2.869318 4.832106 6.708966 26 C 3.968108 4.256293 4.434199 11.372082 4.565793 27 C 4.310888 4.309631 5.216647 11.585046 4.639626 28 C 5.374821 4.839118 6.565112 12.913748 5.453286 29 C 6.067252 5.297949 7.223645 13.977488 6.132261 30 C 5.829157 5.250734 6.683883 13.809351 6.075879 31 C 4.846877 4.747706 5.348170 12.568958 5.340555 32 H 2.099626 2.152036 6.400948 9.769870 1.080737 33 H 3.229958 2.150793 6.133817 12.303076 3.150014 34 H 3.214719 4.975898 1.978544 8.181340 4.337556 35 H 5.108554 6.101406 3.321218 10.943642 6.142869 36 H 6.973999 8.972846 3.350899 7.706304 8.280116 37 H 6.979197 9.173102 4.068964 5.637104 8.202564 38 H 8.164676 10.402206 5.836395 3.487594 9.234604 39 H 6.665257 8.738625 4.893292 3.488202 7.544715 40 H 5.159793 7.246171 2.520728 5.647900 6.256345 41 H 4.110455 4.391629 4.985151 10.808873 4.448999 42 H 7.003759 6.004657 8.298739 14.987776 6.940098 43 H 6.625937 5.928617 7.431467 14.701774 6.849218 44 H 3.264234 3.971105 4.035044 10.905912 4.128821 45 H 2.521485 4.196605 2.733629 9.136813 3.756159 46 H 5.583327 6.871492 2.968418 9.613085 6.584661 47 H 6.623801 7.853592 3.464586 10.531434 7.699792 48 H 6.029629 6.830791 4.169462 11.308868 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550136 0.000000 14 C 4.754998 2.547381 1.559965 0.000000 15 C 5.827246 3.914047 2.551042 1.534590 0.000000 16 C 5.435057 2.956856 2.518796 1.506663 2.483360 17 C 7.216273 4.762557 4.810629 3.914174 4.677926 18 C 6.680904 4.355693 4.268619 3.669748 4.344307 19 C 10.414716 8.933275 8.936919 8.922545 9.254924 20 C 7.408205 5.334094 5.287164 4.936561 5.475485 21 C 8.397320 6.367025 6.524194 6.143354 6.765266 22 C 9.284235 7.446910 7.594060 7.342829 7.879610 23 C 9.285396 7.636689 7.628398 7.536964 7.918414 24 C 8.402738 6.804494 6.607835 6.599995 6.859465 25 C 7.418283 5.607357 5.350849 5.237083 5.548816 26 C 3.205119 2.506565 1.523981 2.531171 3.006495 27 C 3.592859 3.568768 2.536965 3.623762 3.675428 28 C 4.221180 4.698784 3.806974 4.768893 4.683825 29 C 4.521308 5.054412 4.348110 5.121330 5.137446 30 C 4.214168 4.367910 3.843127 4.414491 4.679890 31 C 3.558517 3.090514 2.553828 3.112254 3.643531 32 H 3.132467 4.460882 5.181559 6.618740 7.568334 33 H 1.081515 2.856863 3.537730 4.810493 5.840018 34 H 4.348841 2.645266 1.931027 2.509666 3.071925 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138770 5.719119 5.868585 4.950108 5.679102 37 H 8.632680 6.514232 6.807184 6.304176 7.042543 38 H 10.123125 8.306596 8.554153 8.274263 8.860692 39 H 8.657691 7.269006 6.957022 7.080257 7.202145 40 H 6.864962 5.126920 4.638947 4.612766 4.771661 41 H 3.906266 3.820705 2.739668 3.875082 3.819070 42 H 5.344948 6.099431 5.431045 6.173120 6.106529 43 H 4.867291 5.044423 4.688194 5.085134 5.397082 44 H 2.736062 1.091209 2.188959 2.810564 4.234380 45 H 3.312028 1.091442 2.178590 2.765467 4.188991 46 H 6.001385 4.198218 2.769877 2.164876 1.091994 47 H 6.785706 4.710401 3.502151 2.169643 1.092016 48 H 5.788079 4.239785 2.812102 2.173149 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608801 5.702125 0.000000 20 C 3.595723 2.535416 1.474245 4.227964 0.000000 21 C 4.715933 3.024272 2.501931 3.721214 1.401046 22 C 5.973090 4.402287 3.774171 2.455046 2.421081 23 C 6.315443 5.195711 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765107 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722142 1.400446 26 C 3.861020 6.236324 5.758812 10.319632 6.777517 27 C 4.886751 7.252600 6.585460 10.596495 7.417827 28 C 6.136801 8.537809 7.935507 11.943784 8.799184 29 C 6.574814 8.974332 8.560636 12.968006 9.573821 30 C 5.854488 8.179329 7.946962 12.750342 9.092498 31 C 4.506582 6.813962 6.585661 11.490569 7.752114 32 H 6.802745 8.040489 7.144894 9.018600 7.253487 33 H 5.688124 7.593689 7.199280 11.311436 8.078105 34 H 2.489411 4.245076 3.229230 7.127272 3.829909 35 H 2.120821 4.259097 4.328716 9.803635 5.703621 36 H 3.488735 1.079878 2.209929 6.601518 2.936598 37 H 4.818112 2.734899 2.724663 4.588571 2.160815 38 H 6.861877 5.068429 4.649420 2.673550 3.405616 39 H 6.185297 5.879614 4.636445 2.673580 3.405809 40 H 3.776277 4.027397 2.685767 4.597590 2.150691 41 H 4.924953 7.180560 6.337324 9.864010 6.984312 42 H 7.639953 10.041076 9.638749 13.993095 10.647237 43 H 6.488285 8.720000 8.631023 13.624705 9.850632 44 H 3.342988 5.069726 4.941469 9.816866 6.063097 45 H 2.571646 3.923323 3.505807 8.053073 4.429492 46 H 2.756879 4.791198 4.174113 8.553906 5.068617 47 H 2.695090 4.494751 4.395862 9.426938 5.581240 48 H 3.437677 5.711753 5.399177 10.229321 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429127 1.399061 0.000000 25 C 2.417261 2.791963 2.407348 1.386972 0.000000 26 C 8.038263 9.086666 9.048557 7.955427 6.740463 27 C 8.739152 9.657223 9.422724 8.216066 7.123682 28 C 10.121059 11.043112 10.790954 9.565955 8.494044 29 C 10.854832 11.875959 11.752537 10.585842 9.433797 30 C 10.305456 11.423968 11.461839 10.391294 9.153611 31 C 8.942494 10.082154 10.175688 9.154098 7.887119 32 H 8.053486 8.508988 8.218472 7.430890 6.913994 33 H 9.089929 10.064543 10.129296 9.234761 8.168166 34 H 5.155132 6.041674 5.872959 4.756776 3.573880 35 H 6.798199 8.069745 8.394611 7.545761 6.169694 36 H 2.924852 4.245391 5.261183 5.279984 4.283665 37 H 1.084666 2.135835 3.386941 3.876048 3.403814 38 H 2.149374 1.084013 2.156810 3.409610 3.875934 39 H 3.875706 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875733 3.392127 2.145329 1.083807 41 H 8.326882 9.130288 8.762118 7.500384 6.509254 42 H 11.934133 12.945662 12.796123 11.610057 10.478238 43 H 11.013415 12.183981 12.307557 11.286144 10.016443 44 H 7.009680 8.170454 8.489846 7.732967 6.498111 45 H 5.364803 6.456142 6.741673 6.029222 4.846724 46 H 6.425412 7.411080 7.280376 6.125300 4.893903 47 H 6.780599 7.934257 8.075947 7.110770 5.798516 48 H 7.825689 8.926533 8.915946 7.805373 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394879 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463563 6.245188 7.015543 7.070512 33 H 3.044792 3.539003 3.907027 3.884078 3.429556 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021708 4.065964 36 H 7.287375 8.326587 9.605350 10.008492 9.167015 37 H 8.326591 9.166271 10.530234 11.147915 10.474822 38 H 10.060594 10.676162 12.062283 12.863735 12.365133 39 H 8.192049 8.270463 9.572225 10.686540 10.632274 40 H 5.930987 6.198401 7.549234 8.540928 8.353822 41 H 2.150783 1.082290 2.146933 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917537 4.969177 4.034982 45 H 3.457246 4.471187 5.688338 6.113772 5.417533 46 H 3.347482 3.694265 4.800385 5.516684 5.290043 47 H 4.007625 4.731029 5.656761 5.990228 5.435538 48 H 2.667859 3.178202 3.938775 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972022 4.165192 0.000000 34 H 4.434411 4.966312 4.925183 0.000000 35 H 2.796645 7.125234 4.720376 3.515219 0.000000 36 H 7.805742 8.861643 8.518135 5.285759 5.201908 37 H 9.093297 8.518449 9.255005 5.684156 6.805450 38 H 11.009711 9.277513 10.904838 7.065712 8.938844 39 H 9.467737 7.466283 9.520672 5.037344 8.088525 40 H 7.143615 6.519920 7.581249 2.783131 5.628324 41 H 3.371841 5.124944 4.127963 3.185738 4.516326 42 H 3.388286 7.773957 4.646091 6.937073 6.028470 43 H 2.134547 7.863784 3.942467 6.556776 4.534099 44 H 2.799659 5.165068 2.694383 3.631114 2.580062 45 H 4.099119 4.604422 3.798657 2.526058 3.094575 46 H 4.288524 7.319756 6.177158 2.624143 3.062931 47 H 4.442088 8.545844 6.759364 3.894071 2.514810 48 H 3.111745 7.776607 5.647106 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294399 4.960128 4.302275 0.000000 40 H 4.753679 4.298180 4.959721 2.479203 0.000000 41 H 8.257333 8.866680 10.172209 7.450056 5.536449 42 H 11.070703 12.231000 13.937780 11.671752 9.566044 43 H 9.655794 11.097074 13.091927 11.581381 9.260962 44 H 5.955757 7.009143 8.973058 8.261379 6.070417 45 H 4.829054 5.474611 7.277590 6.600987 4.538274 46 H 5.804392 6.861038 8.438295 6.353438 4.009282 47 H 5.388519 6.968893 8.867547 7.527540 5.133053 48 H 6.710707 8.105469 9.918241 8.070887 5.680714 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528869 0.000000 44 H 4.484774 5.966486 4.506677 0.000000 45 H 4.552396 7.169191 6.066690 1.778075 0.000000 46 H 3.522754 6.479698 6.126837 4.755438 4.377613 47 H 4.896013 6.910718 6.020187 4.915414 4.848550 48 H 3.518280 5.183667 4.622093 4.442296 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925771600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000021 -0.000016 0.000021 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 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000032 -0.000002940 -0.000001159 2 9 -0.000001184 -0.000001224 -0.000000347 3 9 0.000000848 0.000002916 0.000001037 4 8 0.000000499 0.000001093 0.000000317 5 7 -0.000002651 0.000000729 0.000001045 6 7 -0.000002020 0.000001747 0.000001483 7 7 -0.000003161 0.000002371 0.000001935 8 7 0.000000898 -0.000000840 -0.000000576 9 7 0.000001377 0.000001173 0.000000230 10 6 -0.000002210 0.000001900 0.000001268 11 6 -0.000002438 0.000000945 0.000000893 12 6 -0.000000791 0.000000056 0.000000154 13 6 -0.000000163 -0.000000534 0.000000438 14 6 0.000000773 -0.000000703 -0.000000575 15 6 0.000001518 -0.000001158 -0.000001010 16 6 0.000000112 -0.000001601 -0.000000599 17 6 0.000000186 -0.000002651 -0.000001067 18 6 0.000000362 -0.000001430 -0.000001019 19 6 0.000000920 0.000000920 -0.000000240 20 6 0.000000369 -0.000000842 -0.000000431 21 6 0.000000168 -0.000001431 -0.000000448 22 6 0.000000099 -0.000000755 -0.000000426 23 6 0.000001147 0.000000083 0.000000062 24 6 0.000001223 0.000000871 -0.000000580 25 6 0.000001744 -0.000000103 -0.000000325 26 6 0.000000289 0.000000398 -0.000000076 27 6 0.000000349 0.000001395 0.000000696 28 6 0.000000783 0.000001870 0.000000162 29 6 0.000000004 0.000001203 0.000000611 30 6 -0.000000502 0.000000109 0.000000245 31 6 -0.000000401 -0.000000192 -0.000000404 32 1 -0.000002777 0.000002896 0.000002092 33 1 -0.000002554 0.000000971 0.000001167 34 1 0.000000468 0.000000526 -0.000000027 35 1 0.000000154 -0.000001867 -0.000000687 36 1 0.000000020 -0.000003366 -0.000001335 37 1 -0.000000256 -0.000002246 -0.000000822 38 1 -0.000000014 -0.000001262 -0.000000509 39 1 0.000001912 0.000001530 0.000000095 40 1 0.000001559 0.000000538 -0.000000173 41 1 0.000000837 0.000002014 0.000000671 42 1 0.000000171 0.000001501 0.000000571 43 1 -0.000000851 -0.000000451 0.000000080 44 1 -0.000001834 -0.000001062 0.000000337 45 1 -0.000001658 -0.000000652 0.000000135 46 1 0.000002330 -0.000000172 -0.000000703 47 1 0.000002411 -0.000001596 -0.000001328 48 1 0.000001964 -0.000000677 -0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003366 RMS 0.000001264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000118 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= 1.59D-11 DEPred=-3.17D-11 R=-5.02D-01 Trust test=-5.02D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00219 0.00246 0.00367 0.00569 Eigenvalues --- 0.00728 0.01004 0.01247 0.01400 0.01646 Eigenvalues --- 0.01764 0.01829 0.01920 0.02095 0.02104 Eigenvalues --- 0.02151 0.02159 0.02192 0.02197 0.02204 Eigenvalues --- 0.02209 0.02212 0.02221 0.02234 0.02246 Eigenvalues --- 0.02266 0.02267 0.02287 0.02290 0.02423 Eigenvalues --- 0.02492 0.02754 0.03020 0.03644 0.04456 Eigenvalues --- 0.04857 0.04995 0.05151 0.05460 0.05565 Eigenvalues --- 0.05667 0.05943 0.06726 0.06973 0.07764 Eigenvalues --- 0.08003 0.08510 0.08744 0.09488 0.13036 Eigenvalues --- 0.13739 0.15623 0.15910 0.15962 0.15994 Eigenvalues --- 0.15996 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16018 0.16041 0.16422 0.17370 0.17916 Eigenvalues --- 0.19024 0.19964 0.21753 0.22003 0.22220 Eigenvalues --- 0.22702 0.23019 0.23145 0.23623 0.24099 Eigenvalues --- 0.24483 0.24667 0.24834 0.24953 0.25104 Eigenvalues --- 0.25120 0.25256 0.25917 0.26523 0.27452 Eigenvalues --- 0.28777 0.29424 0.30328 0.30627 0.31284 Eigenvalues --- 0.33230 0.34134 0.34391 0.34556 0.34588 Eigenvalues --- 0.34665 0.34928 0.35102 0.35401 0.35488 Eigenvalues --- 0.35495 0.35507 0.35547 0.35592 0.35600 Eigenvalues --- 0.35755 0.35886 0.36108 0.36756 0.37929 Eigenvalues --- 0.39164 0.39469 0.40249 0.42480 0.42658 Eigenvalues --- 0.43090 0.43965 0.45635 0.45834 0.46448 Eigenvalues --- 0.46898 0.46957 0.47308 0.47653 0.48020 Eigenvalues --- 0.48346 0.49563 0.50167 0.50855 0.52312 Eigenvalues --- 0.53188 0.53782 0.54496 0.56661 0.60112 Eigenvalues --- 0.64861 0.68145 1.30299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.32793597D-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: 0.66817 0.33183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -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 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.035722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947503 6.664931 2 9 0 -2.011511 10.803127 2.889724 3 9 0 2.350447 9.529468 -0.057381 4 8 0 1.107029 8.410693 4.442226 5 7 0 1.134156 11.170714 5.057502 6 7 0 2.182702 10.901451 5.860916 7 7 0 2.701723 12.555625 4.412702 8 7 0 -0.483062 7.355945 6.490669 9 7 0 3.712679 4.224945 12.039352 10 6 0 3.095469 11.756063 5.439317 11 6 0 1.462201 12.152996 4.199055 12 6 0 -0.086758 10.392953 5.137918 13 6 0 -0.044993 9.172816 4.182699 14 6 0 -1.330240 8.307954 4.366116 15 6 0 -1.303560 7.079368 3.446967 16 6 0 -1.463246 7.860843 5.798749 17 6 0 -2.194694 7.255970 8.035832 18 6 0 -0.875996 7.013156 7.769674 19 6 0 2.938074 4.698250 11.320489 20 6 0 0.107476 6.424445 8.696820 21 6 0 -0.142980 6.372034 10.074302 22 6 0 0.779612 5.803828 10.938404 23 6 0 1.975764 5.285741 10.427665 24 6 0 2.242391 5.340200 9.055325 25 6 0 1.310165 5.907495 8.199275 26 6 0 0.061082 9.664469 2.744107 27 6 0 1.175299 9.353177 1.965820 28 6 0 1.265848 9.842493 0.671818 29 6 0 0.286645 10.641006 0.103421 30 6 0 -0.829849 10.957602 0.870875 31 6 0 -0.920230 10.467494 2.162844 32 1 0 4.075890 11.808846 5.890960 33 1 0 0.774550 12.537130 3.457940 34 1 0 0.973779 7.975271 5.303793 35 1 0 -2.195498 8.928237 4.118761 36 1 0 -2.751208 7.051475 8.938391 37 1 0 -1.057064 6.792611 10.479353 38 1 0 0.584415 5.766386 12.004041 39 1 0 3.171373 4.937422 8.667868 40 1 0 1.505797 5.947168 7.134009 41 1 0 1.965617 8.736377 2.373627 42 1 0 0.400010 11.002630 -0.911417 43 1 0 -1.629128 11.578407 0.483669 44 1 0 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6.252863 9.556526 5.014855 5.939438 18 C 2.539534 6.282291 8.832018 4.117938 5.355547 19 C 8.188716 11.525871 12.375051 8.027793 9.185419 20 C 3.984517 7.575310 9.555528 4.800610 6.068425 21 C 4.696666 8.645469 10.901264 6.118736 7.058802 22 C 6.071688 9.877479 11.715596 7.007373 7.969578 23 C 6.755366 10.156794 11.317499 6.807754 8.011234 24 C 6.293535 9.271132 10.030107 5.656647 7.155813 25 C 4.977566 7.949344 9.075970 4.519146 6.132144 26 C 5.240819 2.369259 3.620463 2.355752 2.961765 27 C 6.417434 3.621010 2.346358 2.650570 3.586590 28 C 7.575747 4.072224 1.343901 4.036242 4.584293 29 C 7.801850 3.615423 2.349607 4.946973 5.053887 30 C 6.868938 2.344342 3.607701 4.795079 4.629317 31 C 5.549076 1.353477 4.062833 3.679102 3.618572 32 H 8.065706 6.861147 6.599657 4.739242 3.123406 33 H 6.731945 3.330431 4.887429 4.255213 2.134246 34 H 4.165579 4.768276 5.749168 0.974499 3.208931 35 H 2.834422 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156005 10.634436 6.078566 6.864800 37 H 4.417732 8.636995 11.407203 6.614257 7.305184 38 H 6.771103 10.732118 12.757647 8.027860 8.818355 39 H 7.120634 9.729117 9.893977 5.846467 7.485915 40 H 4.918529 7.346138 8.078514 3.670650 5.633421 41 H 6.582502 4.511692 2.585901 2.263260 3.717594 42 H 8.834308 4.505986 2.589167 5.989950 6.016246 43 H 7.291831 2.556634 4.508647 5.761175 5.359282 44 H 4.094761 2.295671 6.138626 3.359553 2.079124 45 H 3.531285 3.836636 6.740429 2.705884 2.048142 46 H 4.207410 4.672466 5.544623 2.582438 5.136146 47 H 3.481087 4.401212 6.593703 3.918598 5.940818 48 H 4.619246 3.528223 4.881589 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480345 6.441854 0.000000 9 N 9.224404 11.339667 7.628583 0.000000 10 C 1.319565 1.359512 5.768212 10.032904 0.000000 11 C 2.201651 1.320671 5.661028 11.374924 2.088868 12 C 2.435517 3.602599 3.348195 10.005490 3.474979 13 C 3.281343 4.363570 2.969790 10.016413 4.256143 14 C 4.615345 5.856758 2.477449 10.048907 5.712103 15 C 5.708721 6.853053 3.164464 10.350819 6.722529 16 C 4.747852 6.427214 1.301705 8.885667 6.006981 17 C 6.097654 8.073929 2.308075 7.753215 7.414753 18 C 5.302625 7.401912 1.381215 6.860045 6.610467 19 C 8.298025 10.464785 6.488041 1.157927 9.188345 20 C 5.691440 7.916764 2.466481 5.385890 6.925719 21 C 6.608860 8.853409 3.731777 4.830893 7.807587 22 C 7.330436 9.584679 4.877064 3.508253 8.428064 23 C 7.241147 9.463510 5.082470 2.596093 8.246358 24 C 6.413682 8.592281 4.250739 3.508555 7.413943 25 C 5.582906 7.776388 2.869321 4.832105 6.708981 26 C 3.968110 4.256287 4.434197 11.372078 4.565789 27 C 4.310891 4.309625 5.216642 11.585038 4.639622 28 C 5.374827 4.839116 6.565108 12.913739 5.453285 29 C 6.067257 5.297949 7.223642 13.977481 6.132261 30 C 5.829162 5.250735 6.683882 13.809348 6.075881 31 C 4.846880 4.747705 5.348170 12.568957 5.340555 32 H 2.099626 2.152036 6.400939 9.769862 1.080737 33 H 3.229959 2.150793 6.133817 12.303075 3.150014 34 H 3.214718 4.975890 1.978541 8.181336 4.337549 35 H 5.108553 6.101403 3.321218 10.943640 6.142866 36 H 6.973996 8.972847 3.350899 7.706300 8.280115 37 H 6.979155 9.173063 4.068959 5.637105 8.202521 38 H 8.164643 10.402172 5.836392 3.487596 9.234567 39 H 6.665290 8.738651 4.893295 3.488200 7.544745 40 H 5.159834 7.246203 2.520734 5.647899 6.256381 41 H 4.110457 4.391621 4.985144 10.808862 4.448991 42 H 7.003765 6.004658 8.298736 14.987769 6.940100 43 H 6.625942 5.928620 7.431467 14.701772 6.849221 44 H 3.264235 3.971108 4.035045 10.905915 4.128824 45 H 2.521487 4.196608 2.733629 9.136817 3.756162 46 H 5.583322 6.871479 2.968418 9.613080 6.584648 47 H 6.623798 7.853586 3.464580 10.531422 7.699785 48 H 6.029633 6.830789 4.169461 11.308865 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956856 2.518796 1.506663 2.483360 17 C 7.216273 4.762558 4.810629 3.914175 4.677925 18 C 6.680901 4.355693 4.268617 3.669747 4.344305 19 C 10.414713 8.933277 8.936916 8.922542 9.254919 20 C 7.408202 5.334095 5.287162 4.936560 5.475482 21 C 8.397300 6.367011 6.524183 6.143350 6.765266 22 C 9.284216 7.446899 7.594051 7.342825 7.879609 23 C 9.285392 7.636690 7.628395 7.536962 7.918409 24 C 8.402751 6.804508 6.607840 6.599994 6.859457 25 C 7.418298 5.607373 5.350856 5.237083 5.548808 26 C 3.205117 2.506567 1.523982 2.531170 3.006494 27 C 3.592859 3.568771 2.536965 3.623760 3.675425 28 C 4.221183 4.698788 3.806975 4.768891 4.683820 29 C 4.521312 5.054416 4.348111 5.121330 5.137442 30 C 4.214172 4.367914 3.843128 4.414492 4.679888 31 C 3.558518 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460881 5.181552 6.618733 7.568325 33 H 1.081515 2.856864 3.537729 4.810494 5.840019 34 H 4.348838 2.645268 1.931027 2.509665 3.071924 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138773 5.719122 5.868585 4.950109 5.679101 37 H 8.632645 6.514207 6.807167 6.304170 7.042545 38 H 10.123097 8.306578 8.554140 8.274259 8.860693 39 H 8.657717 7.269029 6.957033 7.080259 7.202136 40 H 6.864995 5.126950 4.638964 4.612770 4.771650 41 H 3.906264 3.820707 2.739667 3.875079 3.819066 42 H 5.344953 6.099435 5.431046 6.173120 6.106525 43 H 4.867295 5.044427 4.688195 5.085135 5.397080 44 H 2.736065 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188989 46 H 6.001376 4.198216 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939359 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722141 1.400446 26 C 3.861020 6.236325 5.758810 10.319629 6.777514 27 C 4.886750 7.252598 6.585456 10.596487 7.417821 28 C 6.136800 8.537808 7.935503 11.943776 8.799178 29 C 6.574814 8.974333 8.560634 12.968000 9.573818 30 C 5.854489 8.179333 7.946962 12.750340 9.092497 31 C 4.506584 6.813966 6.585663 11.490568 7.752114 32 H 6.802739 8.040484 7.144885 9.018591 7.253477 33 H 5.688126 7.593692 7.199280 11.311434 8.078104 34 H 2.489410 4.245074 3.229226 7.127268 3.829905 35 H 2.120821 4.259098 4.328716 9.803634 5.703620 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734905 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185299 5.879610 4.636445 2.673579 3.405809 40 H 3.776280 4.027392 2.685767 4.597589 2.150692 41 H 4.924949 7.180555 6.337317 9.863999 6.984303 42 H 7.639953 10.041077 9.638747 13.993088 10.647233 43 H 6.488287 8.720005 8.631025 13.624704 9.850633 44 H 3.342989 5.069728 4.941470 9.816868 6.063098 45 H 2.571643 3.923322 3.505806 8.053077 4.429493 46 H 2.756881 4.791200 4.174113 8.553902 5.068616 47 H 2.695086 4.494746 4.395855 9.426926 5.581232 48 H 3.437677 5.711752 5.399175 10.229318 6.520998 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086657 9.048554 7.955431 6.740469 27 C 8.739138 9.657210 9.422717 8.216066 7.123684 28 C 10.121047 11.043099 10.790947 9.565954 8.494044 29 C 10.854821 11.875948 11.752531 10.585842 9.433799 30 C 10.305449 11.423961 11.461837 10.391298 9.153616 31 C 8.942487 10.082148 10.175688 9.154103 7.887126 32 H 8.053455 8.508959 8.218462 7.430902 6.914007 33 H 9.089912 10.064527 10.129295 9.234775 8.168182 34 H 5.155120 6.041664 5.872955 4.756780 3.573886 35 H 6.798195 8.069742 8.394610 7.545762 6.169696 36 H 2.924856 4.245393 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326866 9.130272 8.762107 7.500381 6.509253 42 H 11.934122 12.945652 12.796117 11.610057 10.478239 43 H 11.013409 12.183976 12.307556 11.286149 10.016449 44 H 7.009668 8.170445 8.489848 7.732981 6.498127 45 H 5.364788 6.456131 6.741676 6.029238 4.846743 46 H 6.425415 7.411081 7.280373 6.125292 4.893896 47 H 6.780597 7.934253 8.075936 7.110753 5.798498 48 H 7.825689 8.926532 8.915943 7.805369 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463557 6.245184 7.015542 7.070512 33 H 3.044794 3.539007 3.907034 3.884087 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287377 8.326585 9.605350 10.008494 9.167020 37 H 8.326575 9.166253 10.530216 11.147899 10.474809 38 H 10.060581 10.676145 12.062267 12.863721 12.365122 39 H 8.192059 8.270468 9.572229 10.686546 10.632283 40 H 5.931001 6.198411 7.549242 8.540937 8.353834 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034987 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347476 3.694255 4.800374 5.516674 5.290036 47 H 4.007627 4.731027 5.656759 5.990228 5.435541 48 H 2.667863 3.178204 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972027 4.165193 0.000000 34 H 4.434412 4.966302 4.925183 0.000000 35 H 2.796647 7.125230 4.720378 3.515219 0.000000 36 H 7.805748 8.861641 8.518140 5.285756 5.201911 37 H 9.093285 8.518403 9.254974 5.684138 6.805444 38 H 11.009702 9.277471 10.904813 7.065698 8.938839 39 H 9.467748 7.466313 9.520697 5.037355 8.088528 40 H 7.143629 6.519955 7.581280 2.783152 5.628328 41 H 3.371841 5.124934 4.127965 3.185734 4.516324 42 H 3.388286 7.773957 4.646101 6.937071 6.028471 43 H 2.134547 7.863786 3.942475 6.556776 4.534101 44 H 2.799663 5.165071 2.694386 3.631116 2.580061 45 H 4.099121 4.604425 3.798659 2.526060 3.094571 46 H 4.288519 7.319741 6.177154 2.624140 3.062930 47 H 4.442092 8.545834 6.759368 3.894066 2.514813 48 H 3.111745 7.776604 5.647111 3.725555 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959721 2.479204 0.000000 41 H 8.257327 8.866658 10.172189 7.450059 5.536458 42 H 11.070705 12.230984 13.937766 11.671757 9.566052 43 H 9.655801 11.097063 13.091918 11.581390 9.260973 44 H 5.955761 7.009119 8.973041 8.261402 6.070445 45 H 4.829054 5.474582 7.277572 6.601013 4.538308 46 H 5.804393 6.861044 8.438298 6.353427 4.009268 47 H 5.388513 6.968898 8.867547 7.527518 5.133027 48 H 6.710706 8.105470 9.918242 8.070882 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522742 6.479687 6.126831 4.755437 4.377611 47 H 4.896009 6.910718 6.020191 4.915415 4.848547 48 H 3.518283 5.183664 4.622091 4.442298 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926382059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000015 0.000003 -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 2217. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2864 2409. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000114 -0.000002968 -0.000001223 2 9 -0.000000955 -0.000001332 -0.000000288 3 9 0.000001055 0.000002896 0.000000879 4 8 0.000000490 0.000000801 0.000000240 5 7 -0.000001963 0.000000743 0.000000864 6 7 -0.000002002 0.000001350 0.000001151 7 7 -0.000002934 0.000002180 0.000001805 8 7 0.000000651 -0.000000875 -0.000000586 9 7 0.000001240 0.000001289 0.000000132 10 6 -0.000002642 0.000002274 0.000001629 11 6 -0.000002521 0.000001219 0.000001173 12 6 -0.000001475 -0.000000320 0.000000288 13 6 -0.000000163 0.000000029 0.000000055 14 6 0.000000581 -0.000001066 -0.000000589 15 6 0.000001816 -0.000000858 -0.000000857 16 6 0.000000351 -0.000001545 -0.000000790 17 6 0.000000102 -0.000002619 -0.000001118 18 6 0.000000409 -0.000001533 -0.000000706 19 6 0.000001327 0.000000645 0.000000145 20 6 0.000000625 -0.000000927 -0.000000531 21 6 0.000000157 -0.000001464 -0.000000632 22 6 0.000000187 -0.000000854 -0.000000442 23 6 0.000000919 0.000000234 -0.000000262 24 6 0.000001414 0.000000780 -0.000000219 25 6 0.000001241 0.000000191 -0.000000296 26 6 -0.000000010 0.000000415 0.000000117 27 6 0.000000519 0.000001455 0.000000448 28 6 0.000000512 0.000001829 0.000000671 29 6 0.000000080 0.000001211 0.000000432 30 6 -0.000000411 0.000000107 0.000000170 31 6 -0.000000534 -0.000000263 0.000000050 32 1 -0.000002815 0.000002938 0.000002002 33 1 -0.000002586 0.000000831 0.000001051 34 1 0.000000487 0.000000567 0.000000074 35 1 0.000000126 -0.000001755 -0.000000758 36 1 0.000000057 -0.000003301 -0.000001375 37 1 -0.000000280 -0.000002321 -0.000000862 38 1 0.000000026 -0.000001343 -0.000000515 39 1 0.000001892 0.000001602 0.000000137 40 1 0.000001561 0.000000607 -0.000000188 41 1 0.000000851 0.000002026 0.000000597 42 1 0.000000124 0.000001510 0.000000591 43 1 -0.000000817 -0.000000449 0.000000042 44 1 -0.000001860 -0.000000921 0.000000169 45 1 -0.000001477 -0.000000562 0.000000185 46 1 0.000002274 -0.000000202 -0.000000719 47 1 0.000002303 -0.000001621 -0.000001325 48 1 0.000001954 -0.000000629 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001253 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 0.000000060 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= -1.05D-11 DEPred=-2.04D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00169 0.00261 0.00369 0.00608 Eigenvalues --- 0.00727 0.00994 0.01246 0.01532 0.01651 Eigenvalues --- 0.01783 0.01862 0.01927 0.02097 0.02102 Eigenvalues --- 0.02150 0.02161 0.02191 0.02202 0.02205 Eigenvalues --- 0.02208 0.02212 0.02223 0.02234 0.02250 Eigenvalues --- 0.02267 0.02269 0.02286 0.02348 0.02427 Eigenvalues --- 0.02497 0.02771 0.03025 0.03641 0.04470 Eigenvalues --- 0.04866 0.05044 0.05191 0.05559 0.05579 Eigenvalues --- 0.05684 0.05964 0.06726 0.06955 0.07802 Eigenvalues --- 0.08432 0.08711 0.09030 0.09654 0.13193 Eigenvalues --- 0.14629 0.15698 0.15922 0.15972 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16014 Eigenvalues --- 0.16022 0.16062 0.16438 0.17480 0.17977 Eigenvalues --- 0.19195 0.20078 0.21901 0.22009 0.22553 Eigenvalues --- 0.22837 0.23031 0.23175 0.23650 0.24187 Eigenvalues --- 0.24519 0.24672 0.24866 0.25017 0.25091 Eigenvalues --- 0.25174 0.25296 0.25882 0.26530 0.27828 Eigenvalues --- 0.28975 0.29402 0.30499 0.30860 0.31340 Eigenvalues --- 0.33250 0.34201 0.34437 0.34570 0.34589 Eigenvalues --- 0.34679 0.34975 0.35097 0.35412 0.35494 Eigenvalues --- 0.35501 0.35513 0.35550 0.35605 0.35654 Eigenvalues --- 0.35765 0.35904 0.36114 0.37011 0.38327 Eigenvalues --- 0.39286 0.39551 0.40294 0.42499 0.42748 Eigenvalues --- 0.43109 0.44103 0.45776 0.45835 0.46572 Eigenvalues --- 0.46996 0.47057 0.47305 0.47673 0.48083 Eigenvalues --- 0.48504 0.49798 0.50324 0.52269 0.52765 Eigenvalues --- 0.53238 0.53818 0.54508 0.56648 0.60157 Eigenvalues --- 0.64924 0.68465 1.30602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.02265349D-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: 0.46666 0.53334 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 3.27702 -0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 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0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 -0.00000 0.00000 0.02602 D103 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.13746 0.00000 -0.00000 0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 0.00000 -0.00000 3.10938 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 3.14030 0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 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 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.883005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947499 6.664930 2 9 0 -2.011510 10.803130 2.889728 3 9 0 2.350441 9.529465 -0.057386 4 8 0 1.107027 8.410688 4.442222 5 7 0 1.134163 11.170708 5.057500 6 7 0 2.182707 10.901444 5.860915 7 7 0 2.701732 12.555619 4.412703 8 7 0 -0.483062 7.355947 6.490670 9 7 0 3.712681 4.224954 12.039356 10 6 0 3.095475 11.756056 5.439318 11 6 0 1.462209 12.152991 4.199055 12 6 0 -0.086754 10.392951 5.137917 13 6 0 -0.044993 9.172814 4.182697 14 6 0 -1.330242 8.307955 4.366117 15 6 0 -1.303567 7.079370 3.446967 16 6 0 -1.463247 7.860843 5.798749 17 6 0 -2.194696 7.255967 8.035831 18 6 0 -0.875998 7.013156 7.769674 19 6 0 2.938076 4.698257 11.320491 20 6 0 0.107476 6.424447 8.696821 21 6 0 -0.142989 6.372019 10.074300 22 6 0 0.779604 5.803815 10.938403 23 6 0 1.975765 5.285747 10.427667 24 6 0 2.242401 5.340222 9.055329 25 6 0 1.310174 5.907515 8.199279 26 6 0 0.061081 9.664468 2.744106 27 6 0 1.175296 9.353175 1.965817 28 6 0 1.265844 9.842492 0.671815 29 6 0 0.286642 10.641007 0.103421 30 6 0 -0.829851 10.957605 0.870877 31 6 0 -0.920230 10.467496 2.162845 32 1 0 4.075896 11.808838 5.890961 33 1 0 0.774559 12.537126 3.457939 34 1 0 0.973778 7.975268 5.303791 35 1 0 -2.195499 8.928241 4.118763 36 1 0 -2.751210 7.051472 8.938389 37 1 0 -1.057080 6.792580 10.479350 38 1 0 0.584400 5.766360 12.004038 39 1 0 3.171389 4.937459 8.667875 40 1 0 1.505813 5.947200 7.134014 41 1 0 1.965614 8.736372 2.373621 42 1 0 0.400006 11.002632 -0.911417 43 1 0 -1.629129 11.578411 0.483672 44 1 0 -0.935024 11.038173 4.903687 45 1 0 -0.171309 10.052928 6.171590 46 1 0 -0.415636 6.478940 3.655563 47 1 0 -2.191431 6.465185 3.611198 48 1 0 -1.283106 7.386001 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828271 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660524 4.226025 4.800438 0.000000 5 N 5.455276 3.837917 5.507728 2.827900 0.000000 6 N 5.987572 5.140922 6.077561 3.061641 1.348119 7 N 7.641794 5.254076 5.409501 4.441217 2.188838 8 N 2.555509 5.214020 7.458549 2.799465 4.384267 9 N 9.343829 12.639400 13.278731 9.056834 10.180303 10 C 7.260367 5.787035 5.977168 4.017414 2.082106 11 C 6.584041 3.950087 5.078300 3.766978 1.345147 12 C 4.072476 2.987857 5.803163 2.416294 1.449831 13 C 4.022178 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882762 2.440620 3.840138 15 C 3.723280 3.831199 5.624520 2.928123 5.027464 16 C 1.734123 4.173733 7.184903 2.957837 4.272142 17 C 1.716959 6.252863 9.556528 5.014856 5.939441 18 C 2.539534 6.282290 8.832020 4.117939 5.355546 19 C 8.188717 11.525869 12.375055 8.027794 9.185412 20 C 3.984517 7.575308 9.555531 4.800611 6.068422 21 C 4.696666 8.645472 10.901271 6.118743 7.058812 22 C 6.071687 9.877481 11.715604 7.007379 7.969585 23 C 6.755367 10.156791 11.317502 6.807754 8.011228 24 C 6.293536 9.271125 10.030105 5.656641 7.155795 25 C 4.977568 7.949337 9.075968 4.519139 6.132125 26 C 5.240820 2.369259 3.620463 2.355752 2.961766 27 C 6.417435 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036243 4.584292 29 C 7.801850 3.615424 2.349607 4.946974 5.053887 30 C 6.868939 2.344342 3.607701 4.795080 4.629317 31 C 5.549077 1.353477 4.062834 3.679102 3.618572 32 H 8.065710 6.861148 6.599664 4.739246 3.123405 33 H 6.731951 3.330433 4.887426 4.255213 2.134246 34 H 4.165581 4.768275 5.749169 0.974498 3.208929 35 H 2.834422 2.249353 6.202198 3.358447 4.122685 36 H 2.452826 7.156005 10.634437 6.078567 6.864804 37 H 4.417731 8.637002 11.407214 6.614269 7.305204 38 H 6.771102 10.732122 12.757657 8.027868 8.818368 39 H 7.120635 9.729107 9.893970 5.846456 7.485887 40 H 4.918531 7.346127 8.078506 3.670633 5.633389 41 H 6.582503 4.511691 2.585901 2.263261 3.717594 42 H 8.834309 4.505986 2.589167 5.989951 6.016245 43 H 7.291832 2.556634 4.508647 5.761175 5.359282 44 H 4.094767 2.295670 6.138625 3.359553 2.079124 45 H 3.531291 3.836635 6.740429 2.705885 2.048142 46 H 4.207406 4.672466 5.544626 2.582438 5.136146 47 H 3.481081 4.401211 6.593703 3.918598 5.940818 48 H 4.619243 3.528223 4.881589 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480342 6.441851 0.000000 9 N 9.224395 11.339657 7.628584 0.000000 10 C 1.319565 1.359512 5.768209 10.032893 0.000000 11 C 2.201651 1.320671 5.661026 11.374916 2.088868 12 C 2.435517 3.602599 3.348192 10.005485 3.474979 13 C 3.281345 4.363572 2.969789 10.016412 4.256145 14 C 4.615346 5.856759 2.477450 10.048908 5.712104 15 C 5.708722 6.853055 3.164467 10.350825 6.722531 16 C 4.747852 6.427215 1.301705 8.885668 6.006981 17 C 6.097657 8.073932 2.308074 7.753216 7.414756 18 C 5.302624 7.401912 1.381215 6.860045 6.610466 19 C 8.298016 10.464776 6.488041 1.157927 9.188335 20 C 5.691436 7.916761 2.466481 5.385890 6.925715 21 C 6.608870 8.853419 3.731778 4.830893 7.807597 22 C 7.330443 9.584686 4.877066 3.508253 8.428071 23 C 7.241139 9.463502 5.082471 2.596093 8.246350 24 C 6.413660 8.592259 4.250738 3.508555 7.413919 25 C 5.582883 7.776367 2.869320 4.832105 6.708958 26 C 3.968111 4.256290 4.434197 11.372078 4.565792 27 C 4.310893 4.309629 5.216643 11.585039 4.639626 28 C 5.374829 4.839119 6.565109 12.913742 5.453289 29 C 6.067259 5.297953 7.223643 13.977482 6.132265 30 C 5.829163 5.250738 6.683882 13.809348 6.075884 31 C 4.846881 4.747708 5.348170 12.568956 5.340558 32 H 2.099626 2.152036 6.400936 9.769850 1.080737 33 H 3.229959 2.150793 6.133814 12.303067 3.150014 34 H 3.214717 4.975890 1.978541 8.181337 4.337549 35 H 5.108553 6.101405 3.321218 10.943641 6.142867 36 H 6.974000 8.972851 3.350899 7.706301 8.280118 37 H 6.979178 9.173085 4.068961 5.637104 8.202545 38 H 8.164657 10.402188 5.836394 3.487595 9.234583 39 H 6.665256 8.738618 4.893294 3.488201 7.544708 40 H 5.159796 7.246169 2.520731 5.647900 6.256343 41 H 4.110460 4.391625 4.985146 10.808865 4.448997 42 H 7.003767 6.004662 8.298736 14.987770 6.940104 43 H 6.625943 5.928622 7.431466 14.701771 6.849223 44 H 3.264235 3.971108 4.035043 10.905910 4.128823 45 H 2.521486 4.196607 2.733626 9.136812 3.756161 46 H 5.583324 6.871483 2.968421 9.613087 6.584652 47 H 6.623799 7.853588 3.464584 10.531430 7.699787 48 H 6.029634 6.830791 4.169463 11.308870 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827245 3.914047 2.551042 1.534591 0.000000 16 C 5.435057 2.956857 2.518796 1.506663 2.483360 17 C 7.216277 4.762561 4.810630 3.914174 4.677924 18 C 6.680901 4.355693 4.268617 3.669747 4.344306 19 C 10.414706 8.933272 8.936916 8.922543 9.254924 20 C 7.408199 5.334093 5.287162 4.936561 5.475485 21 C 8.397309 6.367019 6.524189 6.143352 6.765267 22 C 9.284223 7.446904 7.594055 7.342827 7.879610 23 C 9.285386 7.636686 7.628395 7.536963 7.918414 24 C 8.402733 6.804494 6.607834 6.599994 6.859464 25 C 7.418280 5.607359 5.350849 5.237083 5.548815 26 C 3.205118 2.506567 1.523982 2.531171 3.006494 27 C 3.592860 3.568771 2.536965 3.623761 3.675426 28 C 4.221184 4.698787 3.806975 4.768892 4.683821 29 C 4.521313 5.054415 4.348111 5.121330 5.137443 30 C 4.214173 4.367913 3.843128 4.414492 4.679888 31 C 3.558520 3.090517 2.553829 3.112255 3.643530 32 H 3.132467 4.460882 5.181555 6.618735 7.568328 33 H 1.081515 2.856864 3.537730 4.810494 5.840019 34 H 4.348837 2.645267 1.931026 2.509665 3.071926 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138777 5.719125 5.868587 4.950109 5.679099 37 H 8.632666 6.514223 6.807178 6.304173 7.042543 38 H 10.123111 8.306588 8.554147 8.274261 8.860693 39 H 8.657688 7.269009 6.957023 7.080258 7.202145 40 H 6.864964 5.126926 4.638950 4.612768 4.771660 41 H 3.906265 3.820707 2.739667 3.875079 3.819066 42 H 5.344954 6.099434 5.431046 6.173120 6.106526 43 H 4.867297 5.044426 4.688195 5.085135 5.397081 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312029 1.091442 2.178589 2.765464 4.188989 46 H 6.001379 4.198217 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239788 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155706 3.758876 2.487237 3.722142 1.400446 26 C 3.861020 6.236326 5.758811 10.319629 6.777514 27 C 4.886750 7.252599 6.585457 10.596489 7.417823 28 C 6.136800 8.537809 7.935504 11.943778 8.799180 29 C 6.574814 8.974333 8.560635 12.968001 9.573818 30 C 5.854489 8.179333 7.946962 12.750339 9.092497 31 C 4.506584 6.813967 6.585663 11.490567 7.752114 32 H 6.802740 8.040487 7.144885 9.018580 7.253473 33 H 5.688126 7.593695 7.199280 11.311428 8.078101 34 H 2.489411 4.245075 3.229227 7.127268 3.829905 35 H 2.120821 4.259098 4.328716 9.803634 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818110 2.734901 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673580 3.405810 40 H 3.776278 4.027395 2.685767 4.597589 2.150692 41 H 4.924950 7.180556 6.337319 9.864002 6.984306 42 H 7.639953 10.041077 9.638748 13.993089 10.647234 43 H 6.488287 8.720005 8.631025 13.624703 9.850632 44 H 3.342990 5.069732 4.941470 9.816864 6.063096 45 H 2.571644 3.923325 3.505806 8.053071 4.429491 46 H 2.756881 4.791198 4.174114 8.553908 5.068619 47 H 2.695087 4.494744 4.395857 9.426934 5.581236 48 H 3.437677 5.711750 5.399176 10.229322 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086662 9.048554 7.955426 6.740463 27 C 8.739145 9.657216 9.422718 8.216062 7.123679 28 C 10.121053 11.043105 10.790948 9.565950 8.494040 29 C 10.854827 11.875954 11.752532 10.585838 9.433794 30 C 10.305454 11.423965 11.461836 10.391293 9.153610 31 C 8.942492 10.082151 10.175687 9.154098 7.887120 32 H 8.053466 8.508966 8.218453 7.430876 6.913983 33 H 9.089921 10.064534 10.129289 9.234758 8.168165 34 H 5.155127 6.041669 5.872956 4.756775 3.573879 35 H 6.798197 8.069743 8.394610 7.545761 6.169694 36 H 2.924853 4.245391 5.261181 5.279981 4.283662 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130279 8.762110 7.500378 6.509249 42 H 11.934128 12.945657 12.796118 11.610054 10.478235 43 H 11.013413 12.183979 12.307555 11.286144 10.016444 44 H 7.009676 8.170450 8.489844 7.732968 6.498114 45 H 5.364796 6.456137 6.741672 6.029224 4.846727 46 H 6.425415 7.411083 7.280378 6.125301 4.893904 47 H 6.780596 7.934254 8.075943 7.110765 5.798510 48 H 7.825690 8.926534 8.915947 7.805375 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463562 6.245190 7.015547 7.070516 33 H 3.044794 3.539006 3.907033 3.884086 3.429564 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022189 4.969729 5.021709 4.065966 36 H 7.287378 8.326587 9.605351 10.008495 9.167020 37 H 8.326585 9.166264 10.530227 11.147909 10.474818 38 H 10.060589 10.676154 12.062276 12.863729 12.365129 39 H 8.192049 8.270460 9.572222 10.686538 10.632274 40 H 5.930989 6.198400 7.549232 8.540928 8.353824 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969181 4.034986 45 H 3.457247 4.471189 5.688341 6.113774 5.417535 46 H 3.347477 3.694257 4.800376 5.516676 5.290037 47 H 4.007627 4.731027 5.656759 5.990228 5.435540 48 H 2.667862 3.178204 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966303 4.925181 0.000000 35 H 2.796647 7.125231 4.720379 3.515219 0.000000 36 H 7.805748 8.861643 8.518144 5.285758 5.201910 37 H 9.093294 8.518427 9.254994 5.684149 6.805447 38 H 11.009708 9.277488 10.904826 7.065706 8.938841 39 H 9.467739 7.466273 9.520670 5.037344 8.088525 40 H 7.143618 6.519916 7.581252 2.783134 5.628326 41 H 3.371841 5.124940 4.127964 3.185736 4.516325 42 H 3.388286 7.773962 4.646099 6.937072 6.028471 43 H 2.134547 7.863789 3.942475 6.556776 4.534101 44 H 2.799662 5.165070 2.694386 3.631115 2.580061 45 H 4.099121 4.604424 3.798658 2.526059 3.094570 46 H 4.288520 7.319746 6.177155 2.624143 3.062930 47 H 4.442091 8.545838 6.759368 3.894069 2.514813 48 H 3.111745 7.776607 5.647110 3.725556 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753675 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866670 10.172200 7.450051 5.536446 42 H 11.070706 12.230994 13.937774 11.671749 9.566043 43 H 9.655801 11.097071 13.091924 11.581381 9.260964 44 H 5.955765 7.009135 8.973051 8.261383 6.070424 45 H 4.829059 5.474601 7.277583 6.600992 4.538282 46 H 5.804391 6.861042 8.438299 6.353439 4.009282 47 H 5.388511 6.968892 8.867545 7.527534 5.133046 48 H 6.710704 8.105469 9.918243 8.070890 5.680716 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966490 4.506680 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522744 6.479689 6.126832 4.755437 4.377612 47 H 4.896010 6.910718 6.020190 4.915415 4.848547 48 H 3.518283 5.183665 4.622091 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926002793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000006 -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 3.55D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000034 -0.000002948 -0.000001217 2 9 -0.000001064 -0.000001292 -0.000000281 3 9 0.000000975 0.000002904 0.000000947 4 8 0.000000457 0.000000903 0.000000247 5 7 -0.000002215 0.000000742 0.000000961 6 7 -0.000002059 0.000001475 0.000001185 7 7 -0.000002988 0.000002275 0.000001832 8 7 0.000000689 -0.000000888 -0.000000522 9 7 0.000001301 0.000001240 0.000000166 10 6 -0.000002493 0.000002144 0.000001547 11 6 -0.000002491 0.000001044 0.000001088 12 6 -0.000001246 -0.000000159 0.000000268 13 6 -0.000000095 -0.000000125 0.000000156 14 6 0.000000614 -0.000000982 -0.000000602 15 6 0.000001752 -0.000000931 -0.000000906 16 6 0.000000324 -0.000001570 -0.000000712 17 6 0.000000143 -0.000002665 -0.000001104 18 6 0.000000452 -0.000001463 -0.000000856 19 6 0.000001096 0.000000797 -0.000000050 20 6 0.000000542 -0.000000902 -0.000000518 21 6 0.000000187 -0.000001437 -0.000000592 22 6 0.000000285 -0.000000842 -0.000000454 23 6 0.000001013 0.000000166 -0.000000120 24 6 0.000001333 0.000000763 -0.000000236 25 6 0.000001348 0.000000088 -0.000000296 26 6 0.000000050 0.000000399 0.000000113 27 6 0.000000468 0.000001444 0.000000529 28 6 0.000000607 0.000001859 0.000000473 29 6 0.000000040 0.000001195 0.000000515 30 6 -0.000000434 0.000000097 0.000000187 31 6 -0.000000427 -0.000000244 -0.000000120 32 1 -0.000002800 0.000002927 0.000002018 33 1 -0.000002580 0.000000860 0.000001075 34 1 0.000000490 0.000000559 0.000000046 35 1 0.000000122 -0.000001775 -0.000000749 36 1 0.000000032 -0.000003324 -0.000001366 37 1 -0.000000267 -0.000002268 -0.000000848 38 1 0.000000031 -0.000001286 -0.000000529 39 1 0.000001866 0.000001562 0.000000127 40 1 0.000001539 0.000000564 -0.000000186 41 1 0.000000856 0.000002022 0.000000623 42 1 0.000000140 0.000001502 0.000000590 43 1 -0.000000820 -0.000000458 0.000000056 44 1 -0.000001864 -0.000000948 0.000000206 45 1 -0.000001522 -0.000000589 0.000000172 46 1 0.000002292 -0.000000191 -0.000000709 47 1 0.000002327 -0.000001614 -0.000001320 48 1 0.000001957 -0.000000631 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000036 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= -9.09D-12 DEPred=-1.88D-11 R= 4.83D-01 Trust test= 4.83D-01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00094 0.00153 0.00246 0.00362 0.00570 Eigenvalues --- 0.00721 0.00994 0.01227 0.01425 0.01649 Eigenvalues --- 0.01754 0.01829 0.01920 0.02095 0.02103 Eigenvalues --- 0.02151 0.02160 0.02193 0.02198 0.02204 Eigenvalues --- 0.02208 0.02212 0.02220 0.02234 0.02247 Eigenvalues --- 0.02265 0.02268 0.02287 0.02300 0.02395 Eigenvalues --- 0.02492 0.02762 0.03029 0.03627 0.04470 Eigenvalues --- 0.04844 0.05004 0.05149 0.05475 0.05563 Eigenvalues --- 0.05669 0.05951 0.06706 0.06969 0.07800 Eigenvalues --- 0.08221 0.08503 0.08730 0.09518 0.13067 Eigenvalues --- 0.13869 0.15645 0.15912 0.15961 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16020 0.16052 0.16461 0.17493 0.17972 Eigenvalues --- 0.19067 0.19807 0.21763 0.22010 0.22364 Eigenvalues --- 0.22722 0.23021 0.23166 0.23629 0.24160 Eigenvalues --- 0.24523 0.24653 0.24813 0.24993 0.25075 Eigenvalues --- 0.25110 0.25276 0.25817 0.26264 0.27670 Eigenvalues --- 0.29116 0.29487 0.30389 0.30791 0.31279 Eigenvalues --- 0.33140 0.34184 0.34287 0.34550 0.34581 Eigenvalues --- 0.34667 0.34959 0.35114 0.35406 0.35493 Eigenvalues --- 0.35496 0.35510 0.35548 0.35590 0.35611 Eigenvalues --- 0.35762 0.35908 0.36111 0.36859 0.37818 Eigenvalues --- 0.39068 0.39537 0.40258 0.42499 0.42693 Eigenvalues --- 0.43158 0.44020 0.45686 0.45834 0.46473 Eigenvalues --- 0.46925 0.46990 0.47341 0.47682 0.48047 Eigenvalues --- 0.48438 0.49789 0.50243 0.51083 0.52238 Eigenvalues --- 0.53274 0.53798 0.54520 0.56679 0.60098 Eigenvalues --- 0.64889 0.67844 1.30289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.24771654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87893 0.12107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 -0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 -0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.376011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947479 6.664923 2 9 0 -2.011507 10.803135 2.889733 3 9 0 2.350437 9.529466 -0.057388 4 8 0 1.107025 8.410682 4.442219 5 7 0 1.134168 11.170702 5.057501 6 7 0 2.182715 10.901433 5.860912 7 7 0 2.701738 12.555611 4.412703 8 7 0 -0.483063 7.355950 6.490670 9 7 0 3.712686 4.224975 12.039362 10 6 0 3.095483 11.756045 5.439315 11 6 0 1.462214 12.152987 4.199058 12 6 0 -0.086750 10.392947 5.137920 13 6 0 -0.044993 9.172812 4.182697 14 6 0 -1.330244 8.307956 4.366116 15 6 0 -1.303574 7.079374 3.446963 16 6 0 -1.463249 7.860840 5.798747 17 6 0 -2.194702 7.255948 8.035824 18 6 0 -0.876000 7.013150 7.769671 19 6 0 2.938080 4.698274 11.320496 20 6 0 0.107475 6.424447 8.696820 21 6 0 -0.142992 6.372019 10.074299 22 6 0 0.779602 5.803820 10.938404 23 6 0 1.975767 5.285757 10.427670 24 6 0 2.242405 5.340233 9.055332 25 6 0 1.310176 5.907521 8.199280 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175294 9.353174 1.965816 28 6 0 1.265841 9.842493 0.671815 29 6 0 0.286641 10.641012 0.103423 30 6 0 -0.829850 10.957611 0.870881 31 6 0 -0.920229 10.467500 2.162848 32 1 0 4.075905 11.808823 5.890955 33 1 0 0.774563 12.537125 3.457945 34 1 0 0.973777 7.975263 5.303789 35 1 0 -2.195500 8.928245 4.118766 36 1 0 -2.751217 7.051444 8.938379 37 1 0 -1.057086 6.792576 10.479347 38 1 0 0.584397 5.766364 12.004038 39 1 0 3.171396 4.937475 8.667880 40 1 0 1.505817 5.947207 7.134016 41 1 0 1.965610 8.736369 2.373618 42 1 0 0.400005 11.002639 -0.911414 43 1 0 -1.629127 11.578421 0.483679 44 1 0 -0.935019 11.038171 4.903691 45 1 0 -0.171304 10.052923 6.171592 46 1 0 -0.415644 6.478941 3.655556 47 1 0 -2.191439 6.465190 3.611194 48 1 0 -1.283114 7.386007 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828279 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660527 4.226025 4.800438 0.000000 5 N 5.455291 3.837916 5.507727 2.827901 0.000000 6 N 5.987588 5.140921 6.077557 3.061640 1.348119 7 N 7.641809 5.254074 5.409499 4.441218 2.188838 8 N 2.555509 5.214018 7.458549 2.799463 4.384262 9 N 9.343829 12.639394 13.278731 9.056831 10.180288 10 C 7.260383 5.787033 5.977164 4.017414 2.082106 11 C 6.584055 3.950084 5.078300 3.766979 1.345147 12 C 4.072490 2.987857 5.803163 2.416294 1.449831 13 C 4.022184 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882762 2.440620 3.840137 15 C 3.723271 3.831198 5.624520 2.928123 5.027463 16 C 1.734123 4.173734 7.184903 2.957838 4.272144 17 C 1.716959 6.252868 9.556529 5.014859 5.939451 18 C 2.539534 6.282290 8.832021 4.117940 5.355547 19 C 8.188716 11.525863 12.375055 8.027791 9.185398 20 C 3.984517 7.575306 9.555531 4.800611 6.068417 21 C 4.696665 8.645469 10.901272 6.118743 7.058808 22 C 6.071687 9.877477 11.715604 7.007379 7.969577 23 C 6.755367 10.156787 11.317503 6.807752 8.011216 24 C 6.293535 9.271121 10.030105 5.656638 7.155782 25 C 4.977567 7.949334 9.075968 4.519136 6.132115 26 C 5.240824 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650570 3.586588 28 C 7.575750 4.072224 1.343901 4.036242 4.584291 29 C 7.801853 3.615424 2.349607 4.946974 5.053885 30 C 6.868943 2.344342 3.607701 4.795080 4.629315 31 C 5.549082 1.353477 4.062834 3.679102 3.618571 32 H 8.065727 6.861147 6.599659 4.739245 3.123406 33 H 6.731964 3.330431 4.887429 4.255215 2.134246 34 H 4.165584 4.768275 5.749170 0.974498 3.208927 35 H 2.834424 2.249353 6.202198 3.358447 4.122684 36 H 2.452826 7.156011 10.634439 6.078571 6.864818 37 H 4.417731 8.636999 11.407215 6.614270 7.305203 38 H 6.771102 10.732118 12.757658 8.027868 8.818362 39 H 7.120635 9.729103 9.893970 5.846452 7.485871 40 H 4.918531 7.346125 8.078505 3.670629 5.633378 41 H 6.582505 4.511691 2.585901 2.263260 3.717594 42 H 8.834312 4.505986 2.589167 5.989951 6.016244 43 H 7.291837 2.556634 4.508647 5.761175 5.359280 44 H 4.094782 2.295669 6.138625 3.359554 2.079124 45 H 3.531308 3.836635 6.740429 2.705885 2.048142 46 H 4.207398 4.672464 5.544624 2.582437 5.136146 47 H 3.481068 4.401211 6.593703 3.918598 5.940818 48 H 4.619236 3.528221 4.881589 3.307313 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480337 6.441847 0.000000 9 N 9.224377 11.339640 7.628584 0.000000 10 C 1.319565 1.359512 5.768204 10.032874 0.000000 11 C 2.201651 1.320671 5.661020 11.374900 2.088868 12 C 2.435518 3.602599 3.348187 10.005474 3.474980 13 C 3.281343 4.363572 2.969787 10.016408 4.256145 14 C 4.615345 5.856759 2.477450 10.048909 5.712104 15 C 5.708721 6.853054 3.164472 10.350834 6.722531 16 C 4.747854 6.427217 1.301705 8.885668 6.006984 17 C 6.097670 8.073943 2.308074 7.753215 7.414768 18 C 5.302626 7.401913 1.381215 6.860045 6.610468 19 C 8.298001 10.464761 6.488041 1.157927 9.188319 20 C 5.691432 7.916757 2.466481 5.385890 6.925711 21 C 6.608868 8.853416 3.731777 4.830893 7.807595 22 C 7.330437 9.584678 4.877065 3.508253 8.428064 23 C 7.241127 9.463490 5.082471 2.596093 8.246337 24 C 6.413643 8.592245 4.250739 3.508555 7.413903 25 C 5.582870 7.776356 2.869321 4.832105 6.708946 26 C 3.968109 4.256289 4.434196 11.372075 4.565790 27 C 4.310890 4.309628 5.216642 11.585038 4.639623 28 C 5.374825 4.839117 6.565108 12.913740 5.453286 29 C 6.067256 5.297950 7.223642 13.977480 6.132261 30 C 5.829160 5.250735 6.683881 13.809344 6.075880 31 C 4.846879 4.747705 5.348168 12.568952 5.340555 32 H 2.099626 2.152036 6.400932 9.769830 1.080737 33 H 3.229959 2.150793 6.133810 12.303053 3.150014 34 H 3.214714 4.975889 1.978540 8.181334 4.337547 35 H 5.108552 6.101403 3.321217 10.943640 6.142866 36 H 6.974016 8.972866 3.350899 7.706300 8.280135 37 H 6.979180 9.173086 4.068960 5.637104 8.202547 38 H 8.164652 10.402181 5.836393 3.487595 9.234578 39 H 6.665235 8.738599 4.893295 3.488201 7.544686 40 H 5.159781 7.246156 2.520733 5.647900 6.256329 41 H 4.110457 4.391624 4.985145 10.808864 4.448994 42 H 7.003763 6.004658 8.298736 14.987768 6.940099 43 H 6.625940 5.928619 7.431465 14.701766 6.849220 44 H 3.264235 3.971107 4.035037 10.905897 4.128823 45 H 2.521487 4.196607 2.733619 9.136798 3.756162 46 H 5.583323 6.871482 2.968428 9.613099 6.584651 47 H 6.623798 7.853587 3.464590 10.531442 7.699787 48 H 6.029633 6.830790 4.169468 11.308879 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550136 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914047 2.551042 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483359 17 C 7.216287 4.762570 4.810634 3.914175 4.677920 18 C 6.680901 4.355693 4.268618 3.669747 4.344308 19 C 10.414692 8.933261 8.936912 8.922544 9.254933 20 C 7.408195 5.334088 5.287160 4.936561 5.475489 21 C 8.397305 6.367014 6.524187 6.143352 6.765270 22 C 9.284215 7.446897 7.594053 7.342827 7.879615 23 C 9.285375 7.636676 7.628391 7.536964 7.918422 24 C 8.402720 6.804484 6.607830 6.599995 6.859473 25 C 7.418270 5.607351 5.350846 5.237084 5.548824 26 C 3.205118 2.506566 1.523982 2.531170 3.006494 27 C 3.592860 3.568771 2.536965 3.623760 3.675425 28 C 4.221183 4.698787 3.806975 4.768892 4.683820 29 C 4.521312 5.054415 4.348111 5.121330 5.137442 30 C 4.214171 4.367913 3.843128 4.414492 4.679887 31 C 3.558518 3.090517 2.553829 3.112255 3.643529 32 H 3.132467 4.460882 5.181554 6.618735 7.568327 33 H 1.081515 2.856864 3.537730 4.810494 5.840019 34 H 4.348836 2.645265 1.931026 2.509666 3.071928 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138790 5.719137 5.868592 4.950109 5.679094 37 H 8.632665 6.514221 6.807177 6.304172 7.042545 38 H 10.123104 8.306582 8.554145 8.274261 8.860698 39 H 8.657672 7.268997 6.957018 7.080259 7.202156 40 H 6.864953 5.126917 4.638947 4.612770 4.771670 41 H 3.906266 3.820706 2.739667 3.875079 3.819066 42 H 5.344952 6.099434 5.431046 6.173120 6.106525 43 H 4.867294 5.044426 4.688195 5.085134 5.397080 44 H 2.736064 1.091209 2.188959 2.810563 4.234379 45 H 3.312029 1.091442 2.178590 2.765465 4.188990 46 H 6.001378 4.198216 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319626 6.777513 27 C 4.886750 7.252601 6.585458 10.596487 7.417823 28 C 6.136801 8.537811 7.935505 11.943776 8.799180 29 C 6.574815 8.974336 8.560635 12.967999 9.573818 30 C 5.854490 8.179336 7.946962 12.750336 9.092496 31 C 4.506585 6.813970 6.585663 11.490563 7.752112 32 H 6.802742 8.040500 7.144888 9.018563 7.253470 33 H 5.688128 7.593704 7.199281 11.311415 8.078097 34 H 2.489412 4.245078 3.229228 7.127266 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818109 2.734902 2.724663 4.588571 2.160815 38 H 6.861875 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027394 2.685767 4.597589 2.150692 41 H 4.924950 7.180558 6.337320 9.864002 6.984306 42 H 7.639954 10.041079 9.638748 13.993087 10.647234 43 H 6.488288 8.720008 8.631025 13.624699 9.850631 44 H 3.342991 5.069740 4.941469 9.816852 6.063091 45 H 2.571646 3.923336 3.505806 8.053059 4.429485 46 H 2.756881 4.791194 4.174117 8.553920 5.068626 47 H 2.695086 4.494737 4.395858 9.426945 5.581241 48 H 3.437676 5.711747 5.399178 10.229331 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086660 9.048551 7.955423 6.740461 27 C 8.739145 9.657216 9.422717 8.216061 7.123678 28 C 10.121053 11.043105 10.790948 9.565949 8.494040 29 C 10.854826 11.875952 11.752530 10.585837 9.433794 30 C 10.305452 11.423962 11.461834 10.391291 9.153609 31 C 8.942489 10.082148 10.175683 9.154095 7.887118 32 H 8.053465 8.508960 8.218439 7.430858 6.913970 33 H 9.089917 10.064526 10.129279 9.234747 8.168157 34 H 5.155127 6.041668 5.872954 4.756772 3.573877 35 H 6.798195 8.069741 8.394609 7.545761 6.169695 36 H 2.924854 4.245391 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130280 8.762110 7.500377 6.509248 42 H 11.934127 12.945656 12.796117 11.610052 10.478234 43 H 11.013411 12.183976 12.307552 11.286141 10.016442 44 H 7.009670 8.170442 8.489834 7.732958 6.498106 45 H 5.364791 6.456128 6.741660 6.029212 4.846717 46 H 6.425421 7.411091 7.280389 6.125313 4.893915 47 H 6.780600 7.934261 8.075952 7.110776 5.798520 48 H 7.825694 8.926539 8.915955 7.805384 6.523554 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463559 6.245185 7.015542 7.070512 33 H 3.044795 3.539008 3.907034 3.884086 3.429563 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969729 5.021710 4.065966 36 H 7.287381 8.326589 9.605353 10.008498 9.167024 37 H 8.326584 9.166264 10.530227 11.147908 10.474816 38 H 10.060587 10.676154 12.062275 12.863728 12.365126 39 H 8.192046 8.270458 9.572220 10.686537 10.632272 40 H 5.930987 6.198399 7.549231 8.540927 8.353823 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969181 4.034985 45 H 3.457247 4.471189 5.688341 6.113774 5.417535 46 H 3.347476 3.694255 4.800374 5.516674 5.290035 47 H 4.007626 4.731027 5.656759 5.990228 5.435540 48 H 2.667862 3.178204 3.938774 4.281110 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966301 4.925181 0.000000 35 H 2.796647 7.125230 4.720378 3.515219 0.000000 36 H 7.805753 8.861662 8.518156 5.285761 5.201911 37 H 9.093291 8.518431 9.254991 5.684150 6.805444 38 H 11.009705 9.277484 10.904819 7.065706 8.938839 39 H 9.467735 7.466249 9.520657 5.037340 8.088526 40 H 7.143617 6.519900 7.581244 2.783130 5.628327 41 H 3.371841 5.124937 4.127966 3.185736 4.516325 42 H 3.388286 7.773957 4.646099 6.937072 6.028472 43 H 2.134547 7.863785 3.942473 6.556776 4.534101 44 H 2.799661 5.165071 2.694386 3.631113 2.580060 45 H 4.099121 4.604425 3.798658 2.526057 3.094570 46 H 4.288518 7.319745 6.177154 2.624146 3.062930 47 H 4.442090 8.545837 6.759367 3.894071 2.514813 48 H 3.111744 7.776606 5.647110 3.725559 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866671 10.172201 7.450050 5.536445 42 H 11.070709 12.230993 13.937772 11.671748 9.566043 43 H 9.655805 11.097068 13.091920 11.581379 9.260963 44 H 5.955777 7.009131 8.973043 8.261371 6.070416 45 H 4.829073 5.474598 7.277575 6.600978 4.538271 46 H 5.804385 6.861045 8.438306 6.353453 4.009294 47 H 5.388501 6.968892 8.867551 7.527548 5.133058 48 H 6.710699 8.105470 9.918247 8.070901 5.680725 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966490 4.506680 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522742 6.479688 6.126830 4.755436 4.377612 47 H 4.896009 6.910718 6.020190 4.915414 4.848548 48 H 3.518283 5.183664 4.622090 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926634943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000014 -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 4.66D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2036 87. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2037 58. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000123 -0.000002949 -0.000001165 2 9 -0.000001051 -0.000001303 -0.000000306 3 9 0.000000951 0.000002913 0.000000973 4 8 0.000000396 0.000000973 0.000000238 5 7 -0.000002092 0.000000619 0.000000923 6 7 -0.000002102 0.000001593 0.000001341 7 7 -0.000003004 0.000002261 0.000001770 8 7 0.000000766 -0.000000934 -0.000000703 9 7 0.000001331 0.000001210 0.000000196 10 6 -0.000002579 0.000002054 0.000001497 11 6 -0.000002373 0.000001270 0.000001090 12 6 -0.000001284 -0.000000148 0.000000264 13 6 -0.000000046 -0.000000193 0.000000078 14 6 0.000000496 -0.000001094 -0.000000590 15 6 0.000001813 -0.000000957 -0.000000944 16 6 0.000000250 -0.000001464 -0.000000771 17 6 0.000000115 -0.000002573 -0.000001154 18 6 0.000000344 -0.000001510 -0.000000710 19 6 0.000000987 0.000000859 -0.000000148 20 6 0.000000589 -0.000000909 -0.000000518 21 6 0.000000191 -0.000001454 -0.000000537 22 6 0.000000355 -0.000000869 -0.000000471 23 6 0.000001039 0.000000158 -0.000000135 24 6 0.000001385 0.000000719 -0.000000098 25 6 0.000001362 0.000000109 -0.000000290 26 6 0.000000055 0.000000391 0.000000142 27 6 0.000000419 0.000001498 0.000000511 28 6 0.000000701 0.000001817 0.000000471 29 6 0.000000011 0.000001181 0.000000559 30 6 -0.000000484 0.000000121 0.000000132 31 6 -0.000000429 -0.000000271 -0.000000026 32 1 -0.000002824 0.000002928 0.000002025 33 1 -0.000002615 0.000000828 0.000001091 34 1 0.000000509 0.000000546 0.000000098 35 1 0.000000151 -0.000001804 -0.000000730 36 1 0.000000036 -0.000003299 -0.000001378 37 1 -0.000000269 -0.000002276 -0.000000863 38 1 0.000000025 -0.000001282 -0.000000557 39 1 0.000001828 0.000001569 0.000000123 40 1 0.000001528 0.000000564 -0.000000208 41 1 0.000000873 0.000002017 0.000000618 42 1 0.000000142 0.000001511 0.000000565 43 1 -0.000000813 -0.000000458 0.000000040 44 1 -0.000001826 -0.000000936 0.000000221 45 1 -0.000001509 -0.000000604 0.000000167 46 1 0.000002261 -0.000000199 -0.000000718 47 1 0.000002320 -0.000001614 -0.000001317 48 1 0.000001948 -0.000000612 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001251 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 0.000000044 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 DE= -2.73D-12 DEPred=-1.38D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00100 0.00180 0.00252 0.00367 0.00570 Eigenvalues --- 0.00718 0.00997 0.01236 0.01410 0.01651 Eigenvalues --- 0.01751 0.01826 0.01919 0.02097 0.02103 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02204 Eigenvalues --- 0.02210 0.02212 0.02222 0.02235 0.02244 Eigenvalues --- 0.02267 0.02268 0.02287 0.02300 0.02407 Eigenvalues --- 0.02492 0.02757 0.03015 0.03662 0.04447 Eigenvalues --- 0.04863 0.04984 0.05136 0.05448 0.05566 Eigenvalues --- 0.05667 0.05960 0.06710 0.06978 0.07831 Eigenvalues --- 0.08190 0.08467 0.08723 0.09503 0.13068 Eigenvalues --- 0.14048 0.15645 0.15928 0.15968 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16016 Eigenvalues --- 0.16018 0.16059 0.16430 0.17524 0.17950 Eigenvalues --- 0.19032 0.20136 0.21815 0.22009 0.22408 Eigenvalues --- 0.22812 0.22992 0.23191 0.23627 0.24148 Eigenvalues --- 0.24446 0.24657 0.24843 0.24979 0.25069 Eigenvalues --- 0.25110 0.25291 0.25830 0.26422 0.27749 Eigenvalues --- 0.29161 0.29425 0.30332 0.30874 0.31293 Eigenvalues --- 0.33178 0.34158 0.34207 0.34553 0.34591 Eigenvalues --- 0.34680 0.34942 0.35109 0.35401 0.35488 Eigenvalues --- 0.35501 0.35509 0.35549 0.35594 0.35608 Eigenvalues --- 0.35764 0.35912 0.36107 0.36826 0.37969 Eigenvalues --- 0.39379 0.39440 0.40319 0.42502 0.42727 Eigenvalues --- 0.43042 0.44060 0.45736 0.45838 0.46446 Eigenvalues --- 0.46925 0.46989 0.47295 0.47678 0.48068 Eigenvalues --- 0.48524 0.49613 0.50239 0.51238 0.52454 Eigenvalues --- 0.53281 0.53795 0.54534 0.56762 0.60143 Eigenvalues --- 0.64800 0.68278 1.30435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.62455414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00396145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 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 0.000191 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.379695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947557 6.664952 2 9 0 -2.011516 10.803113 2.889709 3 9 0 2.350460 9.529462 -0.057372 4 8 0 1.107034 8.410709 4.442238 5 7 0 1.134140 11.170733 5.057498 6 7 0 2.182686 10.901485 5.860918 7 7 0 2.701699 12.555653 4.412693 8 7 0 -0.483062 7.355939 6.490669 9 7 0 3.712665 4.224885 12.039330 10 6 0 3.095449 11.756100 5.439314 11 6 0 1.462181 12.153012 4.199045 12 6 0 -0.086768 10.392964 5.137916 13 6 0 -0.044991 9.172823 4.182702 14 6 0 -1.330234 8.307952 4.366119 15 6 0 -1.303540 7.079360 3.446979 16 6 0 -1.463242 7.860852 5.798754 17 6 0 -2.194680 7.256019 8.035851 18 6 0 -0.875991 7.013171 7.769681 19 6 0 2.938064 4.698203 11.320473 20 6 0 0.107478 6.424445 8.696822 21 6 0 -0.142973 6.372033 10.074304 22 6 0 0.779615 5.803813 10.938401 23 6 0 1.975758 5.285710 10.427655 24 6 0 2.242380 5.340169 9.055314 25 6 0 1.310158 5.907479 8.199270 26 6 0 0.061085 9.664468 2.744108 27 6 0 1.175307 9.353178 1.965827 28 6 0 1.265857 9.842485 0.671821 29 6 0 0.286651 10.640989 0.103417 30 6 0 -0.829848 10.957583 0.870864 31 6 0 -0.920230 10.467483 2.162835 32 1 0 4.075867 11.808893 5.890960 33 1 0 0.774529 12.537135 3.457925 34 1 0 0.973779 7.975279 5.303801 35 1 0 -2.195495 8.928227 4.118755 36 1 0 -2.751189 7.051545 8.938418 37 1 0 -1.057049 6.792621 10.479361 38 1 0 0.584422 5.766370 12.004038 39 1 0 3.171354 4.937379 8.667852 40 1 0 1.505786 5.947151 7.134003 41 1 0 1.965627 8.736385 2.373640 42 1 0 0.400018 11.002607 -0.911424 43 1 0 -1.629129 11.578380 0.483651 44 1 0 -0.935045 11.038175 4.903683 45 1 0 -0.171321 10.052944 6.171590 46 1 0 -0.415603 6.478942 3.655586 47 1 0 -2.191398 6.465166 3.611211 48 1 0 -1.283075 7.385983 2.398804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828254 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660514 4.226026 4.800438 0.000000 5 N 5.455234 3.837917 5.507731 2.827899 0.000000 6 N 5.987532 5.140923 6.077562 3.061641 1.348119 7 N 7.641751 5.254072 5.409499 4.441214 2.188838 8 N 2.555509 5.214029 7.458544 2.799467 4.384288 9 N 9.343828 12.639419 13.278718 9.056835 10.180353 10 C 7.260327 5.787034 5.977163 4.017411 2.082106 11 C 6.583998 3.950083 5.078301 3.766975 1.345148 12 C 4.072436 2.987861 5.803166 2.416292 1.449831 13 C 4.022162 2.863023 4.882992 1.405467 2.479368 14 C 2.842629 2.978214 5.882760 2.440620 3.840138 15 C 3.723308 3.831203 5.624517 2.928122 5.027464 16 C 1.734122 4.173733 7.184900 2.957837 4.272139 17 C 1.716959 6.252856 9.556521 5.014846 5.939413 18 C 2.539534 6.282293 8.832013 4.117934 5.355548 19 C 8.188716 11.525886 12.375043 8.027795 9.185458 20 C 3.984517 7.575317 9.555522 4.800609 6.068441 21 C 4.696666 8.645480 10.901258 6.118733 7.058816 22 C 6.071687 9.877492 11.715589 7.007371 7.969602 23 C 6.755367 10.156807 11.317492 6.807754 8.011267 24 C 6.293535 9.271142 10.030099 5.656651 7.155851 25 C 4.977567 7.949351 9.075964 4.519149 6.132174 26 C 5.240809 2.369259 3.620463 2.355752 2.961766 27 C 6.417427 3.621010 2.346358 2.650569 3.586591 28 C 7.575742 4.072224 1.343901 4.036242 4.584295 29 C 7.801843 3.615423 2.349607 4.946973 5.053888 30 C 6.868929 2.344342 3.607701 4.795079 4.629318 31 C 5.549064 1.353477 4.062833 3.679102 3.618573 32 H 8.065671 6.861147 6.599658 4.739243 3.123406 33 H 6.731909 3.330428 4.887430 4.255211 2.134246 34 H 4.165569 4.768278 5.749166 0.974498 3.208942 35 H 2.834421 2.249355 6.202195 3.358447 4.122687 36 H 2.452826 7.155994 10.634431 6.078556 6.864768 37 H 4.417732 8.637006 11.407198 6.614252 7.305189 38 H 6.771102 10.732133 12.757640 8.027857 8.818376 39 H 7.120634 9.729127 9.893969 5.846473 7.485960 40 H 4.918530 7.346142 8.078508 3.670657 5.633454 41 H 6.582496 4.511692 2.585902 2.263259 3.717595 42 H 8.834303 4.505986 2.589167 5.989950 6.016247 43 H 7.291821 2.556634 4.508647 5.761175 5.359282 44 H 4.094717 2.295677 6.138633 3.359553 2.079124 45 H 3.531245 3.836641 6.740429 2.705880 2.048142 46 H 4.207434 4.672469 5.544622 2.582435 5.136144 47 H 3.481126 4.401216 6.593700 3.918597 5.940818 48 H 4.619268 3.528228 4.881586 3.307312 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480367 6.441871 0.000000 9 N 9.224457 11.339724 7.628582 0.000000 10 C 1.319565 1.359512 5.768232 10.032964 0.000000 11 C 2.201651 1.320671 5.661043 11.374970 2.088868 12 C 2.435517 3.602599 3.348210 10.005519 3.474979 13 C 3.281345 4.363570 2.969795 10.016421 4.256143 14 C 4.615348 5.856758 2.477447 10.048903 5.712104 15 C 5.708722 6.853052 3.164448 10.350789 6.722529 16 C 4.747852 6.427211 1.301705 8.885666 6.006980 17 C 6.097630 8.073904 2.308075 7.753216 7.414728 18 C 5.302628 7.401914 1.381215 6.860045 6.610470 19 C 8.298074 10.464836 6.488040 1.157927 9.188400 20 C 5.691461 7.916783 2.466481 5.385889 6.925740 21 C 6.608876 8.853426 3.731779 4.830893 7.807604 22 C 7.330464 9.584707 4.877065 3.508254 8.428094 23 C 7.241190 9.463552 5.082470 2.596092 8.246405 24 C 6.413732 8.592328 4.250737 3.508555 7.413997 25 C 5.582947 7.776424 2.869319 4.832104 6.709023 26 C 3.968111 4.256286 4.434199 11.372083 4.565788 27 C 4.310894 4.309626 5.216641 11.585036 4.639622 28 C 5.374829 4.839116 6.565107 12.913736 5.453285 29 C 6.067259 5.297949 7.223642 13.977482 6.132260 30 C 5.829163 5.250734 6.683884 13.809355 6.075880 31 C 4.846882 4.747703 5.348174 12.568966 5.340554 32 H 2.099626 2.152036 6.400960 9.769932 1.080737 33 H 3.229959 2.150793 6.133829 12.303116 3.150014 34 H 3.214734 4.975902 1.978541 8.181340 4.337563 35 H 5.108557 6.101404 3.321219 10.943642 6.142868 36 H 6.973963 8.972813 3.350900 7.706301 8.280080 37 H 6.979159 9.173069 4.068962 5.637104 8.202526 38 H 8.164667 10.402199 5.836394 3.487596 9.234594 39 H 6.665351 8.738709 4.893292 3.488199 7.544811 40 H 5.159880 7.246242 2.520729 5.647899 6.256427 41 H 4.110460 4.391622 4.985141 10.808855 4.448992 42 H 7.003767 6.004657 8.298735 14.987768 6.940099 43 H 6.625943 5.928618 7.431470 14.701782 6.849220 44 H 3.264234 3.971110 4.035056 10.905943 4.128825 45 H 2.521485 4.196608 2.733647 9.136848 3.756162 46 H 5.583322 6.871478 2.968396 9.613041 6.584647 47 H 6.623800 7.853585 3.464559 10.531383 7.699785 48 H 6.029635 6.830788 4.169447 11.308834 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754995 2.547382 1.559965 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435053 2.956853 2.518794 1.506663 2.483361 17 C 7.216249 4.762536 4.810619 3.914175 4.677936 18 C 6.680902 4.355693 4.268615 3.669745 4.344298 19 C 10.414756 8.933303 8.936924 8.922538 9.254891 20 C 7.408218 5.334106 5.287164 4.936558 5.475466 21 C 8.397315 6.367022 6.524185 6.143350 6.765254 22 C 9.284242 7.446915 7.594055 7.342824 7.879591 23 C 9.285428 7.636713 7.628401 7.536959 7.918384 24 C 8.402790 6.804533 6.607847 6.599989 6.859427 25 C 7.418328 5.607394 5.350861 5.237078 5.548782 26 C 3.205115 2.506569 1.523982 2.531171 3.006495 27 C 3.592859 3.568773 2.536965 3.623759 3.675424 28 C 4.221183 4.698791 3.806975 4.768891 4.683820 29 C 4.521311 5.054419 4.348111 5.121329 5.137443 30 C 4.214171 4.367917 3.843129 4.414492 4.679890 31 C 3.558516 3.090521 2.553831 3.112256 3.643533 32 H 3.132467 4.460881 5.181553 6.618735 7.568325 33 H 1.081515 2.856864 3.537727 4.810492 5.840017 34 H 4.348847 2.645275 1.931027 2.509660 3.071911 35 H 4.876913 2.762404 2.165314 1.092981 2.159902 36 H 8.138740 5.719093 5.868573 4.950110 5.679116 37 H 8.632652 6.514212 6.807168 6.304172 7.042540 38 H 10.123121 8.306594 8.554144 8.274259 8.860677 39 H 8.657763 7.269058 6.957041 7.080251 7.202102 40 H 6.865026 5.126972 4.638970 4.612761 4.771619 41 H 3.906264 3.820707 2.739666 3.875077 3.819062 42 H 5.344952 6.099438 5.431047 6.173119 6.106526 43 H 4.867294 5.044430 4.688196 5.085135 5.397083 44 H 2.736068 1.091209 2.188960 2.810563 4.234382 45 H 3.312031 1.091442 2.178589 2.765466 4.188989 46 H 6.001374 4.198215 2.769874 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169643 1.092016 48 H 5.788080 4.239791 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608799 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455046 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539915 4.939361 3.765106 2.455003 2.421152 25 C 4.155705 3.758877 2.487237 3.722141 1.400446 26 C 3.861019 6.236317 5.758808 10.319633 6.777515 27 C 4.886748 7.252591 6.585452 10.596485 7.417818 28 C 6.136799 8.537802 7.935499 11.943773 8.799175 29 C 6.574812 8.974327 8.560631 12.968000 9.573816 30 C 5.854488 8.179327 7.946961 12.750346 9.092499 31 C 4.506583 6.813959 6.585662 11.490576 7.752117 32 H 6.802739 8.040460 7.144889 9.018654 7.253500 33 H 5.688121 7.593668 7.199280 11.311472 8.078117 34 H 2.489406 4.245064 3.229221 7.127270 3.829903 35 H 2.120821 4.259099 4.328717 9.803636 5.703622 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734901 2.724664 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185297 5.879612 4.636445 2.673579 3.405810 40 H 3.776276 4.027395 2.685767 4.597589 2.150692 41 H 4.924947 7.180548 6.337311 9.863993 6.984297 42 H 7.639951 10.041072 9.638744 13.993087 10.647232 43 H 6.488286 8.719999 8.631025 13.624712 9.850636 44 H 3.342981 5.069701 4.941466 9.816894 6.063107 45 H 2.571640 3.923294 3.505805 8.053106 4.429507 46 H 2.756882 4.791210 4.174103 8.553865 5.068594 47 H 2.695088 4.494764 4.395848 9.426890 5.581212 48 H 3.437677 5.711761 5.399169 10.229289 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386971 0.000000 26 C 8.038255 9.086660 9.048557 7.955434 6.740470 27 C 8.739135 9.657207 9.422715 8.216064 7.123681 28 C 10.121044 11.043096 10.790944 9.565950 8.494041 29 C 10.854822 11.875949 11.752531 10.585841 9.433797 30 C 10.305454 11.423967 11.461842 10.391301 9.153617 31 C 8.942493 10.082155 10.175695 9.154109 7.887129 32 H 8.053473 8.508991 8.218514 7.430962 6.914053 33 H 9.089926 10.064550 10.129326 9.234807 8.168206 34 H 5.155118 6.041663 5.872957 4.756785 3.573890 35 H 6.798201 8.069747 8.394612 7.545761 6.169694 36 H 2.924853 4.245391 5.261181 5.279981 4.283663 37 H 1.084666 2.135835 3.386941 3.876050 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326859 9.130264 8.762101 7.500375 6.509248 42 H 11.934123 12.945652 12.796116 11.610054 10.478236 43 H 11.013416 12.183984 12.307564 11.286153 10.016451 44 H 7.009678 8.170461 8.489870 7.733003 6.498144 45 H 5.364800 6.456150 6.741702 6.029267 4.846766 46 H 6.425395 7.411056 7.280339 6.125254 4.893862 47 H 6.780582 7.934231 8.075904 7.110715 5.798465 48 H 7.825678 8.926515 8.915918 7.805339 6.523514 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533508 5.463558 6.245185 7.015541 7.070512 33 H 3.044791 3.539006 3.907035 3.884086 3.429562 34 H 3.199749 3.616806 5.002700 5.884059 5.638983 35 H 2.742966 4.022187 4.969727 5.021707 4.065965 36 H 7.287367 8.326578 9.605344 10.008487 9.167012 37 H 8.326577 9.166250 10.530215 11.147901 10.474815 38 H 10.060585 10.676143 12.062265 12.863723 12.365129 39 H 8.192062 8.270467 9.572225 10.686544 10.632285 40 H 5.931002 6.198409 7.549238 8.540933 8.353832 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746472 3.990463 4.917550 4.969191 4.034996 45 H 3.457248 4.471189 5.688343 6.113777 5.417539 46 H 3.347477 3.694254 4.800374 5.516675 5.290038 47 H 4.007628 4.731025 5.656758 5.990229 5.435543 48 H 2.667864 3.178202 3.938773 4.281111 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972024 4.165193 0.000000 34 H 4.434412 4.966317 4.925189 0.000000 35 H 2.796647 7.125233 4.720377 3.515216 0.000000 36 H 7.805739 8.861606 8.518109 5.285746 5.201911 37 H 9.093291 8.518407 9.254982 5.684133 6.805453 38 H 11.009710 9.277500 10.904836 7.065696 8.938847 39 H 9.467753 7.466390 9.520735 5.037362 8.088524 40 H 7.143630 6.520007 7.581304 2.783159 5.628323 41 H 3.371840 5.124935 4.127965 3.185731 4.516322 42 H 3.388286 7.773956 4.646100 6.937070 6.028469 43 H 2.134547 7.863785 3.942472 6.556776 4.534100 44 H 2.799670 5.165072 2.694390 3.631120 2.580063 45 H 4.099125 4.604424 3.798660 2.526065 3.094576 46 H 4.288521 7.319740 6.177151 2.624123 3.062930 47 H 4.442094 8.545835 6.759366 3.894053 2.514814 48 H 3.111749 7.776603 5.647109 3.725543 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294396 4.960129 4.302277 0.000000 40 H 4.753676 4.298182 4.959722 2.479204 0.000000 41 H 8.257320 8.866651 10.172182 7.450055 5.536454 42 H 11.070699 12.230986 13.937767 11.671753 9.566047 43 H 9.655793 11.097071 13.091929 11.581393 9.260972 44 H 5.955727 7.009123 8.973057 8.261428 6.070461 45 H 4.829021 5.474588 7.277590 6.601045 4.538332 46 H 5.804408 6.861032 8.438274 6.353384 4.009230 47 H 5.388538 6.968893 8.867528 7.527474 5.132989 48 H 6.710720 8.105466 9.918227 8.070847 5.680677 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484780 5.966500 4.506690 0.000000 45 H 4.552395 7.169197 6.066697 1.778073 0.000000 46 H 3.522739 6.479689 6.126833 4.755436 4.377607 47 H 4.896005 6.910719 6.020194 4.915416 4.848547 48 H 3.518279 5.183665 4.622095 4.442303 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722492 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925491210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000050 0.000019 -0.000015 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 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3025 2460. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000033 -0.000003036 -0.000001374 2 9 -0.000000786 -0.000001374 -0.000000221 3 9 0.000001295 0.000002823 0.000000724 4 8 0.000000647 0.000000645 0.000000174 5 7 -0.000001784 0.000001150 0.000000868 6 7 -0.000001922 0.000000910 0.000000886 7 7 -0.000002547 0.000001951 0.000001437 8 7 0.000000412 -0.000000795 -0.000000285 9 7 0.000001233 0.000001327 0.000000151 10 6 -0.000003019 0.000002692 0.000001993 11 6 -0.000002819 0.000001064 0.000001483 12 6 -0.000001584 -0.000000638 0.000000207 13 6 -0.000000380 0.000000357 -0.000000196 14 6 0.000000631 -0.000001062 -0.000000651 15 6 0.000001891 -0.000000758 -0.000000754 16 6 0.000000604 -0.000001620 -0.000000777 17 6 0.000000191 -0.000002712 -0.000001218 18 6 0.000000543 -0.000001561 -0.000000674 19 6 0.000001286 0.000000625 0.000000051 20 6 0.000000697 -0.000000956 -0.000000556 21 6 0.000000179 -0.000001422 -0.000000875 22 6 0.000000609 -0.000001011 -0.000000498 23 6 0.000000791 0.000000310 -0.000000219 24 6 0.000001433 0.000000688 0.000000117 25 6 0.000000935 0.000000280 -0.000000230 26 6 -0.000000179 0.000000448 0.000000215 27 6 0.000000664 0.000001474 0.000000357 28 6 0.000000105 0.000001943 0.000001014 29 6 0.000000212 0.000001166 0.000000294 30 6 -0.000000363 0.000000071 0.000000182 31 6 -0.000000619 -0.000000250 0.000000244 32 1 -0.000002808 0.000002942 0.000001954 33 1 -0.000002569 0.000000846 0.000001038 34 1 0.000000519 0.000000516 0.000000191 35 1 0.000000090 -0.000001642 -0.000000775 36 1 0.000000052 -0.000003281 -0.000001367 37 1 -0.000000296 -0.000002279 -0.000000885 38 1 0.000000068 -0.000001304 -0.000000563 39 1 0.000001803 0.000001603 0.000000162 40 1 0.000001512 0.000000591 -0.000000207 41 1 0.000000854 0.000002037 0.000000541 42 1 0.000000089 0.000001514 0.000000617 43 1 -0.000000794 -0.000000455 0.000000033 44 1 -0.000001918 -0.000000803 0.000000000 45 1 -0.000001422 -0.000000536 0.000000214 46 1 0.000002264 -0.000000213 -0.000000728 47 1 0.000002225 -0.000001655 -0.000001314 48 1 0.000001941 -0.000000610 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000096 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 69 DE= 1.46D-11 DEPred=-1.38D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00222 0.00245 0.00356 0.00534 Eigenvalues --- 0.00726 0.00984 0.01234 0.01464 0.01654 Eigenvalues --- 0.01755 0.01833 0.01924 0.02098 0.02105 Eigenvalues --- 0.02152 0.02160 0.02193 0.02194 0.02205 Eigenvalues --- 0.02210 0.02213 0.02225 0.02234 0.02246 Eigenvalues --- 0.02266 0.02267 0.02287 0.02309 0.02402 Eigenvalues --- 0.02492 0.02772 0.03036 0.03603 0.04468 Eigenvalues --- 0.04861 0.04954 0.05192 0.05426 0.05574 Eigenvalues --- 0.05660 0.05977 0.06728 0.07015 0.07207 Eigenvalues --- 0.07831 0.08496 0.08721 0.09485 0.12939 Eigenvalues --- 0.14241 0.15595 0.15907 0.15960 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16014 Eigenvalues --- 0.16019 0.16038 0.16434 0.17271 0.17926 Eigenvalues --- 0.18916 0.19947 0.21829 0.22010 0.22213 Eigenvalues --- 0.22748 0.23046 0.23224 0.23652 0.24130 Eigenvalues --- 0.24573 0.24670 0.24820 0.24922 0.25087 Eigenvalues --- 0.25119 0.25293 0.25857 0.26345 0.27562 Eigenvalues --- 0.29096 0.29386 0.30271 0.30810 0.31362 Eigenvalues --- 0.33224 0.34104 0.34442 0.34560 0.34614 Eigenvalues --- 0.34675 0.34877 0.35167 0.35364 0.35485 Eigenvalues --- 0.35492 0.35507 0.35545 0.35585 0.35607 Eigenvalues --- 0.35765 0.35916 0.36083 0.36682 0.37837 Eigenvalues --- 0.39243 0.39499 0.40286 0.42490 0.42721 Eigenvalues --- 0.43101 0.43948 0.45703 0.45837 0.46492 Eigenvalues --- 0.46888 0.46999 0.47255 0.47632 0.48033 Eigenvalues --- 0.48385 0.49330 0.50064 0.50414 0.52423 Eigenvalues --- 0.53311 0.53768 0.54545 0.56787 0.60159 Eigenvalues --- 0.64861 0.68319 1.30458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.32370436D-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: 0.28504 0.71496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 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3.14080 D97 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000030 0.000004 NO Predicted change in Energy=-3.711542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947502 6.664932 2 9 0 -2.011510 10.803129 2.889725 3 9 0 2.350444 9.529465 -0.057383 4 8 0 1.107027 8.410690 4.442224 5 7 0 1.134160 11.170711 5.057501 6 7 0 2.182705 10.901446 5.860916 7 7 0 2.701729 12.555620 4.412701 8 7 0 -0.483063 7.355947 6.490670 9 7 0 3.712681 4.224951 12.039353 10 6 0 3.095474 11.756057 5.439316 11 6 0 1.462206 12.152992 4.199054 12 6 0 -0.086756 10.392952 5.137918 13 6 0 -0.044993 9.172815 4.182698 14 6 0 -1.330241 8.307955 4.366117 15 6 0 -1.303565 7.079370 3.446968 16 6 0 -1.463247 7.860844 5.798749 17 6 0 -2.194696 7.255969 8.035832 18 6 0 -0.875998 7.013157 7.769674 19 6 0 2.938076 4.698255 11.320489 20 6 0 0.107476 6.424447 8.696821 21 6 0 -0.142988 6.372021 10.074300 22 6 0 0.779605 5.803816 10.938403 23 6 0 1.975765 5.285745 10.427666 24 6 0 2.242399 5.340219 9.055327 25 6 0 1.310172 5.907512 8.199277 26 6 0 0.061081 9.664469 2.744107 27 6 0 1.175297 9.353175 1.965819 28 6 0 1.265846 9.842491 0.671816 29 6 0 0.286644 10.641006 0.103421 30 6 0 -0.829850 10.957603 0.870876 31 6 0 -0.920230 10.467495 2.162844 32 1 0 4.075895 11.808839 5.890959 33 1 0 0.774556 12.537127 3.457939 34 1 0 0.973777 7.975268 5.303792 35 1 0 -2.195499 8.928240 4.118763 36 1 0 -2.751209 7.051474 8.938391 37 1 0 -1.057077 6.792585 10.479351 38 1 0 0.584403 5.766362 12.004038 39 1 0 3.171387 4.937453 8.667872 40 1 0 1.505810 5.947196 7.134013 41 1 0 1.965615 8.736374 2.373625 42 1 0 0.400009 11.002630 -0.911417 43 1 0 -1.629128 11.578409 0.483670 44 1 0 -0.935026 11.038173 4.903688 45 1 0 -0.171310 10.052929 6.171591 46 1 0 -0.415633 6.478941 3.655564 47 1 0 -2.191429 6.465183 3.611199 48 1 0 -1.283105 7.386000 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828272 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455274 3.837918 5.507728 2.827900 0.000000 6 N 5.987570 5.140923 6.077560 3.061640 1.348119 7 N 7.641792 5.254076 5.409498 4.441215 2.188838 8 N 2.555509 5.214021 7.458548 2.799464 4.384268 9 N 9.343828 12.639402 13.278726 9.056832 10.180305 10 C 7.260365 5.787035 5.977164 4.017412 2.082106 11 C 6.584039 3.950086 5.078299 3.766976 1.345147 12 C 4.072475 2.987859 5.803164 2.416293 1.449831 13 C 4.022178 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723282 3.831199 5.624520 2.928123 5.027464 16 C 1.734122 4.173734 7.184902 2.957838 4.272142 17 C 1.716959 6.252864 9.556527 5.014855 5.939439 18 C 2.539534 6.282291 8.832019 4.117938 5.355546 19 C 8.188716 11.525870 12.375051 8.027792 9.185413 20 C 3.984517 7.575309 9.555528 4.800610 6.068422 21 C 4.696666 8.645473 10.901269 6.118741 7.058810 22 C 6.071687 9.877482 11.715600 7.007377 7.969584 23 C 6.755367 10.156792 11.317499 6.807753 8.011229 24 C 6.293535 9.271126 10.030102 5.656641 7.155798 25 C 4.977567 7.949338 9.075965 4.519139 6.132128 26 C 5.240820 2.369259 3.620463 2.355752 2.961766 27 C 6.417435 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036242 4.584293 29 C 7.801851 3.615423 2.349607 4.946974 5.053887 30 C 6.868939 2.344342 3.607701 4.795079 4.629317 31 C 5.549077 1.353477 4.062833 3.679102 3.618573 32 H 8.065709 6.861149 6.599659 4.739243 3.123406 33 H 6.731949 3.330433 4.887427 4.255213 2.134246 34 H 4.165580 4.768276 5.749168 0.974498 3.208930 35 H 2.834423 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156006 10.634437 6.078567 6.864802 37 H 4.417731 8.637003 11.407211 6.614266 7.305201 38 H 6.771102 10.732123 12.757653 8.027866 8.818367 39 H 7.120635 9.729109 9.893968 5.846457 7.485892 40 H 4.918531 7.346128 8.078504 3.670634 5.633394 41 H 6.582503 4.511691 2.585901 2.263260 3.717594 42 H 8.834309 4.505986 2.589167 5.989950 6.016246 43 H 7.291833 2.556634 4.508647 5.761175 5.359282 44 H 4.094764 2.295672 6.138627 3.359553 2.079124 45 H 3.531289 3.836637 6.740429 2.705884 2.048142 46 H 4.207408 4.672465 5.544624 2.582438 5.136146 47 H 3.481084 4.401212 6.593703 3.918598 5.940818 48 H 4.619244 3.528222 4.881590 3.307314 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480343 6.441852 0.000000 9 N 9.224397 11.339660 7.628583 0.000000 10 C 1.319565 1.359512 5.768209 10.032895 0.000000 11 C 2.201651 1.320671 5.661026 11.374917 2.088868 12 C 2.435517 3.602599 3.348193 10.005486 3.474979 13 C 3.281344 4.363571 2.969789 10.016411 4.256144 14 C 4.615346 5.856758 2.477449 10.048907 5.712103 15 C 5.708721 6.853053 3.164466 10.350822 6.722530 16 C 4.747852 6.427214 1.301705 8.885667 6.006981 17 C 6.097656 8.073931 2.308075 7.753216 7.414755 18 C 5.302624 7.401912 1.381215 6.860045 6.610466 19 C 8.298019 10.464778 6.488041 1.157927 9.188338 20 C 5.691437 7.916762 2.466481 5.385890 6.925716 21 C 6.608869 8.853418 3.731778 4.830892 7.807596 22 C 7.330443 9.584685 4.877065 3.508253 8.428071 23 C 7.241141 9.463504 5.082471 2.596092 8.246352 24 C 6.413664 8.592263 4.250738 3.508555 7.413923 25 C 5.582887 7.776370 2.869320 4.832105 6.708962 26 C 3.968111 4.256288 4.434197 11.372077 4.565790 27 C 4.310892 4.309626 5.216642 11.585037 4.639623 28 C 5.374828 4.839116 6.565108 12.913739 5.453286 29 C 6.067258 5.297950 7.223642 13.977480 6.132262 30 C 5.829163 5.250736 6.683882 13.809347 6.075882 31 C 4.846881 4.747706 5.348170 12.568956 5.340556 32 H 2.099626 2.152036 6.400937 9.769853 1.080737 33 H 3.229959 2.150793 6.133815 12.303069 3.150014 34 H 3.214718 4.975890 1.978540 8.181336 4.337549 35 H 5.108553 6.101404 3.321217 10.943640 6.142866 36 H 6.973998 8.972849 3.350900 7.706301 8.280116 37 H 6.979175 9.173082 4.068961 5.637104 8.202542 38 H 8.164656 10.402187 5.836393 3.487595 9.234582 39 H 6.665262 8.738622 4.893294 3.488200 7.544713 40 H 5.159802 7.246173 2.520731 5.647899 6.256348 41 H 4.110458 4.391621 4.985144 10.808861 4.448992 42 H 7.003766 6.004659 8.298735 14.987768 6.940101 43 H 6.625943 5.928621 7.431466 14.701771 6.849222 44 H 3.264235 3.971109 4.035042 10.905910 4.128824 45 H 2.521486 4.196607 2.733626 9.136812 3.756162 46 H 5.583323 6.871480 2.968419 9.613083 6.584649 47 H 6.623798 7.853586 3.464581 10.531425 7.699786 48 H 6.029634 6.830790 4.169462 11.308867 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435057 2.956857 2.518796 1.506663 2.483360 17 C 7.216275 4.762560 4.810630 3.914175 4.677924 18 C 6.680900 4.355693 4.268617 3.669747 4.344305 19 C 10.414707 8.933273 8.936915 8.922542 9.254921 20 C 7.408200 5.334093 5.287161 4.936560 5.475483 21 C 8.397308 6.367018 6.524188 6.143352 6.765266 22 C 9.284223 7.446903 7.594054 7.342827 7.879609 23 C 9.285387 7.636687 7.628394 7.536963 7.918412 24 C 8.402736 6.804496 6.607834 6.599993 6.859461 25 C 7.418282 5.607361 5.350849 5.237082 5.548813 26 C 3.205117 2.506567 1.523982 2.531171 3.006494 27 C 3.592858 3.568771 2.536965 3.623760 3.675425 28 C 4.221182 4.698788 3.806975 4.768892 4.683821 29 C 4.521312 5.054416 4.348111 5.121330 5.137443 30 C 4.214172 4.367914 3.843129 4.414492 4.679888 31 C 3.558519 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460881 5.181553 6.618734 7.568326 33 H 1.081515 2.856864 3.537729 4.810494 5.840019 34 H 4.348837 2.645267 1.931026 2.509665 3.071925 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138775 5.719124 5.868586 4.950109 5.679100 37 H 8.632663 6.514221 6.807176 6.304173 7.042543 38 H 10.123109 8.306587 8.554146 8.274261 8.860692 39 H 8.657692 7.269012 6.957023 7.080257 7.202142 40 H 6.864968 5.126929 4.638951 4.612767 4.771657 41 H 3.906263 3.820706 2.739667 3.875079 3.819066 42 H 5.344953 6.099435 5.431046 6.173120 6.106526 43 H 4.867296 5.044427 4.688195 5.085135 5.397080 44 H 2.736066 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188989 46 H 6.001376 4.198216 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155706 3.758876 2.487237 3.722141 1.400446 26 C 3.861021 6.236325 5.758811 10.319628 6.777514 27 C 4.886750 7.252598 6.585456 10.596486 7.417821 28 C 6.136800 8.537808 7.935503 11.943775 8.799178 29 C 6.574814 8.974333 8.560634 12.967999 9.573818 30 C 5.854490 8.179333 7.946962 12.750338 9.092497 31 C 4.506585 6.813967 6.585663 11.490567 7.752114 32 H 6.802739 8.040486 7.144885 9.018583 7.253474 33 H 5.688126 7.593694 7.199280 11.311429 8.078102 34 H 2.489410 4.245074 3.229226 7.127267 3.829904 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818110 2.734902 2.724663 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673580 3.405810 40 H 3.776278 4.027395 2.685767 4.597589 2.150692 41 H 4.924949 7.180555 6.337317 9.863999 6.984303 42 H 7.639953 10.041077 9.638747 13.993087 10.647233 43 H 6.488287 8.720006 8.631025 13.624702 9.850632 44 H 3.342988 5.069729 4.941469 9.816864 6.063096 45 H 2.571644 3.923323 3.505805 8.053072 4.429491 46 H 2.756881 4.791199 4.174114 8.553905 5.068617 47 H 2.695086 4.494744 4.395856 9.426930 5.581233 48 H 3.437677 5.711751 5.399176 10.229320 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086660 9.048553 7.955425 6.740463 27 C 8.739143 9.657214 9.422716 8.216060 7.123678 28 C 10.121051 11.043103 10.790946 9.565948 8.494039 29 C 10.854826 11.875952 11.752530 10.585837 9.433793 30 C 10.305453 11.423964 11.461836 10.391293 9.153610 31 C 8.942491 10.082151 10.175686 9.154098 7.887120 32 H 8.053465 8.508966 8.218455 7.430880 6.913986 33 H 9.089920 10.064533 10.129291 9.234761 8.168168 34 H 5.155125 6.041667 5.872955 4.756775 3.573879 35 H 6.798197 8.069743 8.394609 7.545761 6.169694 36 H 2.924853 4.245391 5.261181 5.279981 4.283662 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130276 8.762107 7.500375 6.509247 42 H 11.934127 12.945656 12.796116 11.610052 10.478234 43 H 11.013413 12.183979 12.307555 11.286144 10.016444 44 H 7.009674 8.170448 8.489844 7.732970 6.498115 45 H 5.364795 6.456136 6.741672 6.029226 4.846729 46 H 6.425414 7.411082 7.280375 6.125298 4.893901 47 H 6.780595 7.934252 8.075939 7.110760 5.798506 48 H 7.825689 8.926533 8.915945 7.805372 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463558 6.245186 7.015544 7.070514 33 H 3.044794 3.539006 3.907033 3.884086 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022189 4.969729 5.021710 4.065966 36 H 7.287377 8.326586 9.605350 10.008495 9.167020 37 H 8.326584 9.166261 10.530225 11.147908 10.474818 38 H 10.060587 10.676152 12.062273 12.863728 12.365128 39 H 8.192049 8.270459 9.572220 10.686537 10.632274 40 H 5.930989 6.198400 7.549231 8.540927 8.353824 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347476 3.694255 4.800374 5.516674 5.290036 47 H 4.007627 4.731027 5.656760 5.990229 5.435541 48 H 2.667863 3.178205 3.938775 4.281111 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966302 4.925182 0.000000 35 H 2.796647 7.125230 4.720379 3.515218 0.000000 36 H 7.805749 8.861642 8.518143 5.285757 5.201911 37 H 9.093293 8.518424 9.254992 5.684146 6.805447 38 H 11.009708 9.277487 10.904825 7.065704 8.938841 39 H 9.467739 7.466279 9.520674 5.037345 8.088525 40 H 7.143619 6.519921 7.581256 2.783136 5.628325 41 H 3.371841 5.124935 4.127963 3.185734 4.516324 42 H 3.388286 7.773959 4.646099 6.937071 6.028472 43 H 2.134547 7.863787 3.942475 6.556776 4.534101 44 H 2.799664 5.165071 2.694388 3.631115 2.580061 45 H 4.099122 4.604424 3.798659 2.526059 3.094571 46 H 4.288519 7.319742 6.177153 2.624141 3.062930 47 H 4.442092 8.545835 6.759368 3.894067 2.514813 48 H 3.111745 7.776605 5.647111 3.725556 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753675 4.298181 4.959721 2.479204 0.000000 41 H 8.257328 8.866667 10.172196 7.450049 5.536445 42 H 11.070706 12.230993 13.937772 11.671748 9.566042 43 H 9.655802 11.097071 13.091924 11.581381 9.260964 44 H 5.955763 7.009132 8.973049 8.261385 6.070426 45 H 4.829057 5.474598 7.277581 6.600995 4.538285 46 H 5.804392 6.861042 8.438297 6.353435 4.009277 47 H 5.388512 6.968892 8.867543 7.527529 5.133040 48 H 6.710705 8.105469 9.918242 8.070887 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966493 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522742 6.479688 6.126831 4.755437 4.377611 47 H 4.896009 6.910719 6.020191 4.915415 4.848547 48 H 3.518284 5.183665 4.622091 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926805895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000035 -0.000014 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 3.11D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2777 2682. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000093 -0.000002883 -0.000001232 2 9 -0.000001058 -0.000001305 -0.000000240 3 9 0.000001038 0.000002904 0.000000914 4 8 0.000000412 0.000000844 0.000000272 5 7 -0.000002098 0.000000832 0.000000774 6 7 -0.000001962 0.000001332 0.000001242 7 7 -0.000003051 0.000002146 0.000001677 8 7 0.000000542 -0.000001033 -0.000000564 9 7 0.000001237 0.000001218 0.000000097 10 6 -0.000002600 0.000002287 0.000001712 11 6 -0.000002452 0.000001224 0.000001143 12 6 -0.000001494 -0.000000351 0.000000284 13 6 -0.000000042 0.000000011 0.000000022 14 6 0.000000551 -0.000001125 -0.000000604 15 6 0.000001858 -0.000000871 -0.000000891 16 6 0.000000414 -0.000001510 -0.000000756 17 6 0.000000216 -0.000002604 -0.000001116 18 6 0.000000458 -0.000001508 -0.000000710 19 6 0.000001410 0.000000653 0.000000263 20 6 0.000000649 -0.000000930 -0.000000566 21 6 0.000000214 -0.000001399 -0.000000717 22 6 0.000000199 -0.000000788 -0.000000407 23 6 0.000000839 0.000000249 -0.000000242 24 6 0.000001370 0.000000720 -0.000000334 25 6 0.000001122 0.000000183 -0.000000277 26 6 -0.000000026 0.000000402 0.000000187 27 6 0.000000477 0.000001501 0.000000507 28 6 0.000000534 0.000001856 0.000000594 29 6 0.000000066 0.000001186 0.000000464 30 6 -0.000000450 0.000000093 0.000000158 31 6 -0.000000342 -0.000000317 -0.000000018 32 1 -0.000002810 0.000002944 0.000002018 33 1 -0.000002545 0.000000777 0.000001101 34 1 0.000000511 0.000000576 0.000000044 35 1 0.000000110 -0.000001750 -0.000000756 36 1 0.000000038 -0.000003280 -0.000001364 37 1 -0.000000248 -0.000002249 -0.000000856 38 1 0.000000076 -0.000001281 -0.000000520 39 1 0.000001859 0.000001514 0.000000142 40 1 0.000001524 0.000000544 -0.000000166 41 1 0.000000865 0.000002045 0.000000596 42 1 0.000000120 0.000001499 0.000000591 43 1 -0.000000821 -0.000000472 0.000000034 44 1 -0.000001837 -0.000000898 0.000000154 45 1 -0.000001468 -0.000000552 0.000000176 46 1 0.000002257 -0.000000185 -0.000000719 47 1 0.000002292 -0.000001628 -0.000001317 48 1 0.000001952 -0.000000622 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 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 0.000000400 RMS 0.000000076 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 DE= -4.27D-11 DEPred=-3.71D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00238 0.00359 0.00451 0.00565 Eigenvalues --- 0.00726 0.01030 0.01219 0.01362 0.01649 Eigenvalues --- 0.01741 0.01822 0.01921 0.02099 0.02111 Eigenvalues --- 0.02152 0.02160 0.02186 0.02195 0.02205 Eigenvalues --- 0.02210 0.02214 0.02222 0.02235 0.02243 Eigenvalues --- 0.02265 0.02268 0.02286 0.02299 0.02422 Eigenvalues --- 0.02493 0.02763 0.03004 0.03642 0.04460 Eigenvalues --- 0.04846 0.04952 0.05210 0.05422 0.05569 Eigenvalues --- 0.05663 0.05961 0.06738 0.06997 0.07656 Eigenvalues --- 0.07852 0.08516 0.08749 0.09457 0.13029 Eigenvalues --- 0.13984 0.15613 0.15902 0.15966 0.15996 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16015 0.16041 0.16416 0.17502 0.17940 Eigenvalues --- 0.19088 0.20167 0.21778 0.22015 0.22359 Eigenvalues --- 0.22833 0.23016 0.23281 0.23630 0.24178 Eigenvalues --- 0.24549 0.24669 0.24847 0.24954 0.25096 Eigenvalues --- 0.25146 0.25276 0.25904 0.26411 0.27486 Eigenvalues --- 0.29129 0.29472 0.30244 0.30764 0.31455 Eigenvalues --- 0.33253 0.34125 0.34386 0.34554 0.34597 Eigenvalues --- 0.34672 0.34910 0.35118 0.35406 0.35487 Eigenvalues --- 0.35496 0.35508 0.35548 0.35587 0.35599 Eigenvalues --- 0.35774 0.35920 0.36098 0.36656 0.38153 Eigenvalues --- 0.39077 0.39488 0.40275 0.42516 0.42758 Eigenvalues --- 0.43170 0.44048 0.45653 0.45834 0.46488 Eigenvalues --- 0.46929 0.47002 0.47348 0.47660 0.48056 Eigenvalues --- 0.48545 0.49464 0.50215 0.50653 0.52444 Eigenvalues --- 0.53261 0.53815 0.54510 0.56790 0.60149 Eigenvalues --- 0.64854 0.68157 1.30350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.30567979D-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: 0.53183 0.46817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92538 0.00000 -0.00000 0.00000 -0.00000 1.92538 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13705 0.00000 0.00000 -0.00000 0.00000 2.13705 A41 2.15803 -0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 -0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 0.00000 0.00000 2.07962 A54 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A55 2.10275 0.00000 -0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 -0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 -0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 -0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 -0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 0.00000 2.06797 A73 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0.00000 0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.151590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.947528 6.664939 2 9 0 -2.011513 10.803117 2.889721 3 9 0 2.350454 9.529476 -0.057378 4 8 0 1.107035 8.410697 4.442228 5 7 0 1.134149 11.170723 5.057496 6 7 0 2.182700 10.901466 5.860906 7 7 0 2.701701 12.555651 4.412695 8 7 0 -0.483060 7.355939 6.490669 9 7 0 3.712666 4.224912 12.039348 10 6 0 3.095458 11.756089 5.439306 11 6 0 1.462181 12.153011 4.199052 12 6 0 -0.086760 10.392954 5.137918 13 6 0 -0.044989 9.172816 4.182699 14 6 0 -1.330233 8.307949 4.366116 15 6 0 -1.303546 7.079360 3.446972 16 6 0 -1.463241 7.860844 5.798750 17 6 0 -2.194687 7.255994 8.035840 18 6 0 -0.875993 7.013162 7.769677 19 6 0 2.938064 4.698224 11.320486 20 6 0 0.107476 6.424443 8.696822 21 6 0 -0.142972 6.372047 10.074305 22 6 0 0.779616 5.803833 10.938406 23 6 0 1.975757 5.285723 10.427664 24 6 0 2.242377 5.340168 9.055321 25 6 0 1.310154 5.907471 8.199273 26 6 0 0.061085 9.664468 2.744107 27 6 0 1.175305 9.353181 1.965822 28 6 0 1.265853 9.842496 0.671819 29 6 0 0.286647 10.641004 0.103421 30 6 0 -0.829849 10.957596 0.870873 31 6 0 -0.920229 10.467489 2.162842 32 1 0 4.075880 11.808879 5.890945 33 1 0 0.774524 12.537140 3.457940 34 1 0 0.973784 7.975272 5.303794 35 1 0 -2.195494 8.928228 4.118756 36 1 0 -2.751198 7.051511 8.938403 37 1 0 -1.057047 6.792641 10.479360 38 1 0 0.584426 5.766401 12.004045 39 1 0 3.171350 4.937373 8.667862 40 1 0 1.505780 5.947133 7.134005 41 1 0 1.965625 8.736385 2.373630 42 1 0 0.400012 11.002629 -0.911417 43 1 0 -1.629130 11.578397 0.483666 44 1 0 -0.935036 11.038167 4.903688 45 1 0 -0.171310 10.052932 6.171591 46 1 0 -0.415613 6.478936 3.655577 47 1 0 -2.191408 6.465171 3.611200 48 1 0 -1.283079 7.385987 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828256 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660519 4.226025 4.800439 0.000000 5 N 5.455252 3.837912 5.507724 2.827903 0.000000 6 N 5.987555 5.140917 6.077547 3.061639 1.348119 7 N 7.641769 5.254066 5.409497 4.441224 2.188838 8 N 2.555509 5.214023 7.458551 2.799469 4.384282 9 N 9.343828 12.639409 13.278734 9.056839 10.180338 10 C 7.260348 5.787027 5.977154 4.017417 2.082106 11 C 6.584013 3.950077 5.078302 3.766985 1.345147 12 C 4.072451 2.987858 5.803163 2.416293 1.449831 13 C 4.022168 2.863021 4.882992 1.405468 2.479368 14 C 2.842628 2.978212 5.882762 2.440620 3.840138 15 C 3.723296 3.831202 5.624522 2.928120 5.027464 16 C 1.734122 4.173730 7.184903 2.957838 4.272141 17 C 1.716959 6.252854 9.556527 5.014853 5.939426 18 C 2.539534 6.282288 8.832021 4.117939 5.355549 19 C 8.188716 11.525877 12.375058 8.027799 9.185445 20 C 3.984517 7.575310 9.555532 4.800613 6.068436 21 C 4.696666 8.645466 10.901263 6.118734 7.058804 22 C 6.071688 9.877478 11.715597 7.007373 7.969586 23 C 6.755366 10.156798 11.317505 6.807759 8.011256 24 C 6.293534 9.271139 10.030118 5.656658 7.155847 25 C 4.977566 7.949350 9.075981 4.519157 6.132174 26 C 5.240812 2.369259 3.620463 2.355752 2.961762 27 C 6.417431 3.621010 2.346358 2.650570 3.586586 28 C 7.575743 4.072224 1.343901 4.036243 4.584288 29 C 7.801844 3.615423 2.349607 4.946974 5.053882 30 C 6.868929 2.344342 3.607701 4.795080 4.629311 31 C 5.549066 1.353477 4.062833 3.679102 3.618567 32 H 8.065694 6.861141 6.599645 4.739247 3.123406 33 H 6.731919 3.330422 4.887439 4.255223 2.134246 34 H 4.165576 4.768276 5.749168 0.974498 3.208939 35 H 2.834421 2.249352 6.202196 3.358447 4.122686 36 H 2.452827 7.155993 10.634436 6.078563 6.864784 37 H 4.417733 8.636987 11.407198 6.614250 7.305172 38 H 6.771103 10.732115 12.757644 8.027857 8.818357 39 H 7.120633 9.729128 9.893992 5.846482 7.485959 40 H 4.918527 7.346147 8.078530 3.670669 5.633462 41 H 6.582501 4.511691 2.585901 2.263261 3.717592 42 H 8.834303 4.505986 2.589167 5.989951 6.016240 43 H 7.291821 2.556634 4.508647 5.761175 5.359275 44 H 4.094733 2.295672 6.138629 3.359553 2.079124 45 H 3.531267 3.836639 6.740427 2.705882 2.048142 46 H 4.207420 4.672470 5.544633 2.582436 5.136147 47 H 3.481108 4.401213 6.593705 3.918597 5.940818 48 H 4.619258 3.528229 4.881589 3.307308 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480362 6.441869 0.000000 9 N 9.224441 11.339713 7.628583 0.000000 10 C 1.319565 1.359512 5.768230 10.032951 0.000000 11 C 2.201651 1.320671 5.661040 11.374958 2.088868 12 C 2.435518 3.602599 3.348201 10.005504 3.474980 13 C 3.281342 4.363573 2.969794 10.016419 4.256144 14 C 4.615347 5.856760 2.477448 10.048906 5.712105 15 C 5.708720 6.853056 3.164456 10.350805 6.722531 16 C 4.747856 6.427216 1.301705 8.885667 6.006985 17 C 6.097649 8.073918 2.308075 7.753215 7.414747 18 C 5.302634 7.401919 1.381215 6.860045 6.610477 19 C 8.298060 10.464827 6.488041 1.157927 9.188390 20 C 5.691459 7.916783 2.466481 5.385890 6.925741 21 C 6.608868 8.853415 3.731776 4.830893 7.807596 22 C 7.330452 9.584694 4.877064 3.508254 8.428083 23 C 7.241179 9.463545 5.082470 2.596093 8.246397 24 C 6.413727 8.592331 4.250739 3.508555 7.413997 25 C 5.582946 7.776430 2.869321 4.832105 6.709028 26 C 3.968104 4.256286 4.434200 11.372084 4.565785 27 C 4.310883 4.309627 5.216645 11.585044 4.639617 28 C 5.374816 4.839113 6.565110 12.913746 5.453276 29 C 6.067247 5.297943 7.223644 13.977488 6.132251 30 C 5.829153 5.250726 6.683884 13.809355 6.075871 31 C 4.846874 4.747698 5.348172 12.568963 5.340548 32 H 2.099626 2.152036 6.400959 9.769920 1.080737 33 H 3.229959 2.150793 6.133825 12.303104 3.150014 34 H 3.214727 4.975905 1.978544 8.181342 4.337562 35 H 5.108555 6.101402 3.321219 10.943642 6.142867 36 H 6.973987 8.972831 3.350899 7.706300 8.280104 37 H 6.979149 9.173052 4.068958 5.637105 8.202515 38 H 8.164651 10.402180 5.836392 3.487595 9.234578 39 H 6.665346 8.738717 4.893296 3.488200 7.544814 40 H 5.159886 7.246259 2.520734 5.647900 6.256441 41 H 4.110449 4.391627 4.985148 10.808868 4.448989 42 H 7.003754 6.004650 8.298738 14.987776 6.940088 43 H 6.625934 5.928608 7.431468 14.701779 6.849210 44 H 3.264236 3.971107 4.035046 10.905926 4.128823 45 H 2.521488 4.196607 2.733637 9.136829 3.756163 46 H 5.583322 6.871487 2.968406 9.613060 6.584653 47 H 6.623799 7.853588 3.464572 10.531406 7.699788 48 H 6.029628 6.830789 4.169454 11.308849 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754996 2.547381 1.559965 0.000000 15 C 5.827246 3.914047 2.551042 1.534591 0.000000 16 C 5.435055 2.956853 2.518795 1.506663 2.483360 17 C 7.216259 4.762544 4.810624 3.914175 4.677931 18 C 6.680903 4.355691 4.268616 3.669746 4.344302 19 C 10.414744 8.933290 8.936922 8.922541 9.254906 20 C 7.408215 5.334098 5.287164 4.936559 5.475475 21 C 8.397301 6.367007 6.524181 6.143349 6.765262 22 C 9.284226 7.446899 7.594051 7.342824 7.879602 23 C 9.285419 7.636701 7.628400 7.536961 7.918397 24 C 8.402790 6.804526 6.607850 6.599993 6.859441 25 C 7.418332 5.607390 5.350865 5.237083 5.548794 26 C 3.205117 2.506567 1.523982 2.531171 3.006496 27 C 3.592862 3.568771 2.536965 3.623761 3.675427 28 C 4.221184 4.698787 3.806975 4.768892 4.683824 29 C 4.521309 5.054415 4.348111 5.121330 5.137446 30 C 4.214166 4.367913 3.843128 4.414491 4.679892 31 C 3.558513 3.090518 2.553829 3.112255 3.643533 32 H 3.132467 4.460882 5.181553 6.618737 7.568327 33 H 1.081515 2.856864 3.537733 4.810493 5.840022 34 H 4.348849 2.645270 1.931027 2.509663 3.071917 35 H 4.876911 2.762403 2.165313 1.092981 2.159902 36 H 8.138754 5.719105 5.868579 4.950109 5.679109 37 H 8.632632 6.514193 6.807160 6.304168 7.042545 38 H 10.123099 8.306574 8.554138 8.274257 8.860688 39 H 8.657768 7.269054 6.957047 7.080258 7.202117 40 H 6.865040 5.126975 4.638979 4.612769 4.771631 41 H 3.906271 3.820706 2.739667 3.875080 3.819067 42 H 5.344949 6.099435 5.431046 6.173120 6.106530 43 H 4.867287 5.044427 4.688195 5.085134 5.397084 44 H 2.736063 1.091209 2.188959 2.810561 4.234380 45 H 3.312029 1.091442 2.178589 2.765467 4.188990 46 H 6.001383 4.198216 2.769876 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812104 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774171 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939359 3.765106 2.455004 2.421152 25 C 4.155707 3.758874 2.487236 3.722142 1.400446 26 C 3.861020 6.236320 5.758810 10.319635 6.777516 27 C 4.886750 7.252596 6.585457 10.596493 7.417824 28 C 6.136800 8.537806 7.935504 11.943782 8.799181 29 C 6.574813 8.974329 8.560634 12.968006 9.573820 30 C 5.854488 8.179327 7.946961 12.750346 9.092498 31 C 4.506582 6.813960 6.585661 11.490574 7.752115 32 H 6.802745 8.040481 7.144899 9.018645 7.253504 33 H 5.688122 7.593674 7.199279 11.311461 8.078113 34 H 2.489411 4.245072 3.229227 7.127273 3.829908 35 H 2.120821 4.259098 4.328716 9.803635 5.703622 36 H 3.488735 1.079878 2.209928 6.601514 2.936595 37 H 4.818107 2.734906 2.724663 4.588571 2.160815 38 H 6.861874 5.068432 4.649420 2.673550 3.405616 39 H 6.185299 5.879609 4.636445 2.673580 3.405810 40 H 3.776279 4.027391 2.685766 4.597590 2.150691 41 H 4.924951 7.180555 6.337319 9.864006 6.984307 42 H 7.639952 10.041073 9.638747 13.993094 10.647236 43 H 6.488285 8.719998 8.631022 13.624710 9.850633 44 H 3.342981 5.069707 4.941462 9.816878 6.063097 45 H 2.571643 3.923307 3.505803 8.053088 4.429497 46 H 2.756880 4.791204 4.174107 8.553883 5.068604 47 H 2.695088 4.494758 4.395855 9.426912 5.581225 48 H 3.437677 5.711758 5.399173 10.229303 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038251 9.086657 9.048559 7.955440 6.740477 27 C 8.739137 9.657210 9.422722 8.216076 7.123693 28 C 10.121045 11.043099 10.790952 9.565964 8.494054 29 C 10.854819 11.875948 11.752536 10.585852 9.433807 30 C 10.305446 11.423961 11.461841 10.391307 9.153623 31 C 8.942484 10.082147 10.175692 9.154112 7.887133 32 H 8.053469 8.508983 8.218509 7.430964 6.914061 33 H 9.089910 10.064533 10.129317 9.234808 8.168210 34 H 5.155119 6.041664 5.872960 4.756790 3.573897 35 H 6.798197 8.069743 8.394611 7.545763 6.169697 36 H 2.924856 4.245393 5.261179 5.279977 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326865 9.130272 8.762113 7.500392 6.509263 42 H 11.934120 12.945652 12.796122 11.610066 10.478248 43 H 11.013406 12.183975 12.307561 11.286157 10.016456 44 H 7.009660 8.170442 8.489855 7.732995 6.498139 45 H 5.364783 6.456131 6.741686 6.029256 4.846759 46 H 6.425406 7.411069 7.280355 6.125271 4.893876 47 H 6.780596 7.934249 8.075923 7.110733 5.798481 48 H 7.825685 8.926525 8.915930 7.805352 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533504 5.463550 6.245173 7.015529 7.070501 33 H 3.044798 3.539017 3.907042 3.884089 3.429561 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022187 4.969726 5.021707 4.065964 36 H 7.287371 8.326583 9.605348 10.008490 9.167012 37 H 8.326568 9.166247 10.530210 11.147893 10.474802 38 H 10.060579 10.676143 12.062264 12.863719 12.365119 39 H 8.192072 8.270483 9.572244 10.686560 10.632296 40 H 5.931014 6.198427 7.549256 8.540950 8.353845 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969186 4.034990 45 H 3.457247 4.471187 5.688340 6.113775 5.417536 46 H 3.347482 3.694262 4.800383 5.516683 5.290043 47 H 4.007628 4.731028 5.656761 5.990230 5.435542 48 H 2.667863 3.178203 3.938775 4.281114 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376456 0.000000 33 H 2.972024 4.165192 0.000000 34 H 4.434412 4.966316 4.925193 0.000000 35 H 2.796645 7.125232 4.720374 3.515218 0.000000 36 H 7.805740 8.861633 8.518117 5.285754 5.201910 37 H 9.093277 8.518399 9.254959 5.684133 6.805444 38 H 11.009699 9.277487 10.904813 7.065696 8.938841 39 H 9.467760 7.466394 9.520742 5.037368 8.088529 40 H 7.143641 6.520022 7.581318 2.783171 5.628329 41 H 3.371841 5.124930 4.127977 3.185735 4.516324 42 H 3.388286 7.773942 4.646103 6.937071 6.028469 43 H 2.134547 7.863773 3.942468 6.556776 4.534098 44 H 2.799665 5.165071 2.694384 3.631117 2.580061 45 H 4.099123 4.604426 3.798657 2.526061 3.094578 46 H 4.288525 7.319746 6.177162 2.624131 3.062930 47 H 4.442092 8.545838 6.759368 3.894062 2.514812 48 H 3.111750 7.776600 5.647114 3.725546 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753668 4.298181 4.959722 2.479204 0.000000 41 H 8.257328 8.866653 10.172187 7.450075 5.536475 42 H 11.070701 12.230978 13.937763 11.671771 9.566064 43 H 9.655792 11.097055 13.091915 11.581402 9.260983 44 H 5.955737 7.009101 8.973035 8.261423 6.070464 45 H 4.829037 5.474568 7.277568 6.601037 4.538332 46 H 5.804400 6.861040 8.438288 6.353402 4.009243 47 H 5.388529 6.968904 8.867546 7.527494 5.133003 48 H 6.710714 8.105469 9.918236 8.070862 5.680689 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966495 4.506685 0.000000 45 H 4.552395 7.169194 6.066694 1.778074 0.000000 46 H 3.522748 6.479697 6.126838 4.755436 4.377609 47 H 4.896010 6.910720 6.020192 4.915413 4.848549 48 H 3.518279 5.183668 4.622097 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359002 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924266761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000005 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 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2262 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000077 -0.000002982 -0.000001194 2 9 -0.000000988 -0.000001300 -0.000000278 3 9 0.000000988 0.000002892 0.000000944 4 8 0.000000438 0.000000936 0.000000186 5 7 -0.000002077 0.000000589 0.000000999 6 7 -0.000002198 0.000001582 0.000001163 7 7 -0.000002796 0.000002194 0.000001756 8 7 0.000000620 -0.000000828 -0.000000516 9 7 0.000001331 0.000001236 0.000000194 10 6 -0.000002544 0.000002170 0.000001544 11 6 -0.000002573 0.000001145 0.000001231 12 6 -0.000001218 -0.000000061 0.000000277 13 6 -0.000000138 -0.000000238 0.000000084 14 6 0.000000539 -0.000001008 -0.000000642 15 6 0.000001775 -0.000000919 -0.000000925 16 6 0.000000592 -0.000001574 -0.000000683 17 6 0.000000193 -0.000002677 -0.000001143 18 6 0.000000481 -0.000001481 -0.000000842 19 6 0.000001025 0.000000820 -0.000000106 20 6 0.000000553 -0.000000903 -0.000000576 21 6 0.000000187 -0.000001467 -0.000000618 22 6 0.000000302 -0.000000876 -0.000000450 23 6 0.000001065 0.000000159 -0.000000170 24 6 0.000001396 0.000000758 -0.000000103 25 6 0.000001265 0.000000168 -0.000000267 26 6 0.000000027 0.000000388 0.000000143 27 6 0.000000477 0.000001464 0.000000505 28 6 0.000000601 0.000001867 0.000000482 29 6 0.000000075 0.000001163 0.000000526 30 6 -0.000000455 0.000000112 0.000000185 31 6 -0.000000521 -0.000000223 -0.000000061 32 1 -0.000002816 0.000002925 0.000002013 33 1 -0.000002629 0.000000864 0.000001039 34 1 0.000000468 0.000000527 0.000000124 35 1 0.000000146 -0.000001745 -0.000000739 36 1 -0.000000016 -0.000003299 -0.000001377 37 1 -0.000000277 -0.000002314 -0.000000849 38 1 0.000000021 -0.000001299 -0.000000539 39 1 0.000001847 0.000001591 0.000000128 40 1 0.000001558 0.000000570 -0.000000184 41 1 0.000000865 0.000002007 0.000000605 42 1 0.000000133 0.000001511 0.000000579 43 1 -0.000000805 -0.000000452 0.000000047 44 1 -0.000001863 -0.000000935 0.000000177 45 1 -0.000001523 -0.000000618 0.000000156 46 1 0.000002292 -0.000000204 -0.000000701 47 1 0.000002312 -0.000001622 -0.000001314 48 1 0.000001943 -0.000000612 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 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 0.000000261 RMS 0.000000052 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= -1.05D-11 DEPred=-3.15D-11 R= 3.32D-01 Trust test= 3.32D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00186 0.00263 0.00360 0.00611 Eigenvalues --- 0.00728 0.01005 0.01236 0.01504 0.01654 Eigenvalues --- 0.01778 0.01856 0.01926 0.02093 0.02102 Eigenvalues --- 0.02150 0.02160 0.02191 0.02203 0.02204 Eigenvalues --- 0.02207 0.02212 0.02222 0.02235 0.02250 Eigenvalues --- 0.02266 0.02268 0.02287 0.02331 0.02414 Eigenvalues --- 0.02495 0.02769 0.03051 0.03651 0.04438 Eigenvalues --- 0.04851 0.05059 0.05139 0.05454 0.05574 Eigenvalues --- 0.05669 0.05976 0.06708 0.06971 0.07732 Eigenvalues --- 0.08104 0.08493 0.08770 0.09501 0.13075 Eigenvalues --- 0.13939 0.15560 0.15943 0.15965 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16024 0.16034 0.16432 0.17409 0.17991 Eigenvalues --- 0.18892 0.19981 0.21811 0.22005 0.22298 Eigenvalues --- 0.22766 0.22995 0.23190 0.23662 0.24169 Eigenvalues --- 0.24437 0.24686 0.24828 0.24976 0.25092 Eigenvalues --- 0.25167 0.25276 0.25911 0.26470 0.27385 Eigenvalues --- 0.29070 0.29416 0.30222 0.30719 0.31386 Eigenvalues --- 0.33299 0.34113 0.34393 0.34562 0.34606 Eigenvalues --- 0.34688 0.34909 0.35115 0.35411 0.35489 Eigenvalues --- 0.35493 0.35507 0.35550 0.35576 0.35604 Eigenvalues --- 0.35769 0.35929 0.36105 0.36633 0.38377 Eigenvalues --- 0.38908 0.39515 0.40306 0.42508 0.42755 Eigenvalues --- 0.43061 0.44040 0.45682 0.45840 0.46406 Eigenvalues --- 0.46907 0.47010 0.47345 0.47668 0.48059 Eigenvalues --- 0.48684 0.49528 0.50256 0.50444 0.52495 Eigenvalues --- 0.53134 0.53801 0.54550 0.56655 0.60145 Eigenvalues --- 0.64876 0.68147 1.30461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.98263301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61566 0.38434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 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2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.048596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947523 6.664939 2 9 0 -2.011513 10.803121 2.889719 3 9 0 2.350451 9.529468 -0.057378 4 8 0 1.107032 8.410698 4.442229 5 7 0 1.134151 11.170721 5.057499 6 7 0 2.182697 10.901464 5.860916 7 7 0 2.701715 12.555636 4.412697 8 7 0 -0.483061 7.355943 6.490670 9 7 0 3.712673 4.224921 12.039345 10 6 0 3.095462 11.756077 5.439314 11 6 0 1.462194 12.153002 4.199051 12 6 0 -0.086761 10.392957 5.137917 13 6 0 -0.044992 9.172818 4.182700 14 6 0 -1.330237 8.307953 4.366118 15 6 0 -1.303553 7.079365 3.446972 16 6 0 -1.463243 7.860846 5.798751 17 6 0 -2.194689 7.255989 8.035839 18 6 0 -0.875994 7.013162 7.769677 19 6 0 2.938070 4.698231 11.320484 20 6 0 0.107477 6.424445 8.696821 21 6 0 -0.142979 6.372032 10.074303 22 6 0 0.779611 5.803820 10.938403 23 6 0 1.975761 5.285729 10.427662 24 6 0 2.242388 5.340190 9.055322 25 6 0 1.310163 5.907491 8.199274 26 6 0 0.061083 9.664469 2.744107 27 6 0 1.175302 9.353178 1.965822 28 6 0 1.265851 9.842491 0.671818 29 6 0 0.286646 10.641000 0.103419 30 6 0 -0.829850 10.957595 0.870871 31 6 0 -0.920230 10.467490 2.162841 32 1 0 4.075882 11.808864 5.890958 33 1 0 0.774542 12.537132 3.457934 34 1 0 0.973780 7.975274 5.303795 35 1 0 -2.195496 8.928234 4.118759 36 1 0 -2.751200 7.051502 8.938401 37 1 0 -1.057060 6.792611 10.479356 38 1 0 0.584415 5.766376 12.004040 39 1 0 3.171367 4.937409 8.667864 40 1 0 1.505795 5.947165 7.134008 41 1 0 1.965621 8.736381 2.373631 42 1 0 0.400012 11.002623 -0.911420 43 1 0 -1.629130 11.578396 0.483663 44 1 0 -0.935034 11.038173 4.903684 45 1 0 -0.171315 10.052935 6.171590 46 1 0 -0.415619 6.478940 3.655573 47 1 0 -2.191414 6.465175 3.611203 48 1 0 -1.283090 7.385992 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828263 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660519 4.226026 4.800438 0.000000 5 N 5.455257 3.837917 5.507728 2.827900 0.000000 6 N 5.987555 5.140922 6.077559 3.061640 1.348119 7 N 7.641775 5.254073 5.409497 4.441215 2.188838 8 N 2.555509 5.214024 7.458548 2.799466 4.384277 9 N 9.343828 12.639410 13.278727 9.056836 10.180328 10 C 7.260349 5.787034 5.977162 4.017412 2.082106 11 C 6.584021 3.950084 5.078299 3.766976 1.345147 12 C 4.072458 2.987859 5.803164 2.416293 1.449831 13 C 4.022171 2.863021 4.882992 1.405468 2.479368 14 C 2.842628 2.978213 5.882761 2.440620 3.840138 15 C 3.723292 3.831201 5.624520 2.928123 5.027464 16 C 1.734122 4.173733 7.184902 2.957837 4.272140 17 C 1.716959 6.252859 9.556525 5.014852 5.939429 18 C 2.539534 6.282291 8.832018 4.117937 5.355548 19 C 8.188716 11.525877 12.375051 8.027796 9.185436 20 C 3.984517 7.575312 9.555528 4.800611 6.068432 21 C 4.696666 8.645473 10.901264 6.118737 7.058810 22 C 6.071687 9.877484 11.715597 7.007375 7.969590 23 C 6.755367 10.156799 11.317499 6.807755 8.011248 24 C 6.293535 9.271135 10.030106 5.656649 7.155828 25 C 4.977567 7.949346 9.075970 4.519148 6.132155 26 C 5.240815 2.369259 3.620463 2.355752 2.961765 27 C 6.417432 3.621010 2.346358 2.650570 3.586589 28 C 7.575745 4.072224 1.343901 4.036242 4.584292 29 C 7.801847 3.615423 2.349607 4.946974 5.053887 30 C 6.868934 2.344342 3.607701 4.795080 4.629317 31 C 5.549071 1.353477 4.062833 3.679102 3.618572 32 H 8.065693 6.861147 6.599657 4.739243 3.123406 33 H 6.731931 3.330430 4.887428 4.255213 2.134246 34 H 4.165576 4.768276 5.749168 0.974498 3.208935 35 H 2.834422 2.249354 6.202197 3.358447 4.122685 36 H 2.452826 7.156000 10.634435 6.078563 6.864788 37 H 4.417732 8.636999 11.407204 6.614257 7.305189 38 H 6.771103 10.732124 12.757647 8.027861 8.818366 39 H 7.120634 9.729120 9.893976 5.846470 7.485931 40 H 4.918529 7.346138 8.078513 3.670652 5.633431 41 H 6.582501 4.511692 2.585901 2.263260 3.717594 42 H 8.834306 4.505986 2.589167 5.989950 6.016246 43 H 7.291826 2.556634 4.508647 5.761175 5.359282 44 H 4.094745 2.295673 6.138628 3.359553 2.079124 45 H 3.531271 3.836637 6.740429 2.705883 2.048142 46 H 4.207418 4.672467 5.544625 2.582437 5.136146 47 H 3.481101 4.401213 6.593703 3.918598 5.940818 48 H 4.619254 3.528225 4.881589 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480354 6.441861 0.000000 9 N 9.224426 11.339692 7.628583 0.000000 10 C 1.319565 1.359512 5.768220 10.032929 0.000000 11 C 2.201651 1.320671 5.661034 11.374944 2.088868 12 C 2.435517 3.602599 3.348201 10.005502 3.474979 13 C 3.281344 4.363571 2.969792 10.016417 4.256143 14 C 4.615346 5.856758 2.477449 10.048906 5.712103 15 C 5.708721 6.853053 3.164458 10.350809 6.722529 16 C 4.747852 6.427213 1.301705 8.885667 6.006980 17 C 6.097646 8.073920 2.308075 7.753216 7.414744 18 C 5.302627 7.401914 1.381215 6.860045 6.610469 19 C 8.298046 10.464807 6.488041 1.157927 9.188369 20 C 5.691449 7.916773 2.466481 5.385890 6.925728 21 C 6.608869 8.853418 3.731778 4.830893 7.807596 22 C 7.330450 9.584693 4.877065 3.508254 8.428079 23 C 7.241165 9.463528 5.082470 2.596093 8.246378 24 C 6.413701 8.592299 4.250738 3.508555 7.413964 25 C 5.582920 7.776401 2.869320 4.832105 6.708997 26 C 3.968110 4.256286 4.434198 11.372082 4.565788 27 C 4.310891 4.309625 5.216643 11.585039 4.639622 28 C 5.374827 4.839115 6.565108 12.913741 5.453284 29 C 6.067257 5.297949 7.223643 13.977484 6.132260 30 C 5.829162 5.250734 6.683883 13.809353 6.075880 31 C 4.846880 4.747704 5.348172 12.568962 5.340555 32 H 2.099626 2.152036 6.400947 9.769892 1.080737 33 H 3.229959 2.150793 6.133822 12.303092 3.150014 34 H 3.214724 4.975895 1.978541 8.181339 4.337554 35 H 5.108554 6.101403 3.321218 10.943642 6.142866 36 H 6.973984 8.972835 3.350900 7.706301 8.280102 37 H 6.979161 9.173069 4.068960 5.637105 8.202528 38 H 8.164656 10.402187 5.836393 3.487596 9.234582 39 H 6.665311 8.738673 4.893294 3.488200 7.544769 40 H 5.159848 7.246216 2.520732 5.647900 6.256396 41 H 4.110458 4.391621 4.985144 10.808862 4.448991 42 H 7.003765 6.004657 8.298736 14.987771 6.940099 43 H 6.625942 5.928619 7.431468 14.701777 6.849220 44 H 3.264235 3.971109 4.035049 10.905927 4.128824 45 H 2.521486 4.196608 2.733636 9.136830 3.756162 46 H 5.583323 6.871480 2.968410 9.613066 6.584649 47 H 6.623798 7.853586 3.464573 10.531408 7.699785 48 H 6.029633 6.830789 4.169456 11.308854 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754995 2.547381 1.559965 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435055 2.956855 2.518796 1.506663 2.483360 17 C 7.216264 4.762550 4.810625 3.914174 4.677929 18 C 6.680902 4.355693 4.268617 3.669746 4.344303 19 C 10.414731 8.933288 8.936921 8.922541 9.254909 20 C 7.408209 5.334099 5.287163 4.936559 5.475476 21 C 8.397308 6.367017 6.524185 6.143350 6.765261 22 C 9.284229 7.446907 7.594054 7.342825 7.879602 23 C 9.285407 7.636700 7.628399 7.536961 7.918400 24 C 8.402766 6.804517 6.607843 6.599992 6.859446 25 C 7.418309 5.607380 5.350858 5.237081 5.548799 26 C 3.205116 2.506567 1.523982 2.531171 3.006495 27 C 3.592858 3.568771 2.536965 3.623760 3.675426 28 C 4.221182 4.698788 3.806975 4.768891 4.683821 29 C 4.521311 5.054416 4.348111 5.121329 5.137443 30 C 4.214171 4.367914 3.843128 4.414492 4.679889 31 C 3.558517 3.090519 2.553830 3.112255 3.643531 32 H 3.132467 4.460881 5.181552 6.618734 7.568326 33 H 1.081515 2.856864 3.537729 4.810493 5.840019 34 H 4.348842 2.645270 1.931027 2.509663 3.071919 35 H 4.876912 2.762402 2.165313 1.092981 2.159902 36 H 8.138761 5.719111 5.868581 4.950109 5.679106 37 H 8.632651 6.514211 6.807169 6.304171 7.042543 38 H 10.123109 8.306586 8.554143 8.274259 8.860687 39 H 8.657733 7.269039 6.957036 7.080256 7.202124 40 H 6.865005 5.126956 4.638965 4.612766 4.771639 41 H 3.906264 3.820706 2.739666 3.875079 3.819066 42 H 5.344952 6.099436 5.431046 6.173120 6.106527 43 H 4.867295 5.044428 4.688195 5.085134 5.397082 44 H 2.736065 1.091209 2.188959 2.810563 4.234381 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001377 4.198216 2.769875 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155706 3.758875 2.487237 3.722142 1.400446 26 C 3.861020 6.236322 5.758810 10.319632 6.777515 27 C 4.886749 7.252596 6.585455 10.596489 7.417822 28 C 6.136800 8.537806 7.935503 11.943777 8.799179 29 C 6.574813 8.974330 8.560634 12.968002 9.573818 30 C 5.854489 8.179330 7.946962 12.750343 9.092498 31 C 4.506584 6.813963 6.585662 11.490572 7.752115 32 H 6.802739 8.040476 7.144888 9.018618 7.253487 33 H 5.688124 7.593683 7.199280 11.311450 8.078110 34 H 2.489409 4.245071 3.229225 7.127270 3.829905 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818109 2.734903 2.724663 4.588571 2.160815 38 H 6.861875 5.068430 4.649419 2.673550 3.405616 39 H 6.185298 5.879611 4.636445 2.673580 3.405810 40 H 3.776278 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180553 6.337316 9.864000 6.984303 42 H 7.639952 10.041075 9.638746 13.993090 10.647234 43 H 6.488286 8.720002 8.631024 13.624708 9.850634 44 H 3.342986 5.069718 4.941469 9.816879 6.063102 45 H 2.571642 3.923312 3.505806 8.053089 4.429499 46 H 2.756881 4.791203 4.174109 8.553889 5.068608 47 H 2.695087 4.494752 4.395853 9.426914 5.581225 48 H 3.437677 5.711755 5.399173 10.229307 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086659 9.048556 7.955432 6.740470 27 C 8.739139 9.657211 9.422718 8.216066 7.123684 28 C 10.121048 11.043100 10.790948 9.565954 8.494044 29 C 10.854823 11.875951 11.752533 10.585843 9.433799 30 C 10.305452 11.423964 11.461840 10.391300 9.153616 31 C 8.942490 10.082151 10.175691 9.154106 7.887127 32 H 8.053466 8.508975 8.218484 7.430925 6.914024 33 H 9.089920 10.064538 10.129308 9.234787 8.168191 34 H 5.155121 6.041665 5.872957 4.756783 3.573888 35 H 6.798198 8.069744 8.394611 7.545762 6.169695 36 H 2.924854 4.245392 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326866 9.130272 8.762107 7.500381 6.509252 42 H 11.934124 12.945654 12.796118 11.610057 10.478239 43 H 11.013412 12.183980 12.307560 11.286151 10.016450 44 H 7.009673 8.170452 8.489857 7.732989 6.498132 45 H 5.364794 6.456140 6.741687 6.029249 4.846751 46 H 6.425407 7.411072 7.280360 6.125279 4.893884 47 H 6.780591 7.934245 8.075925 7.110739 5.798487 48 H 7.825685 8.926526 8.915934 7.805358 6.523531 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533508 5.463557 6.245184 7.015541 7.070512 33 H 3.044793 3.539007 3.907034 3.884086 3.429563 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021708 4.065965 36 H 7.287373 8.326583 9.605348 10.008492 9.167016 37 H 8.326577 9.166254 10.530218 11.147902 10.474813 38 H 10.060585 10.676147 12.062268 12.863724 12.365126 39 H 8.192060 8.270469 9.572229 10.686546 10.632284 40 H 5.931001 6.198411 7.549241 8.540936 8.353833 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969185 4.034989 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347478 3.694256 4.800376 5.516676 5.290038 47 H 4.007628 4.731027 5.656760 5.990229 5.435541 48 H 2.667863 3.178204 3.938775 4.281111 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972026 4.165193 0.000000 34 H 4.434412 4.966308 4.925185 0.000000 35 H 2.796646 7.125231 4.720378 3.515218 0.000000 36 H 7.805744 8.861628 8.518128 5.285753 5.201910 37 H 9.093288 8.518409 9.254980 5.684138 6.805447 38 H 11.009706 9.277488 10.904825 7.065700 8.938842 39 H 9.467750 7.466341 9.520711 5.037357 8.088526 40 H 7.143629 6.519972 7.581287 2.783153 5.628326 41 H 3.371841 5.124934 4.127965 3.185734 4.516324 42 H 3.388286 7.773956 4.646100 6.937071 6.028470 43 H 2.134547 7.863785 3.942474 6.556776 4.534100 44 H 2.799665 5.165071 2.694387 3.631117 2.580061 45 H 4.099122 4.604425 3.798659 2.526062 3.094573 46 H 4.288521 7.319742 6.177154 2.624134 3.062930 47 H 4.442092 8.545835 6.759367 3.894062 2.514813 48 H 3.111747 7.776604 5.647110 3.725550 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959721 2.479204 0.000000 41 H 8.257326 8.866658 10.172190 7.450059 5.536457 42 H 11.070703 12.230987 13.937768 11.671757 9.566050 43 H 9.655797 11.097067 13.091923 11.581392 9.260972 44 H 5.955748 7.009123 8.973050 8.261410 6.070449 45 H 4.829042 5.474587 7.277581 6.601024 4.538314 46 H 5.804398 6.861039 8.438289 6.353412 4.009255 47 H 5.388522 6.968895 8.867539 7.527503 5.133015 48 H 6.710711 8.105468 9.918236 8.070870 5.680697 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522743 6.479690 6.126832 4.755437 4.377610 47 H 4.896009 6.910719 6.020191 4.915415 4.848547 48 H 3.518282 5.183666 4.622092 4.442299 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925532367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000006 -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 634. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2349 1316. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000099 -0.000002969 -0.000001261 2 9 -0.000000954 -0.000001332 -0.000000267 3 9 0.000001083 0.000002889 0.000000863 4 8 0.000000488 0.000000788 0.000000237 5 7 -0.000001979 0.000000856 0.000000862 6 7 -0.000001951 0.000001213 0.000001091 7 7 -0.000002946 0.000002159 0.000001761 8 7 0.000000578 -0.000000845 -0.000000558 9 7 0.000001297 0.000001238 0.000000185 10 6 -0.000002665 0.000002342 0.000001691 11 6 -0.000002558 0.000001194 0.000001190 12 6 -0.000001490 -0.000000332 0.000000290 13 6 -0.000000170 0.000000035 0.000000011 14 6 0.000000578 -0.000001060 -0.000000588 15 6 0.000001816 -0.000000842 -0.000000850 16 6 0.000000419 -0.000001568 -0.000000797 17 6 0.000000127 -0.000002639 -0.000001127 18 6 0.000000424 -0.000001530 -0.000000690 19 6 0.000000989 0.000000864 -0.000000167 20 6 0.000000622 -0.000000918 -0.000000564 21 6 0.000000202 -0.000001423 -0.000000600 22 6 0.000000502 -0.000000921 -0.000000498 23 6 0.000001010 0.000000170 -0.000000131 24 6 0.000001346 0.000000692 0.000000039 25 6 0.000001250 0.000000118 -0.000000280 26 6 -0.000000024 0.000000418 0.000000132 27 6 0.000000520 0.000001463 0.000000467 28 6 0.000000464 0.000001853 0.000000694 29 6 0.000000108 0.000001199 0.000000409 30 6 -0.000000418 0.000000101 0.000000193 31 6 -0.000000501 -0.000000269 0.000000043 32 1 -0.000002811 0.000002932 0.000001996 33 1 -0.000002568 0.000000829 0.000001075 34 1 0.000000500 0.000000566 0.000000080 35 1 0.000000123 -0.000001739 -0.000000755 36 1 0.000000040 -0.000003298 -0.000001366 37 1 -0.000000273 -0.000002243 -0.000000856 38 1 0.000000046 -0.000001257 -0.000000557 39 1 0.000001811 0.000001555 0.000000117 40 1 0.000001523 0.000000547 -0.000000215 41 1 0.000000850 0.000002033 0.000000587 42 1 0.000000119 0.000001509 0.000000594 43 1 -0.000000818 -0.000000454 0.000000040 44 1 -0.000001864 -0.000000912 0.000000144 45 1 -0.000001470 -0.000000554 0.000000186 46 1 0.000002277 -0.000000201 -0.000000718 47 1 0.000002297 -0.000001626 -0.000001324 48 1 0.000001953 -0.000000628 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 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 0.000000209 RMS 0.000000051 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 1.68D-11 DEPred=-1.05D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00229 0.00338 0.00375 0.00502 Eigenvalues --- 0.00727 0.01008 0.01253 0.01366 0.01652 Eigenvalues --- 0.01774 0.01832 0.01922 0.02096 0.02102 Eigenvalues --- 0.02151 0.02160 0.02192 0.02196 0.02204 Eigenvalues --- 0.02206 0.02212 0.02221 0.02235 0.02246 Eigenvalues --- 0.02266 0.02268 0.02286 0.02297 0.02401 Eigenvalues --- 0.02492 0.02808 0.03063 0.03618 0.04457 Eigenvalues --- 0.04829 0.04961 0.05133 0.05496 0.05567 Eigenvalues --- 0.05667 0.05955 0.06714 0.06934 0.07809 Eigenvalues --- 0.07853 0.08545 0.08759 0.09478 0.13107 Eigenvalues --- 0.13923 0.15567 0.15908 0.15961 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16017 0.16043 0.16420 0.17467 0.17986 Eigenvalues --- 0.19077 0.19943 0.21798 0.22012 0.22270 Eigenvalues --- 0.22811 0.23016 0.23180 0.23640 0.24142 Eigenvalues --- 0.24515 0.24685 0.24871 0.24983 0.25116 Eigenvalues --- 0.25204 0.25247 0.25878 0.26357 0.27413 Eigenvalues --- 0.29120 0.29512 0.30246 0.30707 0.31293 Eigenvalues --- 0.33259 0.34104 0.34345 0.34557 0.34579 Eigenvalues --- 0.34660 0.34905 0.35140 0.35411 0.35491 Eigenvalues --- 0.35495 0.35507 0.35550 0.35583 0.35598 Eigenvalues --- 0.35768 0.35925 0.36103 0.36619 0.38283 Eigenvalues --- 0.39016 0.39517 0.40342 0.42530 0.42756 Eigenvalues --- 0.43162 0.43992 0.45709 0.45838 0.46404 Eigenvalues --- 0.46911 0.46994 0.47324 0.47666 0.48036 Eigenvalues --- 0.48646 0.49497 0.50066 0.50408 0.52347 Eigenvalues --- 0.53256 0.53798 0.54572 0.56905 0.60134 Eigenvalues --- 0.64875 0.67896 1.30347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.76991584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43457592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84153 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73979 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 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0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000184 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.406533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.947516 6.664930 2 9 0 -2.011510 10.803116 2.889730 3 9 0 2.350455 9.529493 -0.057380 4 8 0 1.107038 8.410688 4.442221 5 7 0 1.134149 11.170717 5.057495 6 7 0 2.182709 10.901457 5.860893 7 7 0 2.701684 12.555668 4.412704 8 7 0 -0.483058 7.355931 6.490665 9 7 0 3.712661 4.224921 12.039358 10 6 0 3.095456 11.756095 5.439300 11 6 0 1.462166 12.153021 4.199065 12 6 0 -0.086757 10.392943 5.137919 13 6 0 -0.044986 9.172809 4.182697 14 6 0 -1.330230 8.307941 4.366111 15 6 0 -1.303539 7.079353 3.446965 16 6 0 -1.463239 7.860834 5.798744 17 6 0 -2.194687 7.255986 8.035834 18 6 0 -0.875993 7.013156 7.769673 19 6 0 2.938060 4.698230 11.320494 20 6 0 0.107476 6.424441 8.696821 21 6 0 -0.142959 6.372082 10.074309 22 6 0 0.779629 5.803871 10.938413 23 6 0 1.975754 5.285726 10.427668 24 6 0 2.242360 5.340133 9.055322 25 6 0 1.310138 5.907434 8.199271 26 6 0 0.061087 9.664468 2.744107 27 6 0 1.175307 9.353185 1.965820 28 6 0 1.265853 9.842508 0.671820 29 6 0 0.286647 10.641019 0.103426 30 6 0 -0.829849 10.957606 0.870881 31 6 0 -0.920228 10.467491 2.162848 32 1 0 4.075881 11.808887 5.890932 33 1 0 0.774501 12.537155 3.457963 34 1 0 0.973788 7.975263 5.303788 35 1 0 -2.195490 8.928219 4.118750 36 1 0 -2.751198 7.051501 8.938396 37 1 0 -1.057020 6.792705 10.479363 38 1 0 0.584451 5.766469 12.004054 39 1 0 3.171320 4.937311 8.667862 40 1 0 1.505752 5.947068 7.134000 41 1 0 1.965628 8.736388 2.373623 42 1 0 0.400011 11.002649 -0.911411 43 1 0 -1.629130 11.578408 0.483678 44 1 0 -0.935035 11.038155 4.903694 45 1 0 -0.171302 10.052918 6.171593 46 1 0 -0.415608 6.478927 3.655573 47 1 0 -2.191403 6.465165 3.611188 48 1 0 -1.283066 7.385981 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828249 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660520 4.226024 4.800440 0.000000 5 N 5.455253 3.837905 5.507719 2.827907 0.000000 6 N 5.987563 5.140910 6.077531 3.061638 1.348119 7 N 7.641769 5.254055 5.409506 4.441242 2.188838 8 N 2.555509 5.214018 7.458556 2.799471 4.384281 9 N 9.343827 12.639402 13.278749 9.056843 10.180335 10 C 7.260354 5.787018 5.977146 4.017427 2.082106 11 C 6.584009 3.950067 5.078315 3.767002 1.345147 12 C 4.072450 2.987855 5.803162 2.416294 1.449832 13 C 4.022168 2.863019 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882763 2.440619 3.840138 15 C 3.723296 3.831207 5.624526 2.928116 5.027463 16 C 1.734122 4.173726 7.184906 2.957839 4.272142 17 C 1.716959 6.252846 9.556530 5.014855 5.939425 18 C 2.539533 6.282280 8.832026 4.117941 5.355548 19 C 8.188715 11.525869 12.375072 8.027803 9.185441 20 C 3.984517 7.575303 9.555540 4.800617 6.068434 21 C 4.696667 8.645445 10.901260 6.118726 7.058776 22 C 6.071688 9.877460 11.715597 7.007367 7.969561 23 C 6.755365 10.156790 11.317517 6.807762 8.011253 24 C 6.293532 9.271144 10.030142 5.656674 7.155868 25 C 4.977564 7.949357 9.076004 4.519176 6.132199 26 C 5.240810 2.369258 3.620463 2.355752 2.961758 27 C 6.417431 3.621010 2.346358 2.650571 3.586582 28 C 7.575742 4.072223 1.343901 4.036244 4.584281 29 C 7.801841 3.615424 2.349606 4.946975 5.053874 30 C 6.868925 2.344342 3.607701 4.795080 4.629303 31 C 5.549061 1.353476 4.062834 3.679102 3.618560 32 H 8.065704 6.861131 6.599633 4.739256 3.123406 33 H 6.731909 3.330411 4.887463 4.255241 2.134246 34 H 4.165579 4.768274 5.749171 0.974498 3.208941 35 H 2.834420 2.249351 6.202194 3.358446 4.122686 36 H 2.452828 7.155985 10.634440 6.078566 6.864784 37 H 4.417734 8.636954 11.407184 6.614234 7.305125 38 H 6.771105 10.732089 12.757637 8.027845 8.818319 39 H 7.120630 9.729142 9.894028 5.846507 7.485997 40 H 4.918523 7.346167 8.078567 3.670704 5.633513 41 H 6.582503 4.511691 2.585901 2.263262 3.717591 42 H 8.834299 4.505986 2.589167 5.989952 6.016232 43 H 7.291815 2.556634 4.508647 5.761175 5.359266 44 H 4.094726 2.295668 6.138628 3.359554 2.079123 45 H 3.531270 3.836638 6.740425 2.705882 2.048143 46 H 4.207418 4.672476 5.544644 2.582434 5.136149 47 H 3.481109 4.401214 6.593707 3.918595 5.940818 48 H 4.619259 3.528238 4.881588 3.307299 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480366 6.441876 0.000000 9 N 9.224442 11.339721 7.628583 0.000000 10 C 1.319565 1.359512 5.768238 10.032960 0.000000 11 C 2.201651 1.320671 5.661043 11.374960 2.088868 12 C 2.435519 3.602600 3.348196 10.005495 3.474981 13 C 3.281340 4.363581 2.969793 10.016419 4.256147 14 C 4.615348 5.856765 2.477449 10.048907 5.712109 15 C 5.708716 6.853064 3.164458 10.350810 6.722534 16 C 4.747861 6.427220 1.301705 8.885667 6.006992 17 C 6.097657 8.073918 2.308075 7.753214 7.414754 18 C 5.302639 7.401923 1.381215 6.860044 6.610485 19 C 8.298061 10.464835 6.488041 1.157927 9.188399 20 C 5.691463 7.916788 2.466481 5.385889 6.925749 21 C 6.608845 8.853389 3.731773 4.830893 7.807575 22 C 7.330431 9.584672 4.877061 3.508253 8.428064 23 C 7.241181 9.463552 5.082470 2.596093 8.246406 24 C 6.413755 8.592370 4.250742 3.508555 7.414037 25 C 5.582979 7.776471 2.869326 4.832105 6.709071 26 C 3.968094 4.256290 4.434200 11.372087 4.565781 27 C 4.310870 4.309637 5.216649 11.585053 4.639613 28 C 5.374800 4.839118 6.565114 12.913756 5.453268 29 C 6.067232 5.297940 7.223646 13.977495 6.132239 30 C 5.829140 5.250718 6.683883 13.809356 6.075858 31 C 4.846863 4.747693 5.348171 12.568962 5.340539 32 H 2.099626 2.152036 6.400970 9.769934 1.080737 33 H 3.229959 2.150793 6.133826 12.303105 3.150014 34 H 3.214727 4.975919 1.978548 8.181345 4.337572 35 H 5.108557 6.101403 3.321219 10.943642 6.142869 36 H 6.973996 8.972830 3.350899 7.706296 8.280111 37 H 6.979108 9.173001 4.068951 5.637105 8.202470 38 H 8.164616 10.402139 5.836388 3.487594 9.234541 39 H 6.665393 8.738781 4.893300 3.488200 7.544877 40 H 5.159946 7.246330 2.520742 5.647901 6.256513 41 H 4.110438 4.391644 4.985154 10.808880 4.448991 42 H 7.003738 6.004646 8.298740 14.987784 6.940074 43 H 6.625921 5.928595 7.431466 14.701778 6.849196 44 H 3.264237 3.971102 4.035038 10.905914 4.128822 45 H 2.521491 4.196605 2.733631 9.136815 3.756164 46 H 5.583319 6.871502 2.968406 9.613064 6.584660 47 H 6.623799 7.853595 3.464577 10.531416 7.699792 48 H 6.029620 6.830794 4.169454 11.308852 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339676 1.550136 0.000000 14 C 4.755000 2.547380 1.559965 0.000000 15 C 5.827253 3.914046 2.551042 1.534590 0.000000 16 C 5.435057 2.956851 2.518795 1.506663 2.483360 17 C 7.216255 4.762539 4.810623 3.914175 4.677933 18 C 6.680902 4.355684 4.268615 3.669746 4.344304 19 C 10.414746 8.933280 8.936922 8.922542 9.254910 20 C 7.408214 5.334090 5.287163 4.936560 5.475478 21 C 8.397272 6.366979 6.524168 6.143345 6.765268 22 C 9.284201 7.446874 7.594040 7.342821 7.879608 23 C 9.285420 7.636691 7.628400 7.536962 7.918401 24 C 8.402820 6.804536 6.607861 6.599998 6.859442 25 C 7.418364 5.607403 5.350879 5.237088 5.548793 26 C 3.205124 2.506565 1.523981 2.531171 3.006498 27 C 3.592875 3.568770 2.536965 3.623762 3.675429 28 C 4.221193 4.698785 3.806974 4.768892 4.683827 29 C 4.521311 5.054413 4.348110 5.121330 5.137451 30 C 4.214161 4.367911 3.843127 4.414491 4.679897 31 C 3.558510 3.090515 2.553828 3.112255 3.643537 32 H 3.132467 4.460883 5.181555 6.618741 7.568330 33 H 1.081515 2.856863 3.537742 4.810497 5.840032 34 H 4.348861 2.645268 1.931027 2.509663 3.071915 35 H 4.876910 2.762405 2.165313 1.092981 2.159902 36 H 8.138748 5.719100 5.868579 4.950110 5.679112 37 H 8.632580 6.514149 6.807137 6.304160 7.042553 38 H 10.123058 8.306539 8.554121 8.274253 8.860696 39 H 8.657819 7.269076 6.957067 7.080265 7.202115 40 H 6.865100 5.127009 4.639007 4.612778 4.771625 41 H 3.906289 3.820706 2.739668 3.875081 3.819068 42 H 5.344950 6.099433 5.431046 6.173120 6.106535 43 H 4.867278 5.044424 4.688194 5.085134 5.397090 44 H 2.736056 1.091209 2.188958 2.810559 4.234378 45 H 3.312026 1.091442 2.178590 2.765470 4.188990 46 H 6.001397 4.198215 2.769877 2.164876 1.091994 47 H 6.785711 4.710401 3.502151 2.169643 1.092016 48 H 5.788087 4.239787 2.812102 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024278 2.501931 3.721214 1.401046 22 C 5.973086 4.402290 3.774171 2.455046 2.421080 23 C 6.315441 5.195707 4.263967 1.438166 2.789797 24 C 5.539918 4.939355 3.765105 2.455004 2.421151 25 C 4.155709 3.758870 2.487236 3.722142 1.400446 26 C 3.861019 6.236319 5.758810 10.319637 6.777517 27 C 4.886752 7.252598 6.585460 10.596501 7.417829 28 C 6.136801 8.537807 7.935507 11.943791 8.799186 29 C 6.574813 8.974328 8.560634 12.968012 9.573822 30 C 5.854486 8.179323 7.946958 12.750346 9.092497 31 C 4.506580 6.813955 6.585657 11.490572 7.752112 32 H 6.802754 8.040493 7.144911 9.018659 7.253517 33 H 5.688121 7.593664 7.199274 11.311461 8.078109 34 H 2.489413 4.245076 3.229231 7.127276 3.829912 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488736 1.079878 2.209928 6.601510 2.936593 37 H 4.818102 2.734913 2.724662 4.588572 2.160815 38 H 6.861871 5.068436 4.649420 2.673549 3.405616 39 H 6.185302 5.879604 4.636444 2.673580 3.405809 40 H 3.776283 4.027384 2.685765 4.597590 2.150691 41 H 4.924954 7.180560 6.337325 9.864017 6.984315 42 H 7.639952 10.041072 9.638747 13.993101 10.647238 43 H 6.488282 8.719992 8.631018 13.624708 9.850630 44 H 3.342975 5.069697 4.941451 9.816865 6.063085 45 H 2.571644 3.923304 3.505796 8.053074 4.429486 46 H 2.756878 4.791203 4.174108 8.553887 5.068606 47 H 2.695091 4.494764 4.395861 9.426921 5.581234 48 H 3.437677 5.711760 5.399174 10.229306 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038239 9.086647 9.048560 7.955454 6.740493 27 C 8.739130 9.657205 9.422729 8.216096 7.123713 28 C 10.121038 11.043095 10.790960 9.565984 8.494074 29 C 10.854809 11.875940 11.752541 10.585869 9.433825 30 C 10.305432 11.423948 11.461841 10.391320 9.153637 31 C 8.942468 10.082133 10.175690 9.154123 7.887145 32 H 8.053452 8.508969 8.218523 7.431011 6.914109 33 H 9.089879 10.064506 10.129315 9.234834 8.168238 34 H 5.155112 6.041658 5.872963 4.756804 3.573915 35 H 6.798191 8.069739 8.394611 7.545768 6.169702 36 H 2.924863 4.245396 5.261176 5.279969 4.283649 37 H 1.084666 2.135837 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326862 9.130272 8.762124 7.500414 6.509287 42 H 11.934110 12.945644 12.796127 11.610085 10.478266 43 H 11.013389 12.183960 12.307558 11.286168 10.016468 44 H 7.009628 8.170412 8.489843 7.733001 6.498148 45 H 5.364751 6.456101 6.741672 6.029261 4.846770 46 H 6.425412 7.411076 7.280358 6.125270 4.893873 47 H 6.780613 7.934265 8.075932 7.110734 5.798479 48 H 7.825689 8.926529 8.915932 7.805352 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382233 1.391322 0.000000 31 C 1.394879 2.381547 2.718956 2.393298 1.384759 32 H 5.533499 5.463543 6.245161 7.015514 7.070486 33 H 3.044812 3.539039 3.907063 3.884102 3.429563 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742963 4.022186 4.969723 5.021704 4.065961 36 H 7.287370 8.326585 9.605348 10.008488 9.167008 37 H 8.326546 9.166229 10.530192 11.147870 10.474775 38 H 10.060563 10.676132 12.062253 12.863703 12.365099 39 H 8.192095 8.270513 9.572275 10.686588 10.632319 40 H 5.931044 6.198461 7.549290 8.540981 8.353872 41 H 2.150783 1.082290 2.146933 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990460 4.917544 4.969184 4.034988 45 H 3.457247 4.471186 5.688338 6.113773 5.417535 46 H 3.347488 3.694271 4.800393 5.516694 5.290053 47 H 4.007628 4.731029 5.656762 5.990232 5.435543 48 H 2.667863 3.178200 3.938775 4.281118 3.911063 31 32 33 34 35 31 C 0.000000 32 H 6.376446 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966326 4.925206 0.000000 35 H 2.796642 7.125235 4.720372 3.515219 0.000000 36 H 7.805735 8.861646 8.518105 5.285758 5.201911 37 H 9.093250 8.518359 9.254903 5.684118 6.805434 38 H 11.009678 9.277454 10.904769 7.065686 8.938834 39 H 9.467780 7.466466 9.520789 5.037389 8.088536 40 H 7.143666 6.520099 7.581374 2.783206 5.628338 41 H 3.371841 5.124927 4.128003 3.185737 4.516323 42 H 3.388287 7.773925 4.646114 6.937072 6.028465 43 H 2.134547 7.863757 3.942462 6.556776 4.534095 44 H 2.799663 5.165070 2.694375 3.631114 2.580061 45 H 4.099122 4.604428 3.798653 2.526058 3.094584 46 H 4.288533 7.319752 6.177179 2.624129 3.062930 47 H 4.442093 8.545843 6.759373 3.894062 2.514810 48 H 3.111756 7.776597 5.647125 3.725540 2.483802 36 37 38 39 40 36 H 0.000000 37 H 2.304733 0.000000 38 H 4.709153 2.464198 0.000000 39 H 6.294380 4.960129 4.302276 0.000000 40 H 4.753656 4.298180 4.959722 2.479205 0.000000 41 H 8.257332 8.866640 10.172181 7.450108 5.536513 42 H 11.070699 12.230956 13.937748 11.671800 9.566096 43 H 9.655786 11.097026 13.091893 11.581423 9.261008 44 H 5.955727 7.009052 8.972994 8.261441 6.070492 45 H 4.829034 5.474520 7.277528 6.601054 4.538363 46 H 5.804399 6.861047 8.438296 6.353398 4.009233 47 H 5.388535 6.968926 8.867567 7.527489 5.132990 48 H 6.710717 8.105474 9.918241 8.070860 5.680685 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966493 4.506682 0.000000 45 H 4.552394 7.169192 6.066693 1.778074 0.000000 46 H 3.522756 6.479709 6.126848 4.755435 4.377608 47 H 4.896011 6.910722 6.020193 4.915411 4.848551 48 H 3.518273 5.183673 4.622106 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359003 0.0722492 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922638100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000035 0.000006 -0.000011 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 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000146 -0.000002952 -0.000001075 2 9 -0.000001181 -0.000001242 -0.000000289 3 9 0.000000837 0.000002904 0.000001078 4 8 0.000000387 0.000001166 0.000000191 5 7 -0.000002499 0.000000627 0.000001132 6 7 -0.000002177 0.000001708 0.000001494 7 7 -0.000002977 0.000002396 0.000001761 8 7 0.000000770 -0.000000881 -0.000000697 9 7 0.000001442 0.000001174 0.000000290 10 6 -0.000002493 0.000001940 0.000001282 11 6 -0.000002256 0.000001034 0.000000943 12 6 -0.000000891 0.000000208 0.000000223 13 6 -0.000000003 -0.000000622 0.000000195 14 6 0.000000485 -0.000000923 -0.000000658 15 6 0.000001664 -0.000001104 -0.000001075 16 6 0.000000499 -0.000001516 -0.000000601 17 6 0.000000271 -0.000002635 -0.000001185 18 6 0.000000391 -0.000001454 -0.000000794 19 6 0.000000806 0.000000923 -0.000000327 20 6 0.000000469 -0.000000863 -0.000000632 21 6 0.000000197 -0.000001506 -0.000000475 22 6 0.000000142 -0.000000804 -0.000000416 23 6 0.000001234 0.000000068 -0.000000004 24 6 0.000001384 0.000000804 -0.000000280 25 6 0.000001448 0.000000119 -0.000000289 26 6 0.000000171 0.000000370 0.000000137 27 6 0.000000289 0.000001485 0.000000672 28 6 0.000000845 0.000001894 0.000000111 29 6 -0.000000027 0.000001123 0.000000732 30 6 -0.000000544 0.000000132 0.000000165 31 6 -0.000000308 -0.000000231 -0.000000329 32 1 -0.000002826 0.000002888 0.000002061 33 1 -0.000002634 0.000000905 0.000001149 34 1 0.000000517 0.000000500 0.000000138 35 1 0.000000174 -0.000001822 -0.000000675 36 1 -0.000000069 -0.000003297 -0.000001393 37 1 -0.000000269 -0.000002344 -0.000000836 38 1 -0.000000016 -0.000001286 -0.000000562 39 1 0.000001862 0.000001589 0.000000109 40 1 0.000001576 0.000000561 -0.000000165 41 1 0.000000887 0.000001981 0.000000645 42 1 0.000000163 0.000001514 0.000000555 43 1 -0.000000801 -0.000000454 0.000000057 44 1 -0.000001806 -0.000000991 0.000000319 45 1 -0.000001582 -0.000000691 0.000000112 46 1 0.000002293 -0.000000194 -0.000000691 47 1 0.000002365 -0.000001596 -0.000001309 48 1 0.000001939 -0.000000608 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 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 0.000000387 RMS 0.000000100 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= 2.18D-11 DEPred=-2.41D-11 R=-9.07D-01 Trust test=-9.07D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00224 0.00278 0.00363 0.00610 Eigenvalues --- 0.00714 0.00990 0.01193 0.01460 0.01653 Eigenvalues --- 0.01748 0.01832 0.01920 0.02088 0.02102 Eigenvalues --- 0.02151 0.02160 0.02189 0.02199 0.02203 Eigenvalues --- 0.02207 0.02212 0.02221 0.02235 0.02245 Eigenvalues --- 0.02266 0.02268 0.02287 0.02313 0.02404 Eigenvalues --- 0.02492 0.02783 0.03030 0.03646 0.04444 Eigenvalues --- 0.04898 0.05032 0.05078 0.05422 0.05559 Eigenvalues --- 0.05666 0.05954 0.06713 0.06982 0.07754 Eigenvalues --- 0.08052 0.08427 0.08759 0.09469 0.12955 Eigenvalues --- 0.13234 0.15614 0.15943 0.15975 0.15994 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16036 0.16402 0.17406 0.18003 Eigenvalues --- 0.18922 0.19919 0.21761 0.22014 0.22364 Eigenvalues --- 0.22743 0.22997 0.23206 0.23642 0.24102 Eigenvalues --- 0.24459 0.24664 0.24820 0.24952 0.25097 Eigenvalues --- 0.25127 0.25243 0.25864 0.26582 0.27567 Eigenvalues --- 0.29181 0.29445 0.30100 0.30731 0.31328 Eigenvalues --- 0.33209 0.34129 0.34240 0.34549 0.34585 Eigenvalues --- 0.34680 0.34918 0.35130 0.35409 0.35487 Eigenvalues --- 0.35492 0.35507 0.35549 0.35566 0.35597 Eigenvalues --- 0.35765 0.35933 0.36102 0.36685 0.38040 Eigenvalues --- 0.39221 0.39501 0.40291 0.42517 0.42739 Eigenvalues --- 0.43056 0.43980 0.45573 0.45840 0.46336 Eigenvalues --- 0.46914 0.46953 0.47324 0.47693 0.48028 Eigenvalues --- 0.48668 0.49479 0.50261 0.50509 0.52323 Eigenvalues --- 0.53223 0.53800 0.54588 0.56848 0.60157 Eigenvalues --- 0.64783 0.68233 1.30278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.45011188D-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= 1.58191151D-03 Quartic linear search produced a step of -0.69892. Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84153 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25557 0.00000 0.00000 -0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91253 -0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88991 0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 -0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07962 -0.00000 -0.00000 0.00000 -0.00000 2.07962 A54 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 -0.00000 0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 0.00000 2.08662 A61 2.09370 0.00000 -0.00000 0.00000 -0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 -0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 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D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 0.00000 3.10938 D107 -3.13056 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.927806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947516 6.664933 2 9 0 -2.011513 10.803120 2.889722 3 9 0 2.350454 9.529479 -0.057377 4 8 0 1.107033 8.410695 4.442226 5 7 0 1.134148 11.170718 5.057503 6 7 0 2.182699 10.901457 5.860911 7 7 0 2.701704 12.555642 4.412703 8 7 0 -0.483061 7.355937 6.490666 9 7 0 3.712671 4.224930 12.039351 10 6 0 3.095459 11.756077 5.439312 11 6 0 1.462183 12.153006 4.199060 12 6 0 -0.086762 10.392950 5.137920 13 6 0 -0.044990 9.172814 4.182699 14 6 0 -1.330235 8.307947 4.366113 15 6 0 -1.303548 7.079361 3.446966 16 6 0 -1.463243 7.860839 5.798746 17 6 0 -2.194689 7.255984 8.035835 18 6 0 -0.875994 7.013158 7.769673 19 6 0 2.938068 4.698237 11.320487 20 6 0 0.107477 6.424444 8.696820 21 6 0 -0.142968 6.372059 10.074304 22 6 0 0.779622 5.803850 10.938407 23 6 0 1.975760 5.285733 10.427664 24 6 0 2.242375 5.340165 9.055320 25 6 0 1.310152 5.907464 8.199271 26 6 0 0.061085 9.664469 2.744108 27 6 0 1.175304 9.353182 1.965822 28 6 0 1.265853 9.842500 0.671820 29 6 0 0.286648 10.641010 0.103423 30 6 0 -0.829848 10.957601 0.870876 31 6 0 -0.920229 10.467492 2.162843 32 1 0 4.075882 11.808862 5.890951 33 1 0 0.774527 12.537141 3.457950 34 1 0 0.973782 7.975268 5.303792 35 1 0 -2.195495 8.928227 4.118755 36 1 0 -2.751200 7.051497 8.938397 37 1 0 -1.057039 6.792660 10.479358 38 1 0 0.584436 5.766428 12.004046 39 1 0 3.171346 4.937364 8.667861 40 1 0 1.505774 5.947117 7.134002 41 1 0 1.965623 8.736384 2.373629 42 1 0 0.400014 11.002636 -0.911415 43 1 0 -1.629128 11.578404 0.483669 44 1 0 -0.935037 11.038164 4.903691 45 1 0 -0.171314 10.052925 6.171592 46 1 0 -0.415613 6.478938 3.655566 47 1 0 -2.191409 6.465169 3.611197 48 1 0 -1.283086 7.385989 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828260 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660520 4.226026 4.800438 0.000000 5 N 5.455255 3.837913 5.507728 2.827902 0.000000 6 N 5.987557 5.140918 6.077549 3.061636 1.348120 7 N 7.641772 5.254067 5.409497 4.441220 2.188838 8 N 2.555509 5.214022 7.458550 2.799467 4.384276 9 N 9.343827 12.639405 13.278732 9.056836 10.180322 10 C 7.260350 5.787028 5.977153 4.017412 2.082106 11 C 6.584017 3.950079 5.078305 3.766983 1.345147 12 C 4.072455 2.987858 5.803164 2.416293 1.449831 13 C 4.022170 2.863021 4.882992 1.405468 2.479369 14 C 2.842628 2.978213 5.882761 2.440620 3.840138 15 C 3.723293 3.831203 5.624521 2.928122 5.027464 16 C 1.734122 4.173732 7.184903 2.957839 4.272140 17 C 1.716959 6.252855 9.556526 5.014853 5.939425 18 C 2.539534 6.282287 8.832019 4.117938 5.355544 19 C 8.188715 11.525872 12.375055 8.027796 9.185430 20 C 3.984517 7.575309 9.555530 4.800612 6.068427 21 C 4.696666 8.645460 10.901258 6.118729 7.058786 22 C 6.071688 9.877472 11.715592 7.007368 7.969567 23 C 6.755366 10.156794 11.317503 6.807756 8.011242 24 C 6.293533 9.271140 10.030119 5.656659 7.155841 25 C 4.977565 7.949352 9.075983 4.519160 6.132172 26 C 5.240814 2.369259 3.620463 2.355752 2.961764 27 C 6.417431 3.621010 2.346358 2.650570 3.586589 28 C 7.575744 4.072224 1.343901 4.036242 4.584291 29 C 7.801846 3.615423 2.349607 4.946974 5.053884 30 C 6.868932 2.344342 3.607701 4.795080 4.629314 31 C 5.549069 1.353477 4.062833 3.679102 3.618569 32 H 8.065696 6.861141 6.599644 4.739241 3.123406 33 H 6.731924 3.330425 4.887444 4.255223 2.134246 34 H 4.165578 4.768276 5.749168 0.974498 3.208937 35 H 2.834421 2.249354 6.202196 3.358447 4.122685 36 H 2.452827 7.155996 10.634436 6.078564 6.864784 37 H 4.417733 8.636978 11.407190 6.614243 7.305150 38 H 6.771103 10.732106 12.757637 8.027850 8.818333 39 H 7.120632 9.729131 9.893997 5.846486 7.485958 40 H 4.918527 7.346154 8.078536 3.670677 5.633469 41 H 6.582501 4.511691 2.585901 2.263260 3.717595 42 H 8.834305 4.505986 2.589167 5.989951 6.016243 43 H 7.291824 2.556634 4.508647 5.761175 5.359278 44 H 4.094738 2.295673 6.138630 3.359553 2.079124 45 H 3.531269 3.836638 6.740428 2.705882 2.048143 46 H 4.207421 4.672469 5.544627 2.582435 5.136146 47 H 3.481102 4.401216 6.593705 3.918597 5.940818 48 H 4.619254 3.528229 4.881591 3.307312 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480354 6.441862 0.000000 9 N 9.224421 11.339690 7.628583 0.000000 10 C 1.319565 1.359512 5.768221 10.032927 0.000000 11 C 2.201651 1.320671 5.661034 11.374940 2.088868 12 C 2.435518 3.602599 3.348197 10.005494 3.474979 13 C 3.281341 4.363572 2.969792 10.016415 4.256142 14 C 4.615345 5.856758 2.477449 10.048906 5.712103 15 C 5.708718 6.853054 3.164459 10.350812 6.722528 16 C 4.747854 6.427214 1.301705 8.885667 6.006982 17 C 6.097646 8.073917 2.308075 7.753214 7.414744 18 C 5.302626 7.401912 1.381215 6.860044 6.610469 19 C 8.298041 10.464806 6.488040 1.157927 9.188367 20 C 5.691447 7.916771 2.466481 5.385889 6.925728 21 C 6.608847 8.853394 3.731775 4.830893 7.807574 22 C 7.330429 9.584670 4.877063 3.508253 8.428057 23 C 7.241161 9.463527 5.082470 2.596092 8.246377 24 C 6.413718 8.592321 4.250740 3.508555 7.413986 25 C 5.582941 7.776425 2.869323 4.832105 6.709021 26 C 3.968104 4.256285 4.434198 11.372081 4.565783 27 C 4.310884 4.309626 5.216644 11.585041 4.639615 28 C 5.374818 4.839113 6.565109 12.913743 5.453276 29 C 6.067249 5.297943 7.223643 13.977485 6.132251 30 C 5.829155 5.250727 6.683883 13.809351 6.075871 31 C 4.846874 4.747699 5.348171 12.568959 5.340548 32 H 2.099626 2.152036 6.400950 9.769891 1.080737 33 H 3.229959 2.150793 6.133821 12.303089 3.150014 34 H 3.214722 4.975900 1.978543 8.181339 4.337556 35 H 5.108554 6.101402 3.321218 10.943641 6.142866 36 H 6.973985 8.972830 3.350900 7.706298 8.280102 37 H 6.979124 9.173027 4.068956 5.637105 8.202488 38 H 8.164623 10.402151 5.836390 3.487595 9.234547 39 H 6.665343 8.738712 4.893298 3.488200 7.544808 40 H 5.159891 7.246263 2.520738 5.647900 6.256444 41 H 4.110450 4.391625 4.985146 10.808865 4.448987 42 H 7.003756 6.004651 8.298737 14.987773 6.940088 43 H 6.625935 5.928610 7.431467 14.701775 6.849211 44 H 3.264236 3.971108 4.035043 10.905916 4.128824 45 H 2.521488 4.196608 2.733631 9.136819 3.756164 46 H 5.583319 6.871482 2.968412 9.613071 6.584647 47 H 6.623796 7.853587 3.464573 10.531411 7.699784 48 H 6.029630 6.830791 4.169457 11.308857 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547380 1.559965 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435055 2.956853 2.518795 1.506663 2.483360 17 C 7.216259 4.762544 4.810624 3.914175 4.677931 18 C 6.680898 4.355687 4.268615 3.669746 4.344305 19 C 10.414727 8.933280 8.936918 8.922541 9.254912 20 C 7.408205 5.334092 5.287162 4.936559 5.475479 21 C 8.397283 6.366994 6.524174 6.143347 6.765267 22 C 9.284206 7.446886 7.594044 7.342823 7.879607 23 C 9.285404 7.636692 7.628397 7.536961 7.918403 24 C 8.402784 6.804524 6.607850 6.599995 6.859447 25 C 7.418329 5.607390 5.350867 5.237085 5.548799 26 C 3.205118 2.506567 1.523982 2.531171 3.006496 27 C 3.592864 3.568772 2.536965 3.623760 3.675427 28 C 4.221186 4.698788 3.806975 4.768892 4.683823 29 C 4.521311 5.054416 4.348111 5.121330 5.137446 30 C 4.214168 4.367914 3.843129 4.414492 4.679892 31 C 3.558515 3.090519 2.553830 3.112256 3.643534 32 H 3.132467 4.460881 5.181550 6.618733 7.568323 33 H 1.081515 2.856864 3.537734 4.810495 5.840024 34 H 4.348846 2.645270 1.931027 2.509664 3.071919 35 H 4.876911 2.762402 2.165313 1.092981 2.159902 36 H 8.138754 5.719105 5.868580 4.950110 5.679109 37 H 8.632609 6.514176 6.807151 6.304165 7.042549 38 H 10.123074 8.306558 8.554129 8.274255 8.860693 39 H 8.657766 7.269056 6.957050 7.080261 7.202122 40 H 6.865046 5.126982 4.638986 4.612773 4.771635 41 H 3.906272 3.820707 2.739666 3.875079 3.819066 42 H 5.344951 6.099436 5.431047 6.173120 6.106529 43 H 4.867289 5.044427 4.688195 5.085135 5.397085 44 H 2.736064 1.091209 2.188959 2.810561 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001380 4.198215 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239791 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402289 3.774171 2.455046 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939358 3.765106 2.455003 2.421152 25 C 4.155708 3.758873 2.487236 3.722141 1.400446 26 C 3.861020 6.236321 5.758809 10.319631 6.777514 27 C 4.886750 7.252596 6.585456 10.596490 7.417823 28 C 6.136800 8.537806 7.935503 11.943779 8.799180 29 C 6.574814 8.974330 8.560633 12.968003 9.573818 30 C 5.854488 8.179328 7.946960 12.750342 9.092497 31 C 4.506583 6.813961 6.585660 11.490570 7.752114 32 H 6.802742 8.040478 7.144890 9.018618 7.253489 33 H 5.688123 7.593675 7.199276 11.311446 8.078105 34 H 2.489411 4.245073 3.229226 7.127270 3.829906 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601512 2.936595 37 H 4.818105 2.734908 2.724663 4.588571 2.160815 38 H 6.861872 5.068433 4.649419 2.673550 3.405616 39 H 6.185300 5.879608 4.636445 2.673579 3.405810 40 H 3.776281 4.027389 2.685766 4.597589 2.150692 41 H 4.924950 7.180554 6.337318 9.864003 6.984305 42 H 7.639953 10.041074 9.638746 13.993091 10.647234 43 H 6.488286 8.719999 8.631022 13.624706 9.850632 44 H 3.342981 5.069708 4.941459 9.816868 6.063092 45 H 2.571641 3.923306 3.505798 8.053077 4.429489 46 H 2.756882 4.791207 4.174113 8.553893 5.068612 47 H 2.695087 4.494755 4.395855 9.426916 5.581227 48 H 3.437677 5.711757 5.399175 10.229311 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038245 9.086651 9.048556 7.955441 6.740479 27 C 8.739132 9.657205 9.422720 8.216077 7.123696 28 C 10.121040 11.043094 10.790950 9.565965 8.494056 29 C 10.854814 11.875943 11.752534 10.585853 9.433810 30 C 10.305441 11.423954 11.461838 10.391308 9.153626 31 C 8.942478 10.082141 10.175689 9.154113 7.887135 32 H 8.053445 8.508955 8.218485 7.430950 6.914051 33 H 9.089894 10.064515 10.129304 9.234804 8.168209 34 H 5.155114 6.041659 5.872958 4.756791 3.573899 35 H 6.798194 8.069740 8.394610 7.545764 6.169698 36 H 2.924859 4.245394 5.261178 5.279974 4.283655 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326860 9.130267 8.762111 7.500393 6.509265 42 H 11.934115 12.945646 12.796119 11.610068 10.478250 43 H 11.013400 12.183969 12.307558 11.286158 10.016458 44 H 7.009648 8.170429 8.489847 7.732993 6.498139 45 H 5.364768 6.456116 6.741676 6.029253 4.846758 46 H 6.425415 7.411079 7.280365 6.125279 4.893884 47 H 6.780601 7.934254 8.075927 7.110735 5.798481 48 H 7.825689 8.926531 8.915937 7.805360 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533502 5.463548 6.245172 7.015529 7.070501 33 H 3.044801 3.539020 3.907047 3.884094 3.429565 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742965 4.022187 4.969727 5.021708 4.065965 36 H 7.287372 8.326583 9.605348 10.008491 9.167014 37 H 8.326560 9.166238 10.530202 11.147884 10.474793 38 H 10.060571 10.676135 12.062257 12.863711 12.365111 39 H 8.192076 8.270487 9.572248 10.686564 10.632300 40 H 5.931021 6.198433 7.549263 8.540957 8.353852 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990461 4.917546 4.969186 4.034991 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347478 3.694257 4.800377 5.516678 5.290040 47 H 4.007629 4.731028 5.656762 5.990233 5.435545 48 H 2.667866 3.178206 3.938777 4.281115 3.911057 31 32 33 34 35 31 C 0.000000 32 H 6.376455 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966308 4.925192 0.000000 35 H 2.796646 7.125230 4.720376 3.515219 0.000000 36 H 7.805741 8.861631 8.518118 5.285755 5.201911 37 H 9.093268 8.518371 9.254938 5.684126 6.805439 38 H 11.009691 9.277453 10.904790 7.065690 8.938837 39 H 9.467764 7.466385 9.520742 5.037371 8.088531 40 H 7.143647 6.520022 7.581326 2.783179 5.628332 41 H 3.371841 5.124926 4.127980 3.185734 4.516323 42 H 3.388286 7.773942 4.646107 6.937071 6.028470 43 H 2.134547 7.863774 3.942472 6.556776 4.534099 44 H 2.799666 5.165072 2.694384 3.631116 2.580060 45 H 4.099123 4.604427 3.798657 2.526060 3.094575 46 H 4.288522 7.319738 6.177161 2.624133 3.062930 47 H 4.442095 8.545833 6.759371 3.894061 2.514814 48 H 3.111751 7.776600 5.647119 3.725550 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304721 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294386 4.960129 4.302276 0.000000 40 H 4.753664 4.298181 4.959722 2.479204 0.000000 41 H 8.257327 8.866645 10.172180 7.450079 5.536481 42 H 11.070702 12.230969 13.937755 11.671775 9.566071 43 H 9.655794 11.097046 13.091906 11.581406 9.260990 44 H 5.955738 7.009084 8.973018 8.261424 6.070470 45 H 4.829036 5.474549 7.277550 6.601037 4.538338 46 H 5.804402 6.861048 8.438298 6.353410 4.009249 47 H 5.388526 6.968909 8.867552 7.527495 5.133001 48 H 6.710713 8.105472 9.918241 8.070871 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484778 5.966496 4.506685 0.000000 45 H 4.552396 7.169195 6.066694 1.778073 0.000000 46 H 3.522743 6.479692 6.126835 4.755435 4.377608 47 H 4.896009 6.910723 6.020196 4.915414 4.848546 48 H 3.518283 5.183670 4.622097 4.442301 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926721435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000004 0.000024 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000012 -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 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2632 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3272 2986. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000028 -0.000002960 -0.000001226 2 9 -0.000000923 -0.000001332 -0.000000283 3 9 0.000001044 0.000002890 0.000000889 4 8 0.000000411 0.000000848 0.000000190 5 7 -0.000001842 0.000000697 0.000000813 6 7 -0.000002087 0.000001428 0.000001133 7 7 -0.000002934 0.000002147 0.000001659 8 7 0.000000575 -0.000000819 -0.000000530 9 7 0.000001266 0.000001271 0.000000131 10 6 -0.000002662 0.000002197 0.000001734 11 6 -0.000002581 0.000001278 0.000001260 12 6 -0.000001464 -0.000000264 0.000000329 13 6 -0.000000123 0.000000009 -0.000000034 14 6 0.000000500 -0.000001159 -0.000000624 15 6 0.000001875 -0.000000813 -0.000000862 16 6 0.000000557 -0.000001555 -0.000000723 17 6 0.000000138 -0.000002678 -0.000001162 18 6 0.000000482 -0.000001508 -0.000000748 19 6 0.000001163 0.000000747 0.000000044 20 6 0.000000652 -0.000000941 -0.000000593 21 6 0.000000196 -0.000001437 -0.000000648 22 6 0.000000357 -0.000000918 -0.000000496 23 6 0.000001010 0.000000183 -0.000000250 24 6 0.000001407 0.000000748 0.000000016 25 6 0.000001130 0.000000199 -0.000000274 26 6 -0.000000008 0.000000382 0.000000167 27 6 0.000000521 0.000001493 0.000000428 28 6 0.000000517 0.000001823 0.000000704 29 6 0.000000113 0.000001174 0.000000433 30 6 -0.000000444 0.000000111 0.000000173 31 6 -0.000000565 -0.000000255 0.000000120 32 1 -0.000002796 0.000002945 0.000001993 33 1 -0.000002574 0.000000785 0.000001050 34 1 0.000000487 0.000000547 0.000000144 35 1 0.000000121 -0.000001731 -0.000000770 36 1 0.000000012 -0.000003302 -0.000001386 37 1 -0.000000292 -0.000002315 -0.000000868 38 1 0.000000031 -0.000001318 -0.000000541 39 1 0.000001834 0.000001608 0.000000133 40 1 0.000001541 0.000000596 -0.000000195 41 1 0.000000854 0.000002030 0.000000579 42 1 0.000000117 0.000001513 0.000000580 43 1 -0.000000806 -0.000000450 0.000000031 44 1 -0.000001877 -0.000000887 0.000000110 45 1 -0.000001453 -0.000000565 0.000000199 46 1 0.000002263 -0.000000210 -0.000000707 47 1 0.000002277 -0.000001630 -0.000001324 48 1 0.000001954 -0.000000603 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 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 0.000000280 RMS 0.000000055 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 DE= 7.73D-12 DEPred=-2.93D-11 R=-2.64D-01 Trust test=-2.64D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00195 0.00263 0.00350 0.00597 Eigenvalues --- 0.00721 0.01006 0.01257 0.01504 0.01650 Eigenvalues --- 0.01766 0.01846 0.01926 0.02090 0.02101 Eigenvalues --- 0.02150 0.02160 0.02191 0.02202 0.02205 Eigenvalues --- 0.02206 0.02213 0.02222 0.02235 0.02250 Eigenvalues --- 0.02265 0.02268 0.02287 0.02340 0.02406 Eigenvalues --- 0.02495 0.02787 0.03044 0.03634 0.04456 Eigenvalues --- 0.04843 0.05054 0.05091 0.05469 0.05566 Eigenvalues --- 0.05669 0.05971 0.06695 0.06937 0.07778 Eigenvalues --- 0.08129 0.08552 0.08763 0.09506 0.13098 Eigenvalues --- 0.13998 0.15592 0.15941 0.15965 0.15993 Eigenvalues --- 0.15995 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16023 0.16038 0.16436 0.17455 0.17936 Eigenvalues --- 0.18935 0.19851 0.21868 0.22008 0.22411 Eigenvalues --- 0.22838 0.23013 0.23219 0.23649 0.24109 Eigenvalues --- 0.24451 0.24678 0.24850 0.24969 0.25122 Eigenvalues --- 0.25135 0.25253 0.25889 0.26515 0.27375 Eigenvalues --- 0.29067 0.29421 0.30190 0.30784 0.31361 Eigenvalues --- 0.33211 0.34099 0.34336 0.34559 0.34580 Eigenvalues --- 0.34667 0.34912 0.35120 0.35407 0.35488 Eigenvalues --- 0.35498 0.35507 0.35549 0.35578 0.35598 Eigenvalues --- 0.35773 0.35942 0.36101 0.36677 0.38242 Eigenvalues --- 0.39050 0.39505 0.40310 0.42526 0.42776 Eigenvalues --- 0.43101 0.43974 0.45749 0.45844 0.46327 Eigenvalues --- 0.46910 0.46988 0.47322 0.47665 0.48038 Eigenvalues --- 0.48677 0.49271 0.50270 0.50433 0.52435 Eigenvalues --- 0.53183 0.53804 0.54560 0.56824 0.60165 Eigenvalues --- 0.64906 0.67956 1.30376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.38010436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70377201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73979 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.773868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947469 6.664916 2 9 0 -2.011500 10.803143 2.889755 3 9 0 2.350415 9.529474 -0.057409 4 8 0 1.107020 8.410654 4.442198 5 7 0 1.134197 11.170675 5.057486 6 7 0 2.182742 10.901401 5.860896 7 7 0 2.701762 12.555596 4.412704 8 7 0 -0.483064 7.355950 6.490673 9 7 0 3.712689 4.225015 12.039388 10 6 0 3.095506 11.756024 5.439312 11 6 0 1.462238 12.152971 4.199055 12 6 0 -0.086730 10.392931 5.137913 13 6 0 -0.044992 9.172800 4.182688 14 6 0 -1.330248 8.307954 4.366114 15 6 0 -1.303595 7.079375 3.446958 16 6 0 -1.463248 7.860837 5.798745 17 6 0 -2.194707 7.255942 8.035819 18 6 0 -0.876003 7.013148 7.769673 19 6 0 2.938082 4.698303 11.320516 20 6 0 0.107472 6.424450 8.696825 21 6 0 -0.143024 6.371969 10.074296 22 6 0 0.779572 5.803779 10.938405 23 6 0 1.975768 5.285776 10.427684 24 6 0 2.242434 5.340303 9.055355 25 6 0 1.310203 5.907583 8.199298 26 6 0 0.061076 9.664462 2.744101 27 6 0 1.175284 9.353169 1.965801 28 6 0 1.265825 9.842500 0.671804 29 6 0 0.286625 10.641029 0.103425 30 6 0 -0.829858 10.957628 0.870894 31 6 0 -0.920232 10.467506 2.162858 32 1 0 4.075928 11.808801 5.890953 33 1 0 0.774587 12.537109 3.457942 34 1 0 0.973779 7.975248 5.303775 35 1 0 -2.195500 8.928251 4.118771 36 1 0 -2.751225 7.051441 8.938374 37 1 0 -1.057144 6.792477 10.479337 38 1 0 0.584344 5.766283 12.004034 39 1 0 3.171448 4.937591 8.667910 40 1 0 1.505867 5.947308 7.134040 41 1 0 1.965600 8.736356 2.373591 42 1 0 0.399984 11.002664 -0.911410 43 1 0 -1.629133 11.578446 0.483701 44 1 0 -0.934992 11.038166 4.903689 45 1 0 -0.171278 10.052909 6.171587 46 1 0 -0.415674 6.478927 3.655548 47 1 0 -2.191471 6.465204 3.611186 48 1 0 -1.283130 7.386013 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828268 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660530 4.226021 4.800443 0.000000 5 N 5.455307 3.837909 5.507711 2.827903 0.000000 6 N 5.987604 5.140915 6.077551 3.061650 1.348119 7 N 7.641823 5.254075 5.409507 4.441240 2.188838 8 N 2.555508 5.214007 7.458564 2.799467 4.384254 9 N 9.343832 12.639379 13.278763 9.056841 10.180264 10 C 7.260398 5.787032 5.977175 4.017438 2.082105 11 C 6.584067 3.950084 5.078295 3.766992 1.345146 12 C 4.072502 2.987847 5.803155 2.416295 1.449833 13 C 4.022188 2.863014 4.882992 1.405469 2.479368 14 C 2.842622 2.978206 5.882767 2.440617 3.840138 15 C 3.723258 3.831195 5.624532 2.928118 5.027461 16 C 1.734123 4.173724 7.184909 2.957837 4.272144 17 C 1.716959 6.252854 9.556538 5.014866 5.939462 18 C 2.539534 6.282278 8.832037 4.117948 5.355548 19 C 8.188720 11.525848 12.375085 8.027802 9.185377 20 C 3.984518 7.575293 9.555552 4.800620 6.068410 21 C 4.696665 8.645470 10.901308 6.118773 7.058843 22 C 6.071687 9.877474 11.715642 7.007405 7.969601 23 C 6.755369 10.156772 11.317530 6.807762 8.011199 24 C 6.293539 9.271094 10.030118 5.656627 7.155724 25 C 4.977571 7.949306 9.075976 4.519120 6.132055 26 C 5.240823 2.369257 3.620463 2.355752 2.961759 27 C 6.417440 3.621009 2.346358 2.650573 3.586577 28 C 7.575749 4.072223 1.343902 4.036245 4.584276 29 C 7.801849 3.615424 2.349607 4.946976 5.053872 30 C 6.868936 2.344343 3.607701 4.795080 4.629304 31 C 5.549076 1.353476 4.062834 3.679101 3.618563 32 H 8.065743 6.861146 6.599676 4.739273 3.123405 33 H 6.731973 3.330429 4.887411 4.255220 2.134245 34 H 4.165591 4.768268 5.749177 0.974499 3.208918 35 H 2.834419 2.249345 6.202200 3.358445 4.122685 36 H 2.452825 7.155994 10.634448 6.078579 6.864829 37 H 4.417728 8.637013 11.407261 6.614314 7.305276 38 H 6.771101 10.732122 12.757704 8.027905 8.818408 39 H 7.120639 9.729066 9.893972 5.846424 7.485780 40 H 4.918536 7.346085 8.078497 3.670581 5.633275 41 H 6.582512 4.511691 2.585900 2.263267 3.717585 42 H 8.834306 4.505987 2.589168 5.989953 6.016230 43 H 7.291828 2.556637 4.508646 5.761175 5.359270 44 H 4.094798 2.295656 6.138611 3.359555 2.079123 45 H 3.531328 3.836625 6.740423 2.705889 2.048142 46 H 4.207382 4.672466 5.544649 2.582439 5.136150 47 H 3.481052 4.401200 6.593714 3.918597 5.940817 48 H 4.619225 3.528221 4.881596 3.307301 5.218795 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480331 6.441847 0.000000 9 N 9.224350 11.339615 7.628587 0.000000 10 C 1.319565 1.359512 5.768204 10.032847 0.000000 11 C 2.201651 1.320671 5.661017 11.374877 2.088868 12 C 2.435519 3.602601 3.348178 10.005455 3.474981 13 C 3.281348 4.363585 2.969789 10.016410 4.256158 14 C 4.615348 5.856769 2.477454 10.048917 5.712114 15 C 5.708723 6.853068 3.164484 10.350861 6.722545 16 C 4.747856 6.427222 1.301705 8.885671 6.006989 17 C 6.097682 8.073953 2.308074 7.753219 7.414779 18 C 5.302628 7.401917 1.381215 6.860047 6.610472 19 C 8.297976 10.464739 6.488044 1.157927 9.188296 20 C 5.691426 7.916753 2.466482 5.385892 6.925707 21 C 6.608909 8.853456 3.731783 4.830892 7.807638 22 C 7.330466 9.584708 4.877070 3.508252 8.428096 23 C 7.241107 9.463473 5.082473 2.596093 8.246319 24 C 6.413574 8.592185 4.250737 3.508557 7.413837 25 C 5.582801 7.776298 2.869316 4.832108 6.708882 26 C 3.968110 4.256303 4.434198 11.372081 4.565803 27 C 4.310889 4.309642 5.216653 11.585057 4.639639 28 C 5.374820 4.839126 6.565118 12.913762 5.453296 29 C 6.067250 5.297956 7.223648 13.977494 6.132268 30 C 5.829155 5.250739 6.683881 13.809347 6.075884 31 C 4.846875 4.747712 5.348166 12.568950 5.340560 32 H 2.099627 2.152035 6.400934 9.769801 1.080737 33 H 3.229958 2.150794 6.133804 12.303031 3.150013 34 H 3.214708 4.975894 1.978546 8.181342 4.337553 35 H 5.108554 6.101410 3.321218 10.943642 6.142872 36 H 6.974030 8.972874 3.350899 7.706307 8.280145 37 H 6.979263 9.173164 4.068969 5.637102 8.202631 38 H 8.164708 10.402237 5.836399 3.487592 9.234637 39 H 6.665125 8.738500 4.893289 3.488204 7.544577 40 H 5.159660 7.246055 2.520722 5.647902 6.256216 41 H 4.110459 4.391641 4.985162 10.808892 4.449015 42 H 7.003757 6.004662 8.298742 14.987786 6.940105 43 H 6.625934 5.928620 7.431464 14.701765 6.849221 44 H 3.264233 3.971101 4.035031 10.905878 4.128817 45 H 2.521483 4.196602 2.733609 9.136774 3.756156 46 H 5.583333 6.871506 2.968441 9.613130 6.584676 47 H 6.623803 7.853599 3.464610 10.531483 7.699801 48 H 6.029628 6.830799 4.169477 11.308904 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339675 1.550135 0.000000 14 C 4.755002 2.547379 1.559964 0.000000 15 C 5.827251 3.914044 2.551041 1.534589 0.000000 16 C 5.435061 2.956857 2.518798 1.506663 2.483360 17 C 7.216294 4.762576 4.810639 3.914173 4.677917 18 C 6.680903 4.355692 4.268623 3.669751 4.344316 19 C 10.414672 8.933245 8.936915 8.922551 9.254958 20 C 7.408189 5.334080 5.287164 4.936565 5.475503 21 C 8.397339 6.367039 6.524210 6.143361 6.765276 22 C 9.284240 7.446913 7.594072 7.342836 7.879626 23 C 9.285359 7.636662 7.628394 7.536970 7.918443 24 C 8.402666 6.804440 6.607816 6.599998 6.859504 25 C 7.418216 5.607304 5.350827 5.237085 5.548853 26 C 3.205124 2.506561 1.523980 2.531171 3.006495 27 C 3.592862 3.568765 2.536965 3.623764 3.675432 28 C 4.221179 4.698777 3.806973 4.768894 4.683829 29 C 4.521307 5.054405 4.348109 5.121332 5.137450 30 C 4.214168 4.367903 3.843125 4.414491 4.679891 31 C 3.558519 3.090508 2.553825 3.112253 3.643530 32 H 3.132466 4.460884 5.181568 6.618746 7.568345 33 H 1.081515 2.856863 3.537731 4.810495 5.840019 34 H 4.348835 2.645257 1.931026 2.509669 3.071935 35 H 4.876916 2.762399 2.165312 1.092982 2.159901 36 H 8.138797 5.719143 5.868596 4.950107 5.679090 37 H 8.632735 6.514275 6.807215 6.304185 7.042542 38 H 10.123150 8.306614 8.554173 8.274271 8.860704 39 H 8.657585 7.268930 6.956989 7.080258 7.202193 40 H 6.864859 5.126837 4.638905 4.612766 4.771711 41 H 3.906271 3.820704 2.739670 3.875086 3.819075 42 H 5.344946 6.099424 5.431044 6.173122 6.106534 43 H 4.867290 5.044416 4.688191 5.085134 5.397083 44 H 2.736057 1.091209 2.188958 2.810565 4.234378 45 H 3.312025 1.091441 2.178591 2.765468 4.188991 46 H 6.001394 4.198219 2.769880 2.164876 1.091993 47 H 6.785710 4.710400 3.502151 2.169642 1.092016 48 H 5.788082 4.239781 2.812098 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224407 1.367027 0.000000 19 C 7.737136 6.608803 5.702126 0.000000 20 C 3.595724 2.535416 1.474246 4.227966 0.000000 21 C 4.715936 3.024269 2.501931 3.721214 1.401046 22 C 5.973092 4.402286 3.774171 2.455046 2.421081 23 C 6.315444 5.195713 4.263969 1.438166 2.789799 24 C 5.539916 4.939366 3.765108 2.455004 2.421152 25 C 4.155705 3.758882 2.487237 3.722143 1.400445 26 C 3.861021 6.236330 5.758816 10.319632 6.777518 27 C 4.886755 7.252608 6.585469 10.596506 7.417837 28 C 6.136803 8.537815 7.935515 11.943796 8.799193 29 C 6.574815 8.974336 8.560641 12.968012 9.573826 30 C 5.854487 8.179331 7.946962 12.750338 9.092496 31 C 4.506581 6.813964 6.585660 11.490561 7.752109 32 H 6.802749 8.040513 7.144894 9.018539 7.253468 33 H 5.688127 7.593708 7.199279 11.311395 8.078090 34 H 2.489414 4.245088 3.229238 7.127273 3.829915 35 H 2.120821 4.259095 4.328715 9.803635 5.703620 36 H 3.488735 1.079878 2.209929 6.601521 2.936599 37 H 4.818117 2.734891 2.724663 4.588570 2.160815 38 H 6.861880 5.068425 4.649420 2.673548 3.405616 39 H 6.185296 5.879618 4.636446 2.673581 3.405809 40 H 3.776275 4.027404 2.685768 4.597590 2.150691 41 H 4.924959 7.180572 6.337338 9.864029 6.984328 42 H 7.639954 10.041079 9.638754 13.993103 10.647243 43 H 6.488284 8.720000 8.631021 13.624697 9.850628 44 H 3.342993 5.069748 4.941469 9.816835 6.063084 45 H 2.571649 3.923348 3.505805 8.053037 4.429475 46 H 2.756879 4.791189 4.174125 8.553949 5.068641 47 H 2.695091 4.494737 4.395874 9.426984 5.581265 48 H 3.437676 5.711744 5.399184 10.229353 6.521017 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791592 2.429126 1.399061 0.000000 25 C 2.417259 2.791962 2.407348 1.386973 0.000000 26 C 8.038279 9.086679 9.048557 7.955413 6.740448 27 C 8.739176 9.657245 9.422734 8.216062 7.123676 28 C 10.121082 11.043134 10.790966 9.565953 8.494039 29 C 10.854849 11.875975 11.752542 10.585836 9.433789 30 C 10.305466 11.423975 11.461836 10.391281 9.153596 31 C 8.942502 10.082158 10.175681 9.154080 7.887100 32 H 8.053513 8.508998 8.218422 7.430788 6.913905 33 H 9.089946 10.064546 10.129263 9.234696 8.168106 34 H 5.155155 6.041693 5.872962 4.756760 3.573859 35 H 6.798200 8.069746 8.394610 7.545759 6.169691 36 H 2.924845 4.245388 5.261186 5.279991 4.283672 37 H 1.084666 2.135835 3.386941 3.876047 3.403813 38 H 2.149374 1.084013 2.156809 3.409608 3.875933 39 H 3.875705 3.409765 2.155850 1.084139 2.150515 40 H 3.397689 3.875732 3.392126 2.145329 1.083807 41 H 8.326914 9.130319 8.762136 7.500386 6.509253 42 H 11.934150 12.945680 12.796131 11.610054 10.478233 43 H 11.013421 12.183984 12.307550 11.286129 10.016427 44 H 7.009693 8.170456 8.489820 7.732917 6.498063 45 H 5.364817 6.456143 6.741641 6.029161 4.846662 46 H 6.425427 7.411103 7.280414 6.125350 4.893951 47 H 6.780606 7.934275 8.075987 7.110829 5.798572 48 H 7.825699 8.926549 8.915974 7.805410 6.523577 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444370 2.791721 2.382233 1.391322 0.000000 31 C 1.394879 2.381547 2.718955 2.393298 1.384759 32 H 5.533526 5.463578 6.245201 7.015553 7.070518 33 H 3.044793 3.538999 3.907018 3.884071 3.429551 34 H 3.199751 3.616814 5.002707 5.884064 5.638984 35 H 2.742965 4.022191 4.969728 5.021708 4.065963 36 H 7.287382 8.326596 9.605357 10.008496 9.167016 37 H 8.326619 9.166306 10.530267 11.147942 10.474842 38 H 10.060615 10.676193 12.062313 12.863758 12.365146 39 H 8.192023 8.270446 9.572212 10.686525 10.632251 40 H 5.930955 6.198377 7.549214 8.540908 8.353797 41 H 2.150784 1.082289 2.146932 3.405934 3.873852 42 H 3.907481 3.405917 2.145281 1.083292 2.165905 43 H 3.410212 3.874691 3.380780 2.166447 1.083593 44 H 2.746458 3.990447 4.917526 4.969165 4.034969 45 H 3.457244 4.471186 5.688334 6.113767 5.417526 46 H 3.347486 3.694274 4.800395 5.516692 5.290048 47 H 4.007624 4.731032 5.656764 5.990230 5.435537 48 H 2.667857 3.178203 3.938777 4.281115 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376471 0.000000 33 H 2.972021 4.165192 0.000000 34 H 4.434410 4.966311 4.925176 0.000000 35 H 2.796642 7.125237 4.720378 3.515221 0.000000 36 H 7.805745 8.861675 8.518159 5.285771 5.201905 37 H 9.093316 8.518521 9.255054 5.684191 6.805453 38 H 11.009723 9.277551 10.904860 7.065738 8.938845 39 H 9.467709 7.466131 9.520577 5.037312 8.088521 40 H 7.143585 6.519784 7.581157 2.783079 5.628320 41 H 3.371841 5.124963 4.127959 3.185746 4.516329 42 H 3.388287 7.773967 4.646082 6.937076 6.028470 43 H 2.134548 7.863787 3.942463 6.556775 4.534097 44 H 2.799647 5.165064 2.694379 3.631108 2.580061 45 H 4.099113 4.604419 3.798655 2.526050 3.094573 46 H 4.288527 7.319774 6.177163 2.624159 3.062931 47 H 4.442085 8.545856 6.759364 3.894084 2.514808 48 H 3.111744 7.776618 5.647105 3.725559 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304679 0.000000 38 H 4.709132 2.464195 0.000000 39 H 6.294408 4.960126 4.302274 0.000000 40 H 4.753690 4.298179 4.959720 2.479203 0.000000 41 H 8.257346 8.866722 10.172249 7.450043 5.536427 42 H 11.070706 12.231027 13.937804 11.671740 9.566027 43 H 9.655794 11.097090 13.091936 11.581356 9.260937 44 H 5.955784 7.009183 8.973073 8.261310 6.070346 45 H 4.829084 5.474659 7.277608 6.600904 4.538182 46 H 5.804379 6.861042 8.438313 6.353498 4.009345 47 H 5.388500 6.968881 8.867555 7.527613 5.133130 48 H 6.710696 8.105470 9.918254 8.070932 5.680757 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528868 0.000000 44 H 4.484770 5.966473 4.506664 0.000000 45 H 4.552399 7.169185 6.066683 1.778076 0.000000 46 H 3.522764 6.479707 6.126842 4.755440 4.377617 47 H 4.896019 6.910720 6.020185 4.915413 4.848552 48 H 3.518282 5.183671 4.622095 4.442291 4.752112 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 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): 0.2359001 0.0722497 0.0650736 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926495661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000014 -0.000026 0.000032 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 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2579. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1480. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 -0.000000171 -0.000002846 -0.000000956 2 9 -0.000001648 -0.000001053 -0.000000447 3 9 0.000000364 0.000003009 0.000001389 4 8 0.000000327 0.000001549 0.000000385 5 7 -0.000003759 0.000000228 0.000001477 6 7 -0.000002188 0.000002547 0.000001926 7 7 -0.000003633 0.000002974 0.000002504 8 7 0.000001366 -0.000000876 -0.000000790 9 7 0.000001519 0.000001048 0.000000319 10 6 -0.000001478 0.000001108 0.000000444 11 6 -0.000001936 0.000000569 0.000000274 12 6 0.000000184 0.000000919 0.000000131 13 6 0.000000102 -0.000001464 0.000001065 14 6 0.000000888 -0.000000280 -0.000000527 15 6 0.000001136 -0.000001572 -0.000001283 16 6 -0.000000347 -0.000001639 -0.000000363 17 6 0.000000214 -0.000002674 -0.000001026 18 6 0.000000231 -0.000001264 -0.000001339 19 6 0.000000587 0.000001165 -0.000000539 20 6 0.000000030 -0.000000731 -0.000000320 21 6 0.000000186 -0.000001439 -0.000000077 22 6 -0.000000392 -0.000000509 -0.000000369 23 6 0.000001498 -0.000000136 0.000000405 24 6 0.000001006 0.000001058 -0.000001279 25 6 0.000002490 -0.000000485 -0.000000421 26 6 0.000000715 0.000000332 -0.000000287 27 6 0.000000019 0.000001305 0.000001089 28 6 0.000001488 0.000001865 -0.000000825 29 6 -0.000000233 0.000001209 0.000000995 30 6 -0.000000625 0.000000132 0.000000308 31 6 -0.000000090 -0.000000102 -0.000001148 32 1 -0.000002766 0.000002849 0.000002214 33 1 -0.000002595 0.000001129 0.000001249 34 1 0.000000487 0.000000544 -0.000000190 35 1 0.000000194 -0.000002080 -0.000000599 36 1 -0.000000022 -0.000003445 -0.000001316 37 1 -0.000000215 -0.000002224 -0.000000763 38 1 -0.000000084 -0.000001224 -0.000000464 39 1 0.000002023 0.000001469 0.000000046 40 1 0.000001600 0.000000498 -0.000000125 41 1 0.000000847 0.000001969 0.000000818 42 1 0.000000259 0.000001479 0.000000539 43 1 -0.000000890 -0.000000454 0.000000137 44 1 -0.000001784 -0.000001312 0.000000641 45 1 -0.000001886 -0.000000754 0.000000044 46 1 0.000002402 -0.000000137 -0.000000658 47 1 0.000002582 -0.000001532 -0.000001345 48 1 0.000002001 -0.000000722 -0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003759 RMS 0.000001357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001374 RMS 0.000000312 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 20 25 26 27 29 30 32 33 35 38 40 41 43 45 48 49 51 58 59 60 62 63 64 66 69 70 72 74 75 DE= 7.55D-11 DEPred=-4.77D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00222 0.00252 0.00389 0.00499 0.00661 Eigenvalues --- 0.00760 0.01029 0.01218 0.01485 0.01673 Eigenvalues --- 0.01789 0.01848 0.01945 0.02096 0.02114 Eigenvalues --- 0.02152 0.02160 0.02194 0.02201 0.02207 Eigenvalues --- 0.02212 0.02214 0.02223 0.02235 0.02251 Eigenvalues --- 0.02264 0.02270 0.02287 0.02325 0.02413 Eigenvalues --- 0.02492 0.02902 0.03344 0.03684 0.04479 Eigenvalues --- 0.04863 0.05121 0.05278 0.05473 0.05553 Eigenvalues --- 0.05667 0.05928 0.06716 0.07110 0.07682 Eigenvalues --- 0.08443 0.08733 0.08746 0.09568 0.12814 Eigenvalues --- 0.13643 0.15714 0.15924 0.15955 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16020 0.16057 0.16461 0.17526 0.17854 Eigenvalues --- 0.19029 0.19626 0.21709 0.22010 0.22615 Eigenvalues --- 0.22762 0.23107 0.23310 0.23718 0.24058 Eigenvalues --- 0.24649 0.24744 0.24857 0.24922 0.25102 Eigenvalues --- 0.25197 0.25262 0.25860 0.26349 0.27861 Eigenvalues --- 0.29389 0.29552 0.30366 0.31162 0.31378 Eigenvalues --- 0.33141 0.34179 0.34449 0.34526 0.34554 Eigenvalues --- 0.34661 0.34966 0.35209 0.35398 0.35487 Eigenvalues --- 0.35498 0.35523 0.35542 0.35583 0.35633 Eigenvalues --- 0.35777 0.35928 0.36113 0.37366 0.37860 Eigenvalues --- 0.39558 0.40001 0.40331 0.42560 0.42664 Eigenvalues --- 0.43284 0.44167 0.45754 0.45844 0.46618 Eigenvalues --- 0.46935 0.46960 0.47330 0.47638 0.47707 Eigenvalues --- 0.48150 0.49316 0.50251 0.52256 0.52717 Eigenvalues --- 0.53733 0.53782 0.55085 0.57568 0.60126 Eigenvalues --- 0.65019 0.68286 1.29789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.86293706D-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= 2.21515565D-03 Quartic linear search produced a step of -0.71236. Iteration 1 RMS(Cart)= 0.00004241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53961 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 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0.00000 0.00418 D101 -3.11091 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02603 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 D107 -3.13056 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.735802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947490 6.664926 2 9 0 -2.011508 10.803130 2.889732 3 9 0 2.350441 9.529473 -0.057386 4 8 0 1.107027 8.410681 4.442218 5 7 0 1.134165 11.170704 5.057499 6 7 0 2.182715 10.901436 5.860907 7 7 0 2.701728 12.555622 4.412702 8 7 0 -0.483062 7.355946 6.490669 9 7 0 3.712681 4.224965 12.039362 10 6 0 3.095479 11.756054 5.439310 11 6 0 1.462205 12.152992 4.199058 12 6 0 -0.086750 10.392944 5.137920 13 6 0 -0.044992 9.172810 4.182696 14 6 0 -1.330242 8.307952 4.366115 15 6 0 -1.303569 7.079369 3.446963 16 6 0 -1.463247 7.860839 5.798746 17 6 0 -2.194698 7.255960 8.035827 18 6 0 -0.875999 7.013153 7.769672 19 6 0 2.938076 4.698265 11.320496 20 6 0 0.107475 6.424447 8.696821 21 6 0 -0.142989 6.372026 10.074301 22 6 0 0.779605 5.803825 10.938405 23 6 0 1.975765 5.285752 10.427670 24 6 0 2.242399 5.340220 9.055332 25 6 0 1.310172 5.907510 8.199280 26 6 0 0.061081 9.664468 2.744106 27 6 0 1.175297 9.353176 1.965816 28 6 0 1.265844 9.842497 0.671815 29 6 0 0.286642 10.641015 0.103424 30 6 0 -0.829850 10.957611 0.870881 31 6 0 -0.920229 10.467498 2.162848 32 1 0 4.075901 11.808835 5.890949 33 1 0 0.774550 12.537130 3.457948 34 1 0 0.973780 7.975262 5.303788 35 1 0 -2.195498 8.928240 4.118763 36 1 0 -2.751213 7.051462 8.938385 37 1 0 -1.057078 6.792591 10.479350 38 1 0 0.584402 5.766375 12.004041 39 1 0 3.171386 4.937453 8.667878 40 1 0 1.505809 5.947190 7.134015 41 1 0 1.965614 8.736372 2.373618 42 1 0 0.400006 11.002643 -0.911413 43 1 0 -1.629127 11.578419 0.483679 44 1 0 -0.935021 11.038166 4.903694 45 1 0 -0.171300 10.052919 6.171592 46 1 0 -0.415640 6.478936 3.655558 47 1 0 -2.191435 6.465186 3.611192 48 1 0 -1.283107 7.386002 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828270 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660526 4.226025 4.800438 0.000000 5 N 5.455281 3.837914 5.507723 2.827903 0.000000 6 N 5.987581 5.140919 6.077550 3.061641 1.348119 7 N 7.641798 5.254070 5.409498 4.441225 2.188838 8 N 2.555509 5.214017 7.458552 2.799465 4.384265 9 N 9.343828 12.639396 13.278736 9.056834 10.180297 10 C 7.260375 5.787030 5.977158 4.017419 2.082106 11 C 6.584043 3.950081 5.078301 3.766985 1.345147 12 C 4.072479 2.987857 5.803162 2.416294 1.449832 13 C 4.022180 2.863020 4.882992 1.405468 2.479369 14 C 2.842626 2.978211 5.882763 2.440620 3.840138 15 C 3.723277 3.831198 5.624523 2.928122 5.027464 16 C 1.734123 4.173731 7.184904 2.957838 4.272143 17 C 1.716959 6.252861 9.556530 5.014858 5.939444 18 C 2.539534 6.282287 8.832023 4.117940 5.355546 19 C 8.188716 11.525864 12.375059 8.027794 9.185406 20 C 3.984517 7.575305 9.555534 4.800612 6.068419 21 C 4.696666 8.645466 10.901273 6.118743 7.058805 22 C 6.071687 9.877475 11.715606 7.007379 7.969577 23 C 6.755367 10.156787 11.317507 6.807755 8.011223 24 C 6.293535 9.271123 10.030112 5.656644 7.155794 25 C 4.977567 7.949336 9.075974 4.519142 6.132126 26 C 5.240821 2.369258 3.620463 2.355752 2.961763 27 C 6.417436 3.621010 2.346358 2.650570 3.586586 28 C 7.575748 4.072224 1.343901 4.036243 4.584287 29 C 7.801850 3.615424 2.349607 4.946974 5.053882 30 C 6.868938 2.344342 3.607701 4.795080 4.629312 31 C 5.549077 1.353476 4.062834 3.679102 3.618569 32 H 8.065720 6.861144 6.599651 4.739249 3.123405 33 H 6.731949 3.330426 4.887434 4.255221 2.134246 34 H 4.165584 4.768275 5.749170 0.974498 3.208930 35 H 2.834422 2.249352 6.202198 3.358447 4.122684 36 H 2.452826 7.156002 10.634439 6.078570 6.864808 37 H 4.417731 8.636993 11.407213 6.614267 7.305196 38 H 6.771102 10.732114 12.757657 8.027868 8.818359 39 H 7.120635 9.729107 9.893980 5.846460 7.485888 40 H 4.918530 7.346129 8.078515 3.670638 5.633395 41 H 6.582505 4.511691 2.585901 2.263261 3.717592 42 H 8.834309 4.505986 2.589168 5.989951 6.016240 43 H 7.291831 2.556634 4.508647 5.761175 5.359276 44 H 4.094766 2.295671 6.138627 3.359554 2.079124 45 H 3.531299 3.836637 6.740427 2.705883 2.048142 46 H 4.207403 4.672466 5.544631 2.582438 5.136148 47 H 3.481077 4.401209 6.593706 3.918598 5.940818 48 H 4.619241 3.528223 4.881592 3.307310 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480343 6.441853 0.000000 9 N 9.224390 11.339657 7.628584 0.000000 10 C 1.319565 1.359512 5.768211 10.032892 0.000000 11 C 2.201651 1.320671 5.661025 11.374912 2.088868 12 C 2.435518 3.602599 3.348187 10.005476 3.474980 13 C 3.281343 4.363575 2.969788 10.016410 4.256146 14 C 4.615347 5.856760 2.477450 10.048909 5.712105 15 C 5.708721 6.853058 3.164471 10.350831 6.722533 16 C 4.747856 6.427217 1.301705 8.885668 6.006985 17 C 6.097665 8.073936 2.308075 7.753215 7.414763 18 C 5.302628 7.401915 1.381215 6.860045 6.610471 19 C 8.298013 10.464776 6.488041 1.157927 9.188335 20 C 5.691438 7.916763 2.466481 5.385890 6.925718 21 C 6.608868 8.853416 3.731778 4.830892 7.807597 22 C 7.330440 9.584682 4.877065 3.508253 8.428069 23 C 7.241137 9.463503 5.082471 2.596093 8.246351 24 C 6.413660 8.592265 4.250739 3.508555 7.413925 25 C 5.582886 7.776374 2.869321 4.832105 6.708965 26 C 3.968106 4.256289 4.434197 11.372078 4.565788 27 C 4.310885 4.309629 5.216644 11.585042 4.639621 28 C 5.374819 4.839116 6.565110 12.913745 5.453280 29 C 6.067250 5.297946 7.223643 13.977484 6.132255 30 C 5.829156 5.250730 6.683881 13.809347 6.075875 31 C 4.846876 4.747702 5.348169 12.568954 5.340551 32 H 2.099626 2.152036 6.400940 9.769851 1.080737 33 H 3.229959 2.150793 6.133812 12.303063 3.150013 34 H 3.214716 4.975895 1.978542 8.181337 4.337552 35 H 5.108553 6.101403 3.321217 10.943640 6.142866 36 H 6.974009 8.972855 3.350899 7.706301 8.280127 37 H 6.979175 9.173078 4.068960 5.637104 8.202542 38 H 8.164652 10.402181 5.836393 3.487595 9.234579 39 H 6.665257 8.738627 4.893295 3.488201 7.544716 40 H 5.159802 7.246181 2.520733 5.647900 6.256354 41 H 4.110452 4.391628 4.985148 10.808869 4.448993 42 H 7.003757 6.004653 8.298737 14.987772 6.940092 43 H 6.625936 5.928613 7.431465 14.701769 6.849214 44 H 3.264235 3.971107 4.035035 10.905897 4.128823 45 H 2.521487 4.196606 2.733619 9.136798 3.756161 46 H 5.583325 6.871488 2.968425 9.613094 6.584656 47 H 6.623800 7.853590 3.464589 10.531440 7.699789 48 H 6.029631 6.830791 4.169466 11.308876 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827247 3.914047 2.551042 1.534591 0.000000 16 C 5.435057 2.956855 2.518796 1.506663 2.483360 17 C 7.216277 4.762561 4.810631 3.914174 4.677924 18 C 6.680900 4.355689 4.268617 3.669747 4.344309 19 C 10.414702 8.933263 8.936914 8.922544 9.254930 20 C 7.408198 5.334086 5.287161 4.936561 5.475489 21 C 8.397303 6.367009 6.524186 6.143352 6.765271 22 C 9.284216 7.446894 7.594052 7.342827 7.879615 23 C 9.285383 7.636678 7.628393 7.536964 7.918420 24 C 8.402735 6.804490 6.607835 6.599996 6.859470 25 C 7.418284 5.607356 5.350850 5.237085 5.548820 26 C 3.205119 2.506566 1.523982 2.531171 3.006495 27 C 3.592862 3.568770 2.536965 3.623761 3.675428 28 C 4.221183 4.698786 3.806975 4.768893 4.683824 29 C 4.521309 5.054414 4.348111 5.121330 5.137445 30 C 4.214168 4.367913 3.843128 4.414492 4.679889 31 C 3.558516 3.090517 2.553829 3.112255 3.643531 32 H 3.132467 4.460882 5.181555 6.618737 7.568330 33 H 1.081515 2.856864 3.537733 4.810494 5.840021 34 H 4.348841 2.645264 1.931026 2.509666 3.071928 35 H 4.876911 2.762400 2.165313 1.092981 2.159902 36 H 8.138778 5.719126 5.868588 4.950109 5.679099 37 H 8.632656 6.514212 6.807173 6.304172 7.042547 38 H 10.123101 8.306576 8.554143 8.274261 8.860698 39 H 8.657694 7.269006 6.957025 7.080260 7.202151 40 H 6.864973 5.126927 4.638954 4.612771 4.771665 41 H 3.906270 3.820706 2.739667 3.875080 3.819069 42 H 5.344949 6.099434 5.431046 6.173121 6.106529 43 H 4.867290 5.044426 4.688195 5.085135 5.397082 44 H 2.736063 1.091209 2.188959 2.810561 4.234379 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001383 4.198217 2.769876 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239788 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236326 5.758811 10.319628 6.777514 27 C 4.886751 7.252600 6.585459 10.596491 7.417825 28 C 6.136801 8.537810 7.935506 11.943780 8.799182 29 C 6.574815 8.974334 8.560635 12.968002 9.573819 30 C 5.854489 8.179332 7.946961 12.750338 9.092496 31 C 4.506584 6.813966 6.585661 11.490565 7.752112 32 H 6.802745 8.040497 7.144892 9.018582 7.253479 33 H 5.688125 7.593692 7.199277 11.311423 8.078098 34 H 2.489412 4.245078 3.229229 7.127268 3.829907 35 H 2.120821 4.259098 4.328715 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818109 2.734903 2.724663 4.588571 2.160815 38 H 6.861875 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027394 2.685767 4.597589 2.150692 41 H 4.924951 7.180559 6.337322 9.864006 6.984309 42 H 7.639953 10.041077 9.638748 13.993091 10.647235 43 H 6.488286 8.720004 8.631023 13.624701 9.850630 44 H 3.342985 5.069726 4.941462 9.816851 6.063086 45 H 2.571645 3.923327 3.505801 8.053059 4.429482 46 H 2.756881 4.791197 4.174117 8.553916 5.068624 47 H 2.695088 4.494744 4.395861 9.426943 5.581242 48 H 3.437677 5.711751 5.399179 10.229328 6.521004 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038257 9.086659 9.048554 7.955428 6.740465 27 C 8.739145 9.657216 9.422721 8.216067 7.123684 28 C 10.121053 11.043105 10.790951 9.565956 8.494045 29 C 10.854825 11.875952 11.752533 10.585842 9.433799 30 C 10.305450 11.423961 11.461835 10.391295 9.153613 31 C 8.942487 10.082147 10.175685 9.154099 7.887121 32 H 8.053469 8.508968 8.218457 7.430884 6.913992 33 H 9.089912 10.064525 10.129286 9.234760 8.168168 34 H 5.155127 6.041669 5.872956 4.756777 3.573882 35 H 6.798195 8.069742 8.394609 7.545762 6.169696 36 H 2.924854 4.245392 5.261181 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130281 8.762114 7.500384 6.509255 42 H 11.934126 12.945656 12.796120 11.610058 10.478240 43 H 11.013408 12.183974 12.307553 11.286145 10.016445 44 H 7.009662 8.170435 8.489833 7.732961 6.498108 45 H 5.364785 6.456124 6.741660 6.029215 4.846720 46 H 6.425420 7.411090 7.280385 6.125308 4.893910 47 H 6.780604 7.934263 8.075951 7.110772 5.798517 48 H 7.825694 8.926539 8.915953 7.805380 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463555 6.245179 7.015535 7.070506 33 H 3.044798 3.539014 3.907039 3.884088 3.429561 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065965 36 H 7.287378 8.326588 9.605352 10.008495 9.167019 37 H 8.326581 9.166261 10.530224 11.147905 10.474812 38 H 10.060585 10.676153 12.062275 12.863726 12.365123 39 H 8.192053 8.270467 9.572229 10.686545 10.632278 40 H 5.930994 6.198408 7.549240 8.540935 8.353829 41 H 2.150783 1.082290 2.146933 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471187 5.688339 6.113774 5.417535 46 H 3.347479 3.694261 4.800380 5.516680 5.290040 47 H 4.007627 4.731029 5.656761 5.990230 5.435541 48 H 2.667862 3.178205 3.938776 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376460 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966306 4.925185 0.000000 35 H 2.796646 7.125231 4.720375 3.515220 0.000000 36 H 7.805747 8.861656 8.518141 5.285761 5.201910 37 H 9.093287 8.518427 9.254981 5.684148 6.805443 38 H 11.009702 9.277488 10.904814 7.065705 8.938839 39 H 9.467741 7.466283 9.520677 5.037347 8.088527 40 H 7.143623 6.519928 7.581261 2.783139 5.628328 41 H 3.371841 5.124935 4.127973 3.185736 4.516325 42 H 3.388286 7.773948 4.646100 6.937072 6.028471 43 H 2.134547 7.863778 3.942469 6.556776 4.534100 44 H 2.799664 5.165070 2.694384 3.631112 2.580059 45 H 4.099122 4.604424 3.798657 2.526055 3.094573 46 H 4.288521 7.319749 6.177160 2.624145 3.062930 47 H 4.442090 8.545840 6.759368 3.894072 2.514812 48 H 3.111746 7.776605 5.647112 3.725557 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959721 2.479204 0.000000 41 H 8.257332 8.866670 10.172201 7.450059 5.536455 42 H 11.070706 12.230990 13.937771 11.671756 9.566051 43 H 9.655799 11.097064 13.091917 11.581385 9.260969 44 H 5.955761 7.009118 8.973035 8.261378 6.070422 45 H 4.829061 5.474588 7.277569 6.600984 4.538278 46 H 5.804390 6.861046 8.438305 6.353446 4.009287 47 H 5.388511 6.968899 8.867554 7.527542 5.133051 48 H 6.710704 8.105472 9.918247 8.070896 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966492 4.506682 0.000000 45 H 4.552395 7.169193 6.066693 1.778074 0.000000 46 H 3.522748 6.479694 6.126834 4.755436 4.377611 47 H 4.896012 6.910720 6.020190 4.915413 4.848548 48 H 3.518283 5.183667 4.622093 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926390037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000005 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000014 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 3.33D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1397 615. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000078 -0.000002944 -0.000001192 2 9 -0.000001054 -0.000001275 -0.000000304 3 9 0.000000931 0.000002916 0.000000964 4 8 0.000000425 0.000000987 0.000000276 5 7 -0.000002329 0.000000617 0.000000963 6 7 -0.000002079 0.000001670 0.000001212 7 7 -0.000002977 0.000002203 0.000001849 8 7 0.000000714 -0.000000858 -0.000000623 9 7 0.000001254 0.000001264 0.000000112 10 6 -0.000002406 0.000002080 0.000001495 11 6 -0.000002481 0.000001123 0.000001163 12 6 -0.000001099 -0.000000158 0.000000208 13 6 -0.000000135 -0.000000146 0.000000144 14 6 0.000000641 -0.000000986 -0.000000572 15 6 0.000001783 -0.000000961 -0.000000882 16 6 0.000000267 -0.000001602 -0.000000681 17 6 0.000000092 -0.000002682 -0.000001111 18 6 0.000000447 -0.000001451 -0.000000874 19 6 0.000001158 0.000000773 0.000000028 20 6 0.000000561 -0.000000925 -0.000000461 21 6 0.000000208 -0.000001438 -0.000000612 22 6 0.000000277 -0.000000866 -0.000000516 23 6 0.000001027 0.000000156 -0.000000136 24 6 0.000001318 0.000000805 -0.000000199 25 6 0.000001338 0.000000080 -0.000000296 26 6 0.000000109 0.000000384 0.000000094 27 6 0.000000448 0.000001443 0.000000530 28 6 0.000000639 0.000001832 0.000000467 29 6 0.000000067 0.000001193 0.000000520 30 6 -0.000000454 0.000000095 0.000000182 31 6 -0.000000474 -0.000000220 -0.000000068 32 1 -0.000002802 0.000002932 0.000002022 33 1 -0.000002600 0.000000865 0.000001061 34 1 0.000000488 0.000000526 0.000000057 35 1 0.000000117 -0.000001801 -0.000000749 36 1 0.000000037 -0.000003329 -0.000001366 37 1 -0.000000289 -0.000002279 -0.000000857 38 1 0.000000021 -0.000001311 -0.000000526 39 1 0.000001872 0.000001588 0.000000133 40 1 0.000001540 0.000000595 -0.000000198 41 1 0.000000856 0.000002025 0.000000623 42 1 0.000000142 0.000001504 0.000000582 43 1 -0.000000824 -0.000000453 0.000000050 44 1 -0.000001861 -0.000000932 0.000000162 45 1 -0.000001538 -0.000000604 0.000000189 46 1 0.000002268 -0.000000180 -0.000000726 47 1 0.000002316 -0.000001630 -0.000001312 48 1 0.000001963 -0.000000626 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000056 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= -7.23D-11 DEPred=-9.74D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00175 0.00253 0.00383 0.00603 Eigenvalues --- 0.00719 0.01008 0.01277 0.01509 0.01661 Eigenvalues --- 0.01775 0.01849 0.01930 0.02094 0.02102 Eigenvalues --- 0.02151 0.02158 0.02194 0.02203 0.02207 Eigenvalues --- 0.02209 0.02214 0.02224 0.02235 0.02251 Eigenvalues --- 0.02265 0.02269 0.02284 0.02313 0.02421 Eigenvalues --- 0.02493 0.02836 0.03149 0.03719 0.04459 Eigenvalues --- 0.04883 0.05045 0.05145 0.05486 0.05594 Eigenvalues --- 0.05671 0.05962 0.06699 0.06986 0.07851 Eigenvalues --- 0.08432 0.08654 0.08785 0.09600 0.13067 Eigenvalues --- 0.14460 0.15676 0.15960 0.15979 0.15997 Eigenvalues --- 0.16001 0.16003 0.16005 0.16013 0.16020 Eigenvalues --- 0.16035 0.16079 0.16480 0.17562 0.17980 Eigenvalues --- 0.19098 0.20084 0.21928 0.22017 0.22421 Eigenvalues --- 0.22947 0.23067 0.23199 0.23676 0.24270 Eigenvalues --- 0.24509 0.24692 0.24871 0.24998 0.25105 Eigenvalues --- 0.25200 0.25263 0.25837 0.26599 0.27743 Eigenvalues --- 0.29221 0.29393 0.30405 0.30878 0.31631 Eigenvalues --- 0.33296 0.34172 0.34348 0.34557 0.34582 Eigenvalues --- 0.34684 0.34885 0.35112 0.35436 0.35490 Eigenvalues --- 0.35500 0.35510 0.35555 0.35611 0.35625 Eigenvalues --- 0.35780 0.35932 0.36130 0.36654 0.38101 Eigenvalues --- 0.39460 0.39540 0.40475 0.42555 0.42858 Eigenvalues --- 0.43040 0.44166 0.45733 0.45851 0.46485 Eigenvalues --- 0.46956 0.47141 0.47395 0.47705 0.48115 Eigenvalues --- 0.48551 0.49480 0.50332 0.51875 0.52777 Eigenvalues --- 0.53240 0.53824 0.54462 0.56775 0.60147 Eigenvalues --- 0.65001 0.68093 1.30670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.93617932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88171 0.11829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 -0.00000 0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15267 0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 -0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 -0.00000 -0.00000 0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13704 0.00000 -0.00000 0.00000 0.00000 2.13704 A41 2.15803 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.714860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947486 6.664927 2 9 0 -2.011508 10.803135 2.889729 3 9 0 2.350438 9.529461 -0.057386 4 8 0 1.107024 8.410685 4.442221 5 7 0 1.134167 11.170705 5.057501 6 7 0 2.182711 10.901437 5.860917 7 7 0 2.701741 12.555608 4.412702 8 7 0 -0.483064 7.355951 6.490671 9 7 0 3.712687 4.224970 12.039358 10 6 0 3.095483 11.756045 5.439317 11 6 0 1.462217 12.152985 4.199055 12 6 0 -0.086752 10.392951 5.137919 13 6 0 -0.044994 9.172814 4.182698 14 6 0 -1.330245 8.307958 4.366118 15 6 0 -1.303575 7.079375 3.446965 16 6 0 -1.463249 7.860843 5.798749 17 6 0 -2.194701 7.255954 8.035827 18 6 0 -0.876000 7.013153 7.769673 19 6 0 2.938081 4.698270 11.320493 20 6 0 0.107475 6.424448 8.696820 21 6 0 -0.142995 6.372010 10.074298 22 6 0 0.779599 5.803810 10.938402 23 6 0 1.975768 5.285755 10.427668 24 6 0 2.242409 5.340241 9.055331 25 6 0 1.310180 5.907529 8.199280 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175294 9.353173 1.965817 28 6 0 1.265842 9.842490 0.671815 29 6 0 0.286641 10.641008 0.103422 30 6 0 -0.829850 10.957608 0.870878 31 6 0 -0.920230 10.467499 2.162846 32 1 0 4.075903 11.808823 5.890961 33 1 0 0.774568 12.537121 3.457939 34 1 0 0.973775 7.975266 5.303791 35 1 0 -2.195501 8.928247 4.118767 36 1 0 -2.751216 7.051451 8.938383 37 1 0 -1.057092 6.792560 10.479347 38 1 0 0.584392 5.766347 12.004036 39 1 0 3.171403 4.937488 8.667879 40 1 0 1.505823 5.947222 7.134017 41 1 0 1.965610 8.736368 2.373621 42 1 0 0.400006 11.002633 -0.911417 43 1 0 -1.629126 11.578417 0.483674 44 1 0 -0.935020 11.038175 4.903689 45 1 0 -0.171308 10.052928 6.171592 46 1 0 -0.415644 6.478943 3.655557 47 1 0 -2.191439 6.465190 3.611198 48 1 0 -1.283116 7.386008 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828279 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660526 4.226025 4.800438 0.000000 5 N 5.455288 3.837918 5.507728 2.827899 0.000000 6 N 5.987582 5.140923 6.077562 3.061640 1.348119 7 N 7.641806 5.254077 5.409498 4.441214 2.188838 8 N 2.555509 5.214019 7.458547 2.799462 4.384262 9 N 9.343829 12.639397 13.278726 9.056830 10.180290 10 C 7.260378 5.787036 5.977167 4.017412 2.082106 11 C 6.584053 3.950088 5.078298 3.766975 1.345147 12 C 4.072488 2.987858 5.803163 2.416293 1.449831 13 C 4.022183 2.863021 4.882991 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723273 3.831197 5.624518 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957837 4.272143 17 C 1.716959 6.252869 9.556527 5.014857 5.939449 18 C 2.539534 6.282292 8.832019 4.117938 5.355547 19 C 8.188717 11.525866 12.375050 8.027790 9.185401 20 C 3.984517 7.575308 9.555528 4.800609 6.068418 21 C 4.696665 8.645475 10.901272 6.118745 7.058815 22 C 6.071687 9.877483 11.715604 7.007380 7.969584 23 C 6.755367 10.156789 11.317499 6.807751 8.011218 24 C 6.293536 9.271120 10.030098 5.656635 7.155778 25 C 4.977568 7.949333 9.075961 4.519132 6.132110 26 C 5.240824 2.369259 3.620463 2.355752 2.961766 27 C 6.417437 3.621010 2.346358 2.650570 3.586589 28 C 7.575749 4.072224 1.343901 4.036242 4.584293 29 C 7.801853 3.615424 2.349607 4.946973 5.053888 30 C 6.868944 2.344342 3.607701 4.795079 4.629318 31 C 5.549083 1.353477 4.062834 3.679102 3.618573 32 H 8.065721 6.861150 6.599664 4.739243 3.123406 33 H 6.731964 3.330434 4.887422 4.255210 2.134246 34 H 4.165582 4.768275 5.749169 0.974499 3.208927 35 H 2.834424 2.249354 6.202199 3.358447 4.122685 36 H 2.452826 7.156012 10.634437 6.078569 6.864815 37 H 4.417730 8.637008 11.407218 6.614273 7.305215 38 H 6.771102 10.732125 12.757658 8.027871 8.818372 39 H 7.120635 9.729100 9.893960 5.846447 7.485863 40 H 4.918532 7.346121 8.078495 3.670621 5.633366 41 H 6.582504 4.511691 2.585901 2.263260 3.717594 42 H 8.834312 4.505986 2.589167 5.989950 6.016246 43 H 7.291838 2.556634 4.508647 5.761175 5.359283 44 H 4.094782 2.295670 6.138625 3.359553 2.079124 45 H 3.531304 3.836635 6.740429 2.705885 2.048142 46 H 4.207400 4.672463 5.544620 2.582438 5.136145 47 H 3.481070 4.401210 6.593702 3.918598 5.940818 48 H 4.619236 3.528219 4.881590 3.307316 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480336 6.441845 0.000000 9 N 9.224379 11.339639 7.628584 0.000000 10 C 1.319565 1.359512 5.768202 10.032874 0.000000 11 C 2.201651 1.320671 5.661020 11.374901 2.088868 12 C 2.435517 3.602599 3.348189 10.005478 3.474979 13 C 3.281345 4.363571 2.969787 10.016408 4.256144 14 C 4.615346 5.856758 2.477450 10.048909 5.712103 15 C 5.708722 6.853053 3.164471 10.350832 6.722530 16 C 4.747853 6.427215 1.301705 8.885668 6.006981 17 C 6.097665 8.073941 2.308074 7.753216 7.414764 18 C 5.302623 7.401912 1.381215 6.860045 6.610465 19 C 8.298002 10.464760 6.488041 1.157927 9.188318 20 C 5.691431 7.916755 2.466481 5.385890 6.925709 21 C 6.608873 8.853422 3.731779 4.830892 7.807600 22 C 7.330442 9.584684 4.877066 3.508253 8.428069 23 C 7.241127 9.463489 5.082471 2.596093 8.246335 24 C 6.413638 8.592236 4.250738 3.508555 7.413895 25 C 5.582864 7.776347 2.869320 4.832105 6.708937 26 C 3.968112 4.256289 4.434195 11.372074 4.565792 27 C 4.310894 4.309626 5.216641 11.585035 4.639625 28 C 5.374830 4.839117 6.565107 12.913737 5.453289 29 C 6.067261 5.297952 7.223641 13.977478 6.132265 30 C 5.829165 5.250739 6.683881 13.809344 6.075885 31 C 4.846882 4.747708 5.348169 12.568952 5.340558 32 H 2.099626 2.152036 6.400929 9.769828 1.080737 33 H 3.229959 2.150793 6.133810 12.303054 3.150014 34 H 3.214714 4.975886 1.978538 8.181334 4.337545 35 H 5.108552 6.101404 3.321217 10.943640 6.142866 36 H 6.974010 8.972863 3.350900 7.706302 8.280129 37 H 6.979189 9.173098 4.068962 5.637104 8.202557 38 H 8.164661 10.402192 5.836394 3.487595 9.234586 39 H 6.665226 8.738585 4.893294 3.488201 7.544673 40 H 5.159768 7.246140 2.520731 5.647899 6.256312 41 H 4.110461 4.391621 4.985143 10.808860 4.448995 42 H 7.003769 6.004661 8.298735 14.987766 6.940104 43 H 6.625945 5.928624 7.431466 14.701767 6.849225 44 H 3.264235 3.971109 4.035040 10.905903 4.128824 45 H 2.521486 4.196607 2.733621 9.136804 3.756162 46 H 5.583324 6.871479 2.968427 9.613097 6.584650 47 H 6.623799 7.853586 3.464588 10.531438 7.699786 48 H 6.029635 6.830790 4.169467 11.308878 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435058 2.956859 2.518797 1.506663 2.483360 17 C 7.216286 4.762570 4.810633 3.914174 4.677920 18 C 6.680901 4.355695 4.268618 3.669747 4.344307 19 C 10.414693 8.933265 8.936912 8.922544 9.254931 20 C 7.408195 5.334091 5.287161 4.936561 5.475488 21 C 8.397313 6.367022 6.524191 6.143353 6.765268 22 C 9.284222 7.446904 7.594056 7.342828 7.879613 23 C 9.285375 7.636680 7.628392 7.536964 7.918420 24 C 8.402714 6.804483 6.607828 6.599994 6.859472 25 C 7.418263 5.607349 5.350843 5.237083 5.548823 26 C 3.205117 2.506567 1.523982 2.531170 3.006493 27 C 3.592857 3.568771 2.536965 3.623760 3.675424 28 C 4.221182 4.698787 3.806975 4.768891 4.683819 29 C 4.521312 5.054415 4.348111 5.121330 5.137441 30 C 4.214173 4.367913 3.843128 4.414492 4.679886 31 C 3.558520 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460882 5.181554 6.618734 7.568327 33 H 1.081515 2.856864 3.537728 4.810494 5.840017 34 H 4.348833 2.645265 1.931026 2.509666 3.071929 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138789 5.719136 5.868590 4.950109 5.679094 37 H 8.632678 6.514232 6.807183 6.304174 7.042543 38 H 10.123115 8.306591 8.554150 8.274262 8.860695 39 H 8.657661 7.268993 6.957014 7.080258 7.202155 40 H 6.864939 5.126910 4.638940 4.612767 4.771671 41 H 3.906262 3.820706 2.739667 3.875079 3.819066 42 H 5.344953 6.099435 5.431046 6.173120 6.106524 43 H 4.867298 5.044427 4.688195 5.085135 5.397078 44 H 2.736065 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001375 4.198217 2.769874 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155706 3.758877 2.487237 3.722142 1.400446 26 C 3.861021 6.236328 5.758811 10.319625 6.777513 27 C 4.886750 7.252600 6.585456 10.596485 7.417821 28 C 6.136800 8.537810 7.935504 11.943774 8.799178 29 C 6.574814 8.974335 8.560635 12.967997 9.573817 30 C 5.854490 8.179337 7.946963 12.750336 9.092496 31 C 4.506585 6.813971 6.585664 11.490564 7.752113 32 H 6.802739 8.040494 7.144883 9.018560 7.253466 33 H 5.688128 7.593704 7.199281 11.311416 8.078098 34 H 2.489410 4.245076 3.229226 7.127265 3.829904 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818111 2.734900 2.724663 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673580 3.405810 40 H 3.776278 4.027396 2.685768 4.597589 2.150692 41 H 4.924949 7.180556 6.337317 9.863998 6.984303 42 H 7.639953 10.041079 9.638748 13.993085 10.647233 43 H 6.488288 8.720009 8.631026 13.624700 9.850632 44 H 3.342993 5.069742 4.941473 9.816857 6.063095 45 H 2.571646 3.923335 3.505808 8.053064 4.429488 46 H 2.756881 4.791195 4.174117 8.553918 5.068625 47 H 2.695085 4.494737 4.395857 9.426941 5.581239 48 H 3.437676 5.711747 5.399178 10.229330 6.521004 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086662 9.048551 7.955420 6.740457 27 C 8.739146 9.657216 9.422715 8.216056 7.123673 28 C 10.121055 11.043105 10.790945 9.565944 8.494034 29 C 10.854829 11.875954 11.752529 10.585832 9.433789 30 C 10.305456 11.423966 11.461834 10.391288 9.153606 31 C 8.942494 10.082152 10.175684 9.154093 7.887115 32 H 8.053468 8.508964 8.218436 7.430848 6.913959 33 H 9.089925 10.064534 10.129280 9.234742 8.168151 34 H 5.155128 6.041669 5.872953 4.756769 3.573872 35 H 6.798197 8.069743 8.394609 7.545760 6.169694 36 H 2.924852 4.245391 5.261182 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130279 8.762106 7.500370 6.509241 42 H 11.934130 12.945658 12.796115 11.610047 10.478230 43 H 11.013416 12.183980 12.307553 11.286139 10.016439 44 H 7.009679 8.170451 8.489839 7.732959 6.498105 45 H 5.364800 6.456137 6.741666 6.029212 4.846716 46 H 6.425419 7.411089 7.280387 6.125312 4.893915 47 H 6.780596 7.934256 8.075949 7.110775 5.798519 48 H 7.825692 8.926538 8.915954 7.805383 6.523553 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463562 6.245190 7.015547 7.070517 33 H 3.044792 3.539002 3.907029 3.884083 3.429563 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065967 36 H 7.287381 8.326588 9.605352 10.008498 9.167024 37 H 8.326590 9.166268 10.530231 11.147914 10.474823 38 H 10.060591 10.676156 12.062278 12.863731 12.365131 39 H 8.192041 8.270450 9.572212 10.686529 10.632266 40 H 5.930980 6.198390 7.549222 8.540919 8.353816 41 H 2.150783 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969181 4.034986 45 H 3.457247 4.471189 5.688341 6.113775 5.417535 46 H 3.347474 3.694252 4.800370 5.516670 5.290032 47 H 4.007626 4.731026 5.656758 5.990227 5.435540 48 H 2.667862 3.178204 3.938774 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972027 4.165193 0.000000 34 H 4.434412 4.966299 4.925177 0.000000 35 H 2.796648 7.125230 4.720379 3.515219 0.000000 36 H 7.805753 8.861654 8.518157 5.285759 5.201911 37 H 9.093299 8.518439 9.255006 5.684152 6.805447 38 H 11.009710 9.277492 10.904831 7.065708 8.938841 39 H 9.467731 7.466233 9.520647 5.037336 8.088524 40 H 7.143611 6.519882 7.581230 2.783122 5.628325 41 H 3.371841 5.124939 4.127959 3.185735 4.516325 42 H 3.388286 7.773963 4.646097 6.937072 6.028473 43 H 2.134547 7.863790 3.942475 6.556776 4.534102 44 H 2.799662 5.165071 2.694387 3.631114 2.580061 45 H 4.099121 4.604424 3.798659 2.526058 3.094569 46 H 4.288516 7.319743 6.177150 2.624146 3.062930 47 H 4.442090 8.545836 6.759366 3.894070 2.514814 48 H 3.111742 7.776607 5.647107 3.725561 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866674 10.172201 7.450041 5.536435 42 H 11.070708 12.230999 13.937776 11.671740 9.566034 43 H 9.655806 11.097077 13.091927 11.581374 9.260957 44 H 5.955778 7.009145 8.973055 8.261369 6.070410 45 H 4.829070 5.474611 7.277586 6.600976 4.538265 46 H 5.804387 6.861044 8.438303 6.353452 4.009295 47 H 5.388502 6.968887 8.867545 7.527548 5.133060 48 H 6.710699 8.105469 9.918245 8.070901 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966490 4.506681 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522740 6.479684 6.126827 4.755437 4.377613 47 H 4.896009 6.910717 6.020189 4.915416 4.848547 48 H 3.518285 5.183663 4.622087 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927132944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000008 -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 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000069 -0.000002943 -0.000001254 2 9 -0.000001038 -0.000001309 -0.000000258 3 9 0.000001023 0.000002902 0.000000913 4 8 0.000000472 0.000000813 0.000000282 5 7 -0.000002082 0.000000789 0.000000919 6 7 -0.000002035 0.000001306 0.000001109 7 7 -0.000002958 0.000002255 0.000001787 8 7 0.000000680 -0.000000966 -0.000000434 9 7 0.000001276 0.000001252 0.000000165 10 6 -0.000002590 0.000002249 0.000001620 11 6 -0.000002541 0.000001117 0.000001184 12 6 -0.000001334 -0.000000256 0.000000260 13 6 -0.000000095 -0.000000003 0.000000130 14 6 0.000000626 -0.000001023 -0.000000614 15 6 0.000001789 -0.000000912 -0.000000884 16 6 0.000000240 -0.000001519 -0.000000778 17 6 0.000000215 -0.000002637 -0.000001115 18 6 0.000000437 -0.000001508 -0.000000777 19 6 0.000001269 0.000000690 0.000000080 20 6 0.000000566 -0.000000903 -0.000000526 21 6 0.000000194 -0.000001407 -0.000000694 22 6 0.000000248 -0.000000796 -0.000000415 23 6 0.000000904 0.000000230 -0.000000170 24 6 0.000001339 0.000000734 -0.000000328 25 6 0.000001241 0.000000116 -0.000000280 26 6 -0.000000043 0.000000409 0.000000120 27 6 0.000000511 0.000001437 0.000000502 28 6 0.000000546 0.000001872 0.000000540 29 6 0.000000030 0.000001218 0.000000484 30 6 -0.000000396 0.000000090 0.000000178 31 6 -0.000000431 -0.000000262 -0.000000100 32 1 -0.000002800 0.000002931 0.000002011 33 1 -0.000002577 0.000000868 0.000001078 34 1 0.000000507 0.000000581 0.000000023 35 1 0.000000106 -0.000001768 -0.000000755 36 1 0.000000058 -0.000003309 -0.000001366 37 1 -0.000000248 -0.000002241 -0.000000849 38 1 0.000000064 -0.000001272 -0.000000516 39 1 0.000001868 0.000001524 0.000000134 40 1 0.000001525 0.000000538 -0.000000181 41 1 0.000000858 0.000002024 0.000000619 42 1 0.000000136 0.000001502 0.000000604 43 1 -0.000000815 -0.000000462 0.000000057 44 1 -0.000001860 -0.000000939 0.000000186 45 1 -0.000001504 -0.000000569 0.000000173 46 1 0.000002280 -0.000000192 -0.000000717 47 1 0.000002307 -0.000001618 -0.000001323 48 1 0.000001961 -0.000000633 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 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 0.000000243 RMS 0.000000065 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= -7.46D-11 DEPred=-6.71D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00212 0.00266 0.00366 0.00490 Eigenvalues --- 0.00726 0.01004 0.01231 0.01394 0.01648 Eigenvalues --- 0.01777 0.01835 0.01928 0.02096 0.02103 Eigenvalues --- 0.02151 0.02156 0.02193 0.02201 0.02205 Eigenvalues --- 0.02207 0.02213 0.02221 0.02235 0.02246 Eigenvalues --- 0.02265 0.02268 0.02281 0.02295 0.02409 Eigenvalues --- 0.02491 0.02860 0.03104 0.03697 0.04445 Eigenvalues --- 0.04877 0.04973 0.05125 0.05517 0.05571 Eigenvalues --- 0.05668 0.05947 0.06714 0.06961 0.07852 Eigenvalues --- 0.08091 0.08515 0.08741 0.09498 0.13083 Eigenvalues --- 0.13925 0.15625 0.15905 0.15962 0.15996 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16017 0.16052 0.16435 0.17417 0.17993 Eigenvalues --- 0.19110 0.20138 0.21881 0.22007 0.22308 Eigenvalues --- 0.22801 0.23049 0.23162 0.23664 0.24137 Eigenvalues --- 0.24526 0.24703 0.24886 0.24974 0.25120 Eigenvalues --- 0.25230 0.25237 0.25859 0.26472 0.27683 Eigenvalues --- 0.29139 0.29410 0.30331 0.30701 0.31573 Eigenvalues --- 0.33257 0.34158 0.34404 0.34560 0.34576 Eigenvalues --- 0.34671 0.34908 0.35137 0.35443 0.35482 Eigenvalues --- 0.35501 0.35513 0.35555 0.35602 0.35612 Eigenvalues --- 0.35779 0.35901 0.36114 0.36711 0.38006 Eigenvalues --- 0.39196 0.39538 0.40410 0.42550 0.42827 Eigenvalues --- 0.43159 0.44076 0.45700 0.45841 0.46489 Eigenvalues --- 0.46930 0.47033 0.47390 0.47640 0.48051 Eigenvalues --- 0.48509 0.49530 0.50312 0.50768 0.52372 Eigenvalues --- 0.53273 0.53787 0.54509 0.56883 0.60101 Eigenvalues --- 0.64874 0.68145 1.30335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.98502598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36738 0.63262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -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 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.266834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947479 6.664922 2 9 0 -2.011507 10.803135 2.889732 3 9 0 2.350439 9.529467 -0.057387 4 8 0 1.107025 8.410682 4.442219 5 7 0 1.134166 11.170702 5.057502 6 7 0 2.182715 10.901431 5.860911 7 7 0 2.701735 12.555613 4.412704 8 7 0 -0.483063 7.355949 6.490669 9 7 0 3.712686 4.224977 12.039362 10 6 0 3.095483 11.756044 5.439313 11 6 0 1.462211 12.152988 4.199061 12 6 0 -0.086751 10.392946 5.137921 13 6 0 -0.044993 9.172812 4.182697 14 6 0 -1.330244 8.307955 4.366116 15 6 0 -1.303573 7.079373 3.446962 16 6 0 -1.463249 7.860839 5.798746 17 6 0 -2.194702 7.255948 8.035823 18 6 0 -0.876000 7.013150 7.769671 19 6 0 2.938080 4.698275 11.320496 20 6 0 0.107475 6.424447 8.696820 21 6 0 -0.142990 6.372024 10.074299 22 6 0 0.779604 5.803826 10.938404 23 6 0 1.975767 5.285758 10.427670 24 6 0 2.242403 5.340229 9.055331 25 6 0 1.310174 5.907516 8.199279 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175295 9.353174 1.965817 28 6 0 1.265843 9.842494 0.671815 29 6 0 0.286643 10.641014 0.103424 30 6 0 -0.829849 10.957613 0.870882 31 6 0 -0.920229 10.467500 2.162848 32 1 0 4.075906 11.808821 5.890952 33 1 0 0.774558 12.537129 3.457950 34 1 0 0.973776 7.975262 5.303788 35 1 0 -2.195500 8.928244 4.118765 36 1 0 -2.751217 7.051444 8.938379 37 1 0 -1.057081 6.792586 10.479348 38 1 0 0.584401 5.766374 12.004039 39 1 0 3.171392 4.937466 8.667878 40 1 0 1.505813 5.947198 7.134015 41 1 0 1.965610 8.736369 2.373619 42 1 0 0.400007 11.002642 -0.911413 43 1 0 -1.629125 11.578423 0.483679 44 1 0 -0.935020 11.038169 4.903693 45 1 0 -0.171304 10.052921 6.171593 46 1 0 -0.415642 6.478941 3.655554 47 1 0 -2.191438 6.465188 3.611193 48 1 0 -1.283114 7.386007 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828279 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660527 4.226026 4.800438 0.000000 5 N 5.455290 3.837915 5.507727 2.827901 0.000000 6 N 5.987588 5.140920 6.077554 3.061638 1.348120 7 N 7.641808 5.254072 5.409499 4.441219 2.188838 8 N 2.555509 5.214018 7.458549 2.799463 4.384261 9 N 9.343828 12.639394 13.278730 9.056830 10.180286 10 C 7.260383 5.787032 5.977160 4.017413 2.082106 11 C 6.584053 3.950083 5.078302 3.766980 1.345147 12 C 4.072489 2.987857 5.803163 2.416294 1.449831 13 C 4.022184 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882762 2.440620 3.840137 15 C 3.723272 3.831199 5.624520 2.928123 5.027464 16 C 1.734123 4.173734 7.184903 2.957838 4.272144 17 C 1.716959 6.252867 9.556529 5.014859 5.939450 18 C 2.539534 6.282290 8.832020 4.117939 5.355546 19 C 8.188716 11.525863 12.375054 8.027791 9.185397 20 C 3.984517 7.575306 9.555530 4.800610 6.068416 21 C 4.696666 8.645467 10.901270 6.118741 7.058802 22 C 6.071687 9.877475 11.715602 7.007377 7.969572 23 C 6.755367 10.156786 11.317502 6.807752 8.011215 24 C 6.293535 9.271122 10.030105 5.656639 7.155784 25 C 4.977567 7.949336 9.075968 4.519138 6.132118 26 C 5.240824 2.369259 3.620463 2.355752 2.961765 27 C 6.417437 3.621010 2.346358 2.650570 3.586589 28 C 7.575750 4.072224 1.343901 4.036242 4.584291 29 C 7.801854 3.615424 2.349607 4.946974 5.053885 30 C 6.868943 2.344342 3.607701 4.795080 4.629315 31 C 5.549082 1.353477 4.062834 3.679102 3.618571 32 H 8.065727 6.861145 6.599653 4.739243 3.123406 33 H 6.731961 3.330430 4.887435 4.255219 2.134246 34 H 4.165584 4.768275 5.749169 0.974499 3.208928 35 H 2.834424 2.249354 6.202198 3.358447 4.122684 36 H 2.452826 7.156011 10.634439 6.078570 6.864816 37 H 4.417731 8.636996 11.407212 6.614266 7.305195 38 H 6.771102 10.732115 12.757654 8.027866 8.818355 39 H 7.120635 9.729105 9.893972 5.846455 7.485876 40 H 4.918530 7.346128 8.078508 3.670633 5.633385 41 H 6.582505 4.511691 2.585901 2.263260 3.717594 42 H 8.834312 4.505986 2.589167 5.989951 6.016244 43 H 7.291837 2.556634 4.508647 5.761175 5.359279 44 H 4.094779 2.295671 6.138627 3.359554 2.079124 45 H 3.531307 3.836636 6.740428 2.705884 2.048142 46 H 4.207399 4.672465 5.544623 2.582437 5.136146 47 H 3.481068 4.401212 6.593703 3.918598 5.940818 48 H 4.619236 3.528222 4.881590 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480336 6.441846 0.000000 9 N 9.224376 11.339639 7.628584 0.000000 10 C 1.319565 1.359512 5.768204 10.032874 0.000000 11 C 2.201651 1.320671 5.661020 11.374899 2.088868 12 C 2.435518 3.602599 3.348185 10.005471 3.474979 13 C 3.281343 4.363572 2.969786 10.016407 4.256144 14 C 4.615345 5.856758 2.477450 10.048909 5.712103 15 C 5.708720 6.853055 3.164472 10.350834 6.722530 16 C 4.747855 6.427217 1.301705 8.885667 6.006984 17 C 6.097669 8.073942 2.308075 7.753215 7.414768 18 C 5.302625 7.401913 1.381215 6.860045 6.610468 19 C 8.297999 10.464760 6.488041 1.157927 9.188318 20 C 5.691431 7.916756 2.466481 5.385890 6.925710 21 C 6.608863 8.853411 3.731777 4.830893 7.807590 22 C 7.330432 9.584674 4.877065 3.508253 8.428060 23 C 7.241125 9.463489 5.082471 2.596093 8.246336 24 C 6.413646 8.592249 4.250739 3.508555 7.413907 25 C 5.582874 7.776360 2.869321 4.832105 6.708950 26 C 3.968107 4.256288 4.434195 11.372074 4.565788 27 C 4.310888 4.309628 5.216642 11.585037 4.639621 28 C 5.374822 4.839116 6.565108 12.913739 5.453282 29 C 6.067253 5.297948 7.223642 13.977479 6.132258 30 C 5.829159 5.250733 6.683880 13.809343 6.075877 31 C 4.846878 4.747703 5.348168 12.568951 5.340553 32 H 2.099626 2.152036 6.400932 9.769829 1.080737 33 H 3.229959 2.150793 6.133810 12.303052 3.150014 34 H 3.214714 4.975890 1.978539 8.181334 4.337547 35 H 5.108552 6.101403 3.321217 10.943639 6.142865 36 H 6.974016 8.972865 3.350899 7.706300 8.280134 37 H 6.979172 9.173077 4.068959 5.637104 8.202539 38 H 8.164646 10.402174 5.836392 3.487595 9.234571 39 H 6.665240 8.738606 4.893296 3.488200 7.544693 40 H 5.159789 7.246165 2.520734 5.647900 6.256337 41 H 4.110454 4.391625 4.985145 10.808863 4.448991 42 H 7.003761 6.004656 8.298735 14.987767 6.940096 43 H 6.625939 5.928616 7.431465 14.701766 6.849217 44 H 3.264236 3.971108 4.035035 10.905894 4.128824 45 H 2.521487 4.196607 2.733617 9.136795 3.756163 46 H 5.583322 6.871482 2.968428 9.613099 6.584650 47 H 6.623798 7.853587 3.464589 10.531441 7.699786 48 H 6.029632 6.830791 4.169468 11.308880 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827245 3.914047 2.551042 1.534591 0.000000 16 C 5.435058 2.956858 2.518797 1.506663 2.483359 17 C 7.216285 4.762568 4.810634 3.914175 4.677920 18 C 6.680900 4.355691 4.268617 3.669747 4.344308 19 C 10.414691 8.933259 8.936911 8.922544 9.254933 20 C 7.408194 5.334086 5.287159 4.936561 5.475490 21 C 8.397300 6.367009 6.524185 6.143351 6.765271 22 C 9.284211 7.446892 7.594050 7.342826 7.879616 23 C 9.285374 7.636674 7.628390 7.536964 7.918422 24 C 8.402723 6.804485 6.607831 6.599996 6.859473 25 C 7.418274 5.607352 5.350847 5.237085 5.548823 26 C 3.205118 2.506567 1.523982 2.531170 3.006494 27 C 3.592862 3.568771 2.536965 3.623760 3.675425 28 C 4.221185 4.698787 3.806975 4.768892 4.683821 29 C 4.521312 5.054415 4.348111 5.121330 5.137443 30 C 4.214171 4.367913 3.843128 4.414492 4.679888 31 C 3.558518 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460882 5.181552 6.618734 7.568326 33 H 1.081515 2.856864 3.537732 4.810495 5.840021 34 H 4.348837 2.645265 1.931026 2.509666 3.071928 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138788 5.719135 5.868591 4.950109 5.679094 37 H 8.632656 6.514213 6.807173 6.304171 7.042546 38 H 10.123096 8.306575 8.554142 8.274260 8.860699 39 H 8.657678 7.269000 6.957021 7.080260 7.202156 40 H 6.864961 5.126922 4.638950 4.612771 4.771669 41 H 3.906269 3.820706 2.739667 3.875079 3.819066 42 H 5.344952 6.099435 5.431046 6.173120 6.106526 43 H 4.867293 5.044426 4.688195 5.085135 5.397081 44 H 2.736064 1.091209 2.188959 2.810562 4.234379 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001379 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236328 5.758811 10.319625 6.777513 27 C 4.886750 7.252601 6.585457 10.596487 7.417822 28 C 6.136801 8.537810 7.935504 11.943775 8.799179 29 C 6.574815 8.974336 8.560635 12.967998 9.573818 30 C 5.854490 8.179336 7.946962 12.750335 9.092495 31 C 4.506585 6.813970 6.585662 11.490562 7.752112 32 H 6.802742 8.040500 7.144887 9.018562 7.253469 33 H 5.688128 7.593701 7.199279 11.311414 8.078096 34 H 2.489412 4.245078 3.229227 7.127265 3.829904 35 H 2.120821 4.259099 4.328715 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734903 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027393 2.685767 4.597589 2.150692 41 H 4.924950 7.180557 6.337319 9.864001 6.984305 42 H 7.639954 10.041079 9.638748 13.993086 10.647233 43 H 6.488288 8.720008 8.631024 13.624698 9.850630 44 H 3.342989 5.069737 4.941466 9.816849 6.063088 45 H 2.571646 3.923334 3.505803 8.053056 4.429482 46 H 2.756881 4.791195 4.174118 8.553920 5.068627 47 H 2.695085 4.494737 4.395858 9.426945 5.581241 48 H 3.437677 5.711748 5.399178 10.229332 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038256 9.086658 9.048551 7.955424 6.740462 27 C 8.739143 9.657213 9.422716 8.216062 7.123679 28 C 10.121051 11.043103 10.790947 9.565950 8.494041 29 C 10.854824 11.875950 11.752530 10.585838 9.433795 30 C 10.305450 11.423960 11.461833 10.391292 9.153610 31 C 8.942487 10.082146 10.175683 9.154096 7.887119 32 H 8.053461 8.508956 8.218439 7.430862 6.913974 33 H 9.089911 10.064521 10.129278 9.234750 8.168161 34 H 5.155125 6.041667 5.872953 4.756773 3.573878 35 H 6.798194 8.069741 8.394609 7.545762 6.169695 36 H 2.924855 4.245392 5.261180 5.279979 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326872 9.130277 8.762109 7.500377 6.509249 42 H 11.934125 12.945654 12.796116 11.610053 10.478236 43 H 11.013409 12.183974 12.307551 11.286142 10.016443 44 H 7.009664 8.170436 8.489831 7.732958 6.498106 45 H 5.364785 6.456123 6.741657 6.029212 4.846717 46 H 6.425422 7.411093 7.280389 6.125313 4.893915 47 H 6.780601 7.934262 8.075952 7.110775 5.798518 48 H 7.825694 8.926540 8.915956 7.805384 6.523554 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245180 7.015537 7.070508 33 H 3.044798 3.539014 3.907040 3.884090 3.429565 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022189 4.969729 5.021710 4.065967 36 H 7.287381 8.326589 9.605353 10.008498 9.167024 37 H 8.326581 9.166260 10.530223 11.147905 10.474813 38 H 10.060584 10.676151 12.062272 12.863725 12.365123 39 H 8.192049 8.270460 9.572222 10.686539 10.632274 40 H 5.930990 6.198402 7.549234 8.540930 8.353826 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034987 45 H 3.457247 4.471188 5.688341 6.113775 5.417535 46 H 3.347475 3.694254 4.800373 5.516674 5.290035 47 H 4.007627 4.731027 5.656759 5.990229 5.435541 48 H 2.667863 3.178205 3.938775 4.281111 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966300 4.925183 0.000000 35 H 2.796647 7.125230 4.720378 3.515219 0.000000 36 H 7.805753 8.861662 8.518153 5.285761 5.201911 37 H 9.093288 8.518424 9.254982 5.684146 6.805442 38 H 11.009702 9.277478 10.904812 7.065703 8.938838 39 H 9.467738 7.466256 9.520664 5.037343 8.088527 40 H 7.143620 6.519908 7.581252 2.783134 5.628329 41 H 3.371841 5.124933 4.127972 3.185735 4.516325 42 H 3.388286 7.773952 4.646103 6.937072 6.028472 43 H 2.134547 7.863781 3.942473 6.556776 4.534101 44 H 2.799663 5.165071 2.694385 3.631113 2.580059 45 H 4.099121 4.604426 3.798658 2.526056 3.094571 46 H 4.288518 7.319742 6.177157 2.624145 3.062930 47 H 4.442092 8.545835 6.759369 3.894070 2.514814 48 H 3.111745 7.776604 5.647114 3.725559 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866668 10.172197 7.450052 5.536448 42 H 11.070709 12.230990 13.937769 11.671750 9.566046 43 H 9.655805 11.097065 13.091917 11.581381 9.260966 44 H 5.955774 7.009122 8.973036 8.261373 6.070419 45 H 4.829070 5.474590 7.277568 6.600980 4.538275 46 H 5.804387 6.861047 8.438308 6.353452 4.009292 47 H 5.388502 6.968895 8.867553 7.527546 5.133054 48 H 6.710700 8.105471 9.918248 8.070901 5.680725 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552397 7.169194 6.066693 1.778074 0.000000 46 H 3.522741 6.479687 6.126830 4.755436 4.377612 47 H 4.896009 6.910719 6.020191 4.915414 4.848547 48 H 3.518284 5.183665 4.622091 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927131460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000014 0.000000 -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 4.44D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2864 2409. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000002941 -0.000001227 2 9 -0.000001050 -0.000001302 -0.000000263 3 9 0.000000979 0.000002902 0.000000948 4 8 0.000000380 0.000000904 0.000000248 5 7 -0.000002051 0.000000713 0.000000906 6 7 -0.000002143 0.000001509 0.000001205 7 7 -0.000002947 0.000002215 0.000001692 8 7 0.000000650 -0.000000954 -0.000000506 9 7 0.000001310 0.000001223 0.000000173 10 6 -0.000002582 0.000002153 0.000001654 11 6 -0.000002471 0.000001152 0.000001145 12 6 -0.000001339 -0.000000207 0.000000305 13 6 -0.000000000 -0.000000044 0.000000050 14 6 0.000000529 -0.000001124 -0.000000612 15 6 0.000001873 -0.000000918 -0.000000913 16 6 0.000000327 -0.000001485 -0.000000756 17 6 0.000000211 -0.000002641 -0.000001149 18 6 0.000000446 -0.000001498 -0.000000780 19 6 0.000001068 0.000000823 -0.000000070 20 6 0.000000592 -0.000000910 -0.000000569 21 6 0.000000214 -0.000001494 -0.000000639 22 6 0.000000379 -0.000000923 -0.000000486 23 6 0.000000969 0.000000192 -0.000000162 24 6 0.000001386 0.000000762 -0.000000077 25 6 0.000001243 0.000000186 -0.000000240 26 6 -0.000000018 0.000000395 0.000000198 27 6 0.000000474 0.000001483 0.000000487 28 6 0.000000618 0.000001846 0.000000511 29 6 0.000000016 0.000001186 0.000000532 30 6 -0.000000441 0.000000103 0.000000134 31 6 -0.000000402 -0.000000273 -0.000000036 32 1 -0.000002807 0.000002944 0.000002016 33 1 -0.000002592 0.000000804 0.000001065 34 1 0.000000517 0.000000562 0.000000077 35 1 0.000000113 -0.000001768 -0.000000751 36 1 0.000000025 -0.000003307 -0.000001368 37 1 -0.000000302 -0.000002294 -0.000000864 38 1 0.000000029 -0.000001318 -0.000000569 39 1 0.000001841 0.000001602 0.000000142 40 1 0.000001537 0.000000596 -0.000000195 41 1 0.000000874 0.000002022 0.000000610 42 1 0.000000132 0.000001502 0.000000585 43 1 -0.000000805 -0.000000465 0.000000041 44 1 -0.000001834 -0.000000910 0.000000170 45 1 -0.000001490 -0.000000580 0.000000167 46 1 0.000002245 -0.000000189 -0.000000722 47 1 0.000002284 -0.000001628 -0.000001312 48 1 0.000001950 -0.000000605 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 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 0.000000214 RMS 0.000000051 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 75 78 DE= 5.41D-11 DEPred=-1.27D-11 R=-4.27D+00 Trust test=-4.27D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00254 0.00357 0.00534 0.00663 Eigenvalues --- 0.00729 0.01013 0.01227 0.01394 0.01650 Eigenvalues --- 0.01739 0.01825 0.01930 0.02094 0.02109 Eigenvalues --- 0.02151 0.02156 0.02190 0.02195 0.02205 Eigenvalues --- 0.02207 0.02214 0.02226 0.02235 0.02243 Eigenvalues --- 0.02264 0.02269 0.02275 0.02297 0.02417 Eigenvalues --- 0.02493 0.02825 0.03113 0.03718 0.04417 Eigenvalues --- 0.04854 0.04924 0.05211 0.05470 0.05571 Eigenvalues --- 0.05662 0.05946 0.06707 0.07023 0.07822 Eigenvalues --- 0.08023 0.08518 0.08755 0.09501 0.13052 Eigenvalues --- 0.14166 0.15616 0.15943 0.15977 0.15994 Eigenvalues --- 0.15999 0.16001 0.16005 0.16012 0.16013 Eigenvalues --- 0.16033 0.16051 0.16445 0.17553 0.18026 Eigenvalues --- 0.18988 0.20335 0.21892 0.22022 0.22056 Eigenvalues --- 0.22823 0.23003 0.23257 0.23631 0.24146 Eigenvalues --- 0.24407 0.24672 0.24878 0.24966 0.25112 Eigenvalues --- 0.25166 0.25237 0.25875 0.26616 0.27670 Eigenvalues --- 0.28979 0.29421 0.30293 0.30636 0.31578 Eigenvalues --- 0.33270 0.34078 0.34338 0.34558 0.34584 Eigenvalues --- 0.34696 0.34868 0.35107 0.35436 0.35497 Eigenvalues --- 0.35503 0.35507 0.35554 0.35584 0.35613 Eigenvalues --- 0.35773 0.35895 0.36116 0.36484 0.38573 Eigenvalues --- 0.39381 0.39583 0.40461 0.42560 0.42858 Eigenvalues --- 0.43090 0.43941 0.45771 0.45839 0.46394 Eigenvalues --- 0.46958 0.47036 0.47350 0.47688 0.48072 Eigenvalues --- 0.48644 0.49622 0.50325 0.50771 0.52587 Eigenvalues --- 0.53160 0.53833 0.54518 0.56793 0.60114 Eigenvalues --- 0.64881 0.68262 1.30413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.52716237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31904994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10939 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.217043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947481 6.664930 2 9 0 -2.011510 10.803140 2.889723 3 9 0 2.350434 9.529441 -0.057386 4 8 0 1.107020 8.410692 4.442227 5 7 0 1.134170 11.170707 5.057505 6 7 0 2.182706 10.901439 5.860931 7 7 0 2.701763 12.555587 4.412699 8 7 0 -0.483066 7.355962 6.490674 9 7 0 3.712695 4.224975 12.039349 10 6 0 3.095490 11.756031 5.439326 11 6 0 1.462237 12.152973 4.199048 12 6 0 -0.086753 10.392961 5.137919 13 6 0 -0.044998 9.172821 4.182701 14 6 0 -1.330250 8.307967 4.366122 15 6 0 -1.303585 7.079384 3.446969 16 6 0 -1.463254 7.860850 5.798753 17 6 0 -2.194705 7.255946 8.035827 18 6 0 -0.876002 7.013154 7.769674 19 6 0 2.938087 4.698275 11.320487 20 6 0 0.107476 6.424451 8.696819 21 6 0 -0.143007 6.371981 10.074294 22 6 0 0.779589 5.803781 10.938396 23 6 0 1.975773 5.285760 10.427664 24 6 0 2.242427 5.340278 9.055331 25 6 0 1.310196 5.907566 8.199282 26 6 0 0.061077 9.664470 2.744108 27 6 0 1.175290 9.353167 1.965819 28 6 0 1.265839 9.842477 0.671814 29 6 0 0.286640 10.640995 0.103417 30 6 0 -0.829850 10.957601 0.870872 31 6 0 -0.920231 10.467499 2.162842 32 1 0 4.075908 11.808804 5.890976 33 1 0 0.774596 12.537108 3.457924 34 1 0 0.973769 7.975274 5.303797 35 1 0 -2.195505 8.928258 4.118774 36 1 0 -2.751221 7.051436 8.938381 37 1 0 -1.057117 6.792505 10.479342 38 1 0 0.584370 5.766293 12.004027 39 1 0 3.171433 4.937552 8.667879 40 1 0 1.505850 5.947283 7.134021 41 1 0 1.965604 8.736363 2.373626 42 1 0 0.400006 11.002614 -0.911423 43 1 0 -1.629126 11.578409 0.483665 44 1 0 -0.935017 11.038188 4.903684 45 1 0 -0.171316 10.052940 6.171592 46 1 0 -0.415653 6.478952 3.655558 47 1 0 -2.191449 6.465200 3.611206 48 1 0 -1.283130 7.386017 2.398796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828294 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660527 4.226027 4.800437 0.000000 5 N 5.455299 3.837927 5.507736 2.827894 0.000000 6 N 5.987586 5.140933 6.077580 3.061640 1.348120 7 N 7.641819 5.254091 5.409496 4.441197 2.188839 8 N 2.555509 5.214022 7.458540 2.799458 4.384257 9 N 9.343829 12.639401 13.278710 9.056823 10.180282 10 C 7.260384 5.787048 5.977178 4.017401 2.082107 11 C 6.584070 3.950101 5.078291 3.766959 1.345147 12 C 4.072502 2.987862 5.803166 2.416293 1.449831 13 C 4.022188 2.863023 4.882991 1.405468 2.479368 14 C 2.842627 2.978214 5.882759 2.440621 3.840137 15 C 3.723267 3.831193 5.624512 2.928128 5.027464 16 C 1.734123 4.173740 7.184899 2.957836 4.272143 17 C 1.716959 6.252882 9.556524 5.014857 5.939458 18 C 2.539534 6.282300 8.832013 4.117935 5.355548 19 C 8.188717 11.525869 12.375035 8.027784 9.185392 20 C 3.984518 7.575314 9.555519 4.800604 6.068415 21 C 4.696664 8.645492 10.901272 6.118749 7.058833 22 C 6.071686 9.877497 11.715601 7.007382 7.969598 23 C 6.755367 10.156794 11.317485 6.807745 8.011211 24 C 6.293537 9.271114 10.030073 5.656617 7.155749 25 C 4.977569 7.949326 9.075937 4.519113 6.132080 26 C 5.240830 2.369259 3.620463 2.355751 2.961770 27 C 6.417439 3.621010 2.346358 2.650569 3.586594 28 C 7.575753 4.072224 1.343901 4.036242 4.584301 29 C 7.801859 3.615423 2.349607 4.946973 5.053898 30 C 6.868952 2.344341 3.607701 4.795079 4.629329 31 C 5.549092 1.353477 4.062833 3.679102 3.618582 32 H 8.065723 6.861162 6.599679 4.739234 3.123406 33 H 6.731986 3.330449 4.887405 4.255193 2.134246 34 H 4.165582 4.768277 5.749167 0.974499 3.208921 35 H 2.834426 2.249356 6.202200 3.358447 4.122685 36 H 2.452825 7.156027 10.634435 6.078569 6.864827 37 H 4.417729 8.637035 11.407228 6.614286 7.305252 38 H 6.771100 10.732146 12.757662 8.027878 8.818398 39 H 7.120637 9.729086 9.893925 5.846422 7.485818 40 H 4.918535 7.346103 8.078460 3.670587 5.633314 41 H 6.582503 4.511692 2.585902 2.263258 3.717595 42 H 8.834318 4.505986 2.589167 5.989950 6.016257 43 H 7.291848 2.556634 4.508647 5.761175 5.359294 44 H 4.094803 2.295675 6.138625 3.359553 2.079124 45 H 3.531313 3.836636 6.740433 2.705887 2.048142 46 H 4.207395 4.672458 5.544608 2.582441 5.136144 47 H 3.481059 4.401209 6.593697 3.918601 5.940818 48 H 4.619231 3.528211 4.881586 3.307323 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480326 6.441833 0.000000 9 N 9.224364 11.339615 7.628584 0.000000 10 C 1.319565 1.359512 5.768189 10.032849 0.000000 11 C 2.201651 1.320671 5.661013 11.374886 2.088868 12 C 2.435517 3.602599 3.348190 10.005479 3.474979 13 C 3.281347 4.363565 2.969785 10.016405 4.256142 14 C 4.615345 5.856754 2.477450 10.048907 5.712100 15 C 5.708724 6.853046 3.164473 10.350832 6.722527 16 C 4.747849 6.427212 1.301705 8.885667 6.006976 17 C 6.097665 8.073949 2.308074 7.753216 7.414765 18 C 5.302617 7.401908 1.381215 6.860045 6.610457 19 C 8.297987 10.464737 6.488041 1.157927 9.188294 20 C 5.691421 7.916745 2.466481 5.385890 6.925694 21 C 6.608885 8.853438 3.731781 4.830893 7.807611 22 C 7.330450 9.584693 4.877067 3.508254 8.428074 23 C 7.241113 9.463469 5.082471 2.596092 8.246313 24 C 6.413600 8.592188 4.250736 3.508555 7.413844 25 C 5.582824 7.776301 2.869317 4.832105 6.708888 26 C 3.968122 4.256287 4.434193 11.372069 4.565796 27 C 4.310908 4.309621 5.216636 11.585025 4.639630 28 C 5.374847 4.839118 6.565102 12.913725 5.453300 29 C 6.067278 5.297961 7.223638 13.977469 6.132281 30 C 5.829180 5.250751 6.683879 13.809340 6.075900 31 C 4.846894 4.747716 5.348168 12.568950 5.340569 32 H 2.099626 2.152037 6.400913 9.769794 1.080737 33 H 3.229958 2.150793 6.133806 12.303043 3.150014 34 H 3.214711 4.975870 1.978533 8.181328 4.337532 35 H 5.108551 6.101405 3.321216 10.943639 6.142865 36 H 6.974013 8.972876 3.350900 7.706303 8.280134 37 H 6.979220 9.173137 4.068966 5.637104 8.202590 38 H 8.164682 10.402217 5.836396 3.487596 9.234608 39 H 6.665170 8.738513 4.893290 3.488200 7.544599 40 H 5.159705 7.246067 2.520726 5.647899 6.256237 41 H 4.110472 4.391607 4.985136 10.808846 4.448994 42 H 7.003787 6.004672 8.298731 14.987756 6.940122 43 H 6.625960 5.928641 7.431465 14.701765 6.849243 44 H 3.264234 3.971113 4.035045 10.905908 4.128825 45 H 2.521484 4.196609 2.733622 9.136810 3.756162 46 H 5.583326 6.871465 2.968430 9.613097 6.584642 47 H 6.623799 7.853580 3.464588 10.531436 7.699782 48 H 6.029642 6.830785 4.169469 11.308878 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339660 1.550137 0.000000 14 C 4.754993 2.547381 1.559964 0.000000 15 C 5.827237 3.914049 2.551043 1.534591 0.000000 16 C 5.435059 2.956863 2.518798 1.506663 2.483359 17 C 7.216299 4.762583 4.810637 3.914174 4.677914 18 C 6.680903 4.355702 4.268618 3.669747 4.344305 19 C 10.414679 8.933267 8.936909 8.922543 9.254930 20 C 7.408191 5.334095 5.287159 4.936560 5.475487 21 C 8.397332 6.367044 6.524200 6.143355 6.765264 22 C 9.284236 7.446922 7.594062 7.342829 7.879609 23 C 9.285364 7.636682 7.628389 7.536963 7.918420 24 C 8.402677 6.804469 6.607815 6.599991 6.859476 25 C 7.418227 5.607333 5.350828 5.237079 5.548827 26 C 3.205112 2.506568 1.523982 2.531170 3.006491 27 C 3.592848 3.568773 2.536965 3.623759 3.675420 28 C 4.221178 4.698790 3.806975 4.768890 4.683814 29 C 4.521316 5.054419 4.348111 5.121328 5.137434 30 C 4.214182 4.367917 3.843130 4.414491 4.679879 31 C 3.558526 3.090521 2.553831 3.112255 3.643524 32 H 3.132467 4.460881 5.181552 6.618730 7.568324 33 H 1.081515 2.856865 3.537720 4.810492 5.840010 34 H 4.348820 2.645266 1.931026 2.509666 3.071932 35 H 4.876916 2.762399 2.165313 1.092981 2.159902 36 H 8.138807 5.719151 5.868595 4.950109 5.679087 37 H 8.632720 6.514268 6.807200 6.304180 7.042536 38 H 10.123143 8.306618 8.554161 8.274265 8.860689 39 H 8.657604 7.268968 6.956994 7.080252 7.202162 40 H 6.864878 5.126877 4.638913 4.612760 4.771680 41 H 3.906247 3.820707 2.739666 3.875077 3.819063 42 H 5.344958 6.099438 5.431047 6.173119 6.106516 43 H 4.867311 5.044430 4.688196 5.085135 5.397071 44 H 2.736071 1.091208 2.188960 2.810567 4.234382 45 H 3.312032 1.091442 2.178589 2.765461 4.188990 46 H 6.001363 4.198218 2.769873 2.164876 1.091994 47 H 6.785701 4.710404 3.502152 2.169644 1.092016 48 H 5.788075 4.239790 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715934 3.024269 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774170 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539914 4.939363 3.765106 2.455004 2.421152 25 C 4.155705 3.758880 2.487237 3.722141 1.400446 26 C 3.861022 6.236332 5.758811 10.319620 6.777511 27 C 4.886748 7.252599 6.585453 10.596475 7.417815 28 C 6.136799 8.537810 7.935500 11.943763 8.799172 29 C 6.574814 8.974338 8.560634 12.967989 9.573813 30 C 5.854492 8.179343 7.946965 12.750332 9.092496 31 C 4.506588 6.813978 6.585667 11.490562 7.752114 32 H 6.802732 8.040491 7.144870 9.018528 7.253446 33 H 5.688132 7.593723 7.199287 11.311406 8.078098 34 H 2.489408 4.245073 3.229222 7.127259 3.829898 35 H 2.120821 4.259100 4.328716 9.803632 5.703620 36 H 3.488735 1.079879 2.209929 6.601516 2.936598 37 H 4.818114 2.734895 2.724663 4.588570 2.160816 38 H 6.861877 5.068425 4.649419 2.673551 3.405616 39 H 6.185296 5.879615 4.636446 2.673580 3.405810 40 H 3.776276 4.027401 2.685769 4.597588 2.150692 41 H 4.924945 7.180552 6.337310 9.863984 6.984293 42 H 7.639953 10.041082 9.638746 13.993076 10.647229 43 H 6.488291 8.720018 8.631030 13.624698 9.850634 44 H 3.343001 5.069762 4.941485 9.816863 6.063105 45 H 2.571647 3.923347 3.505816 8.053071 4.429496 46 H 2.756882 4.791190 4.174116 8.553918 5.068624 47 H 2.695083 4.494726 4.395852 9.426939 5.581235 48 H 3.437676 5.711742 5.399176 10.229330 6.521004 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038269 9.086668 9.048547 7.955405 6.740442 27 C 8.739150 9.657218 9.422706 8.216035 7.123652 28 C 10.121059 11.043107 10.790935 9.565923 8.494014 29 C 10.854836 11.875958 11.752522 10.585814 9.433771 30 C 10.305467 11.423974 11.461831 10.391274 9.153592 31 C 8.942506 10.082162 10.175683 9.154081 7.887103 32 H 8.053474 8.508964 8.218406 7.430789 6.913903 33 H 9.089948 10.064551 10.129272 9.234709 8.168120 34 H 5.155132 6.041671 5.872947 4.756753 3.573854 35 H 6.798200 8.069745 8.394608 7.545756 6.169689 36 H 2.924848 4.245388 5.261183 5.279986 4.283668 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326874 9.130276 8.762094 7.500346 6.509218 42 H 11.934136 12.945662 12.796107 11.610028 10.478211 43 H 11.013429 12.183991 12.307552 11.286127 10.016428 44 H 7.009706 8.170473 8.489846 7.732949 6.498095 45 H 5.364825 6.456159 6.741672 6.029203 4.846703 46 H 6.425414 7.411085 7.280387 6.125317 4.893921 47 H 6.780584 7.934246 8.075947 7.110781 5.798527 48 H 7.825689 8.926536 8.915954 7.805386 6.523556 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533518 5.463570 6.245205 7.015566 7.070535 33 H 3.044781 3.538984 3.907015 3.884078 3.429567 34 H 3.199750 3.616807 5.002701 5.884060 5.638984 35 H 2.742969 4.022191 4.969732 5.021713 4.065970 36 H 7.287385 8.326588 9.605353 10.008502 9.167033 37 H 8.326608 9.166281 10.530245 11.147931 10.474845 38 H 10.060603 10.676164 12.062286 12.863742 12.365146 39 H 8.192017 8.270421 9.572181 10.686501 10.632243 40 H 5.930952 6.198357 7.549190 8.540889 8.353791 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917542 4.969182 4.034988 45 H 3.457248 4.471191 5.688345 6.113777 5.417537 46 H 3.347468 3.694243 4.800359 5.516658 5.290022 47 H 4.007625 4.731023 5.656754 5.990222 5.435536 48 H 2.667861 3.178204 3.938770 4.281101 3.911039 31 32 33 34 35 31 C 0.000000 32 H 6.376480 0.000000 33 H 2.972030 4.165193 0.000000 34 H 4.434413 4.966286 4.925165 0.000000 35 H 2.796651 7.125228 4.720385 3.515218 0.000000 36 H 7.805762 8.861654 8.518180 5.285757 5.201912 37 H 9.093321 8.518468 9.255051 5.684163 6.805454 38 H 11.009726 9.277509 10.904862 7.065714 8.938845 39 H 9.467710 7.466149 9.520595 5.037315 8.088518 40 H 7.143587 6.519800 7.581176 2.783088 5.628318 41 H 3.371841 5.124942 4.127937 3.185733 4.516326 42 H 3.388286 7.773985 4.646093 6.937071 6.028475 43 H 2.134547 7.863810 3.942486 6.556776 4.534105 44 H 2.799664 5.165072 2.694395 3.631115 2.580063 45 H 4.099122 4.604424 3.798663 2.526060 3.094562 46 H 4.288509 7.319736 6.177136 2.624150 3.062930 47 H 4.442088 8.545831 6.759363 3.894072 2.514815 48 H 3.111736 7.776610 5.647099 3.725567 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304690 0.000000 38 H 4.709134 2.464194 0.000000 39 H 6.294402 4.960129 4.302277 0.000000 40 H 4.753684 4.298182 4.959721 2.479203 0.000000 41 H 8.257325 8.866682 10.172204 7.450008 5.536398 42 H 11.070712 12.231016 13.937787 11.671711 9.566004 43 H 9.655817 11.097100 13.091944 11.581352 9.260934 44 H 5.955801 7.009187 8.973087 8.261348 6.070383 45 H 4.829084 5.474650 7.277617 6.600956 4.538235 46 H 5.804380 6.861036 8.438297 6.353461 4.009308 47 H 5.388489 6.968869 8.867530 7.527560 5.133078 48 H 6.710693 8.105465 9.918242 8.070906 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966492 4.506683 0.000000 45 H 4.552400 7.169197 6.066694 1.778073 0.000000 46 H 3.522732 6.479671 6.126817 4.755438 4.377615 47 H 4.896006 6.910712 6.020185 4.915419 4.848545 48 H 3.518287 5.183655 4.622077 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927617895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000031 -0.000005 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 4.77D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2356 2240. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000220 -0.000003014 -0.000001386 2 9 -0.000000802 -0.000001380 -0.000000211 3 9 0.000001213 0.000002875 0.000000765 4 8 0.000000550 0.000000623 0.000000209 5 7 -0.000001611 0.000001037 0.000000772 6 7 -0.000001790 0.000000849 0.000001019 7 7 -0.000002921 0.000002020 0.000001640 8 7 0.000000494 -0.000000965 -0.000000363 9 7 0.000001196 0.000001336 0.000000097 10 6 -0.000002986 0.000002562 0.000001881 11 6 -0.000002614 0.000001395 0.000001311 12 6 -0.000001861 -0.000000742 0.000000235 13 6 -0.000000281 0.000000399 -0.000000095 14 6 0.000000644 -0.000001161 -0.000000586 15 6 0.000001937 -0.000000703 -0.000000768 16 6 0.000000321 -0.000001450 -0.000000937 17 6 0.000000152 -0.000002608 -0.000001138 18 6 0.000000470 -0.000001594 -0.000000564 19 6 0.000001511 0.000000499 0.000000326 20 6 0.000000726 -0.000000961 -0.000000519 21 6 0.000000177 -0.000001391 -0.000000903 22 6 0.000000478 -0.000000853 -0.000000419 23 6 0.000000681 0.000000378 -0.000000361 24 6 0.000001394 0.000000616 -0.000000093 25 6 0.000000943 0.000000248 -0.000000230 26 6 -0.000000222 0.000000399 0.000000173 27 6 0.000000693 0.000001469 0.000000282 28 6 0.000000247 0.000001864 0.000001024 29 6 0.000000202 0.000001193 0.000000260 30 6 -0.000000330 0.000000095 0.000000157 31 6 -0.000000648 -0.000000286 0.000000294 32 1 -0.000002824 0.000002943 0.000001947 33 1 -0.000002557 0.000000797 0.000001058 34 1 0.000000500 0.000000557 0.000000100 35 1 0.000000105 -0.000001655 -0.000000807 36 1 0.000000105 -0.000003275 -0.000001381 37 1 -0.000000232 -0.000002211 -0.000000874 38 1 0.000000136 -0.000001256 -0.000000511 39 1 0.000001813 0.000001508 0.000000174 40 1 0.000001483 0.000000521 -0.000000212 41 1 0.000000839 0.000002054 0.000000560 42 1 0.000000101 0.000001514 0.000000619 43 1 -0.000000819 -0.000000451 0.000000041 44 1 -0.000001925 -0.000000816 0.000000045 45 1 -0.000001379 -0.000000503 0.000000226 46 1 0.000002277 -0.000000208 -0.000000736 47 1 0.000002246 -0.000001643 -0.000001315 48 1 0.000001949 -0.000000624 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000138 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 75 79 DE= -1.82D-11 DEPred=-2.22D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00252 0.00373 0.00401 0.00710 Eigenvalues --- 0.00740 0.00993 0.01222 0.01406 0.01674 Eigenvalues --- 0.01762 0.01827 0.01934 0.02097 0.02110 Eigenvalues --- 0.02151 0.02157 0.02193 0.02196 0.02205 Eigenvalues --- 0.02211 0.02213 0.02226 0.02235 0.02246 Eigenvalues --- 0.02265 0.02269 0.02287 0.02297 0.02426 Eigenvalues --- 0.02492 0.02888 0.03258 0.03722 0.04455 Eigenvalues --- 0.04898 0.05065 0.05234 0.05465 0.05570 Eigenvalues --- 0.05663 0.05938 0.06732 0.07031 0.07279 Eigenvalues --- 0.07913 0.08519 0.08776 0.09476 0.12901 Eigenvalues --- 0.13771 0.15573 0.15905 0.15971 0.15991 Eigenvalues --- 0.15995 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16040 0.16065 0.16417 0.17370 0.17963 Eigenvalues --- 0.18867 0.19858 0.21840 0.22011 0.22387 Eigenvalues --- 0.22840 0.23059 0.23188 0.23674 0.24062 Eigenvalues --- 0.24475 0.24692 0.24873 0.24926 0.25144 Eigenvalues --- 0.25183 0.25235 0.25924 0.26796 0.27671 Eigenvalues --- 0.28816 0.29412 0.30241 0.30653 0.31312 Eigenvalues --- 0.33278 0.34111 0.34487 0.34559 0.34625 Eigenvalues --- 0.34711 0.34902 0.35136 0.35432 0.35492 Eigenvalues --- 0.35501 0.35505 0.35554 0.35568 0.35606 Eigenvalues --- 0.35766 0.35893 0.36119 0.36654 0.38311 Eigenvalues --- 0.39211 0.39634 0.40590 0.42547 0.42911 Eigenvalues --- 0.43047 0.43991 0.45597 0.45846 0.46397 Eigenvalues --- 0.46941 0.46983 0.47359 0.47671 0.48013 Eigenvalues --- 0.48500 0.49453 0.50094 0.50726 0.52470 Eigenvalues --- 0.53135 0.53810 0.54609 0.56784 0.60175 Eigenvalues --- 0.64878 0.68349 1.30422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.30272253D-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= 1.38613767D-03 Quartic linear search produced a step of -0.29666. Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 -0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 -0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 -0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 -0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 -0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 -0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 -0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 -0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23695 -0.00000 -0.00000 0.00001 0.00001 1.23696 D6 -0.88286 0.00000 -0.00000 0.00001 0.00001 -0.88285 D7 -2.98105 -0.00000 -0.00000 0.00001 0.00001 -2.98104 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D9 3.08471 0.00000 0.00000 0.00000 0.00000 3.08471 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07920 -0.00000 -0.00000 0.00000 -0.00000 -3.07920 D13 0.07110 -0.00000 -0.00000 0.00000 -0.00000 0.07110 D14 -1.57203 0.00000 0.00000 -0.00001 -0.00000 -1.57203 D15 2.57297 0.00000 0.00000 -0.00001 -0.00000 2.57296 D16 0.52033 0.00000 0.00000 -0.00001 -0.00000 0.52032 D17 1.49283 0.00000 0.00001 -0.00001 -0.00000 1.49283 D18 -0.64536 0.00000 0.00001 -0.00001 -0.00000 -0.64536 D19 -2.69800 0.00000 0.00001 -0.00001 -0.00000 -2.69800 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 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 -0.00000 -0.00000 -0.00000 -0.00000 -3.13578 D24 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D25 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D26 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12764 -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 0.000015 0.000004 NO Predicted change in Energy=-3.272031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947517 6.664937 2 9 0 -2.011513 10.803132 2.889723 3 9 0 2.350435 9.529454 -0.057389 4 8 0 1.107022 8.410690 4.442222 5 7 0 1.134163 11.170701 5.057510 6 7 0 2.182692 10.901435 5.860945 7 7 0 2.701757 12.555584 4.412717 8 7 0 -0.483068 7.355944 6.490665 9 7 0 3.712695 4.224971 12.039348 10 6 0 3.095477 11.756031 5.439349 11 6 0 1.462234 12.152967 4.199056 12 6 0 -0.086760 10.392953 5.137915 13 6 0 -0.044998 9.172815 4.182695 14 6 0 -1.330248 8.307956 4.366115 15 6 0 -1.303576 7.079372 3.446964 16 6 0 -1.463252 7.860845 5.798747 17 6 0 -2.194693 7.255986 8.035836 18 6 0 -0.875998 7.013162 7.769673 19 6 0 2.938087 4.698271 11.320485 20 6 0 0.107478 6.424452 8.696818 21 6 0 -0.143002 6.371989 10.074293 22 6 0 0.779594 5.803789 10.938395 23 6 0 1.975773 5.285757 10.427661 24 6 0 2.242422 5.340267 9.055327 25 6 0 1.310193 5.907557 8.199279 26 6 0 0.061076 9.664467 2.744103 27 6 0 1.175290 9.353169 1.965815 28 6 0 1.265839 9.842484 0.671811 29 6 0 0.286639 10.641002 0.103417 30 6 0 -0.829853 10.957603 0.870872 31 6 0 -0.920234 10.467496 2.162841 32 1 0 4.075891 11.808807 5.891007 33 1 0 0.774599 12.537100 3.457925 34 1 0 0.973769 7.975264 5.303787 35 1 0 -2.195504 8.928244 4.118763 36 1 0 -2.751203 7.051503 8.938399 37 1 0 -1.057107 6.792520 10.479342 38 1 0 0.584379 5.766307 12.004027 39 1 0 3.171424 4.937532 8.667875 40 1 0 1.505843 5.947269 7.134017 41 1 0 1.965606 8.736366 2.373620 42 1 0 0.400004 11.002626 -0.911422 43 1 0 -1.629129 11.578411 0.483667 44 1 0 -0.935023 11.038181 4.903677 45 1 0 -0.171328 10.052929 6.171587 46 1 0 -0.415640 6.478946 3.655551 47 1 0 -2.191436 6.465183 3.611203 48 1 0 -1.283127 7.386005 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828270 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660520 4.226025 4.800438 0.000000 5 N 5.455259 3.837927 5.507740 2.827892 0.000000 6 N 5.987542 5.140932 6.077594 3.061642 1.348120 7 N 7.641778 5.254095 5.409505 4.441193 2.188838 8 N 2.555508 5.214023 7.458545 2.799463 4.384260 9 N 9.343830 12.639399 13.278718 9.056826 10.180277 10 C 7.260340 5.787051 5.977195 4.017402 2.082106 11 C 6.584032 3.950104 5.078291 3.766954 1.345147 12 C 4.072465 2.987857 5.803166 2.416293 1.449831 13 C 4.022174 2.863021 4.882991 1.405468 2.479368 14 C 2.842627 2.978214 5.882760 2.440621 3.840137 15 C 3.723287 3.831198 5.624516 2.928127 5.027464 16 C 1.734122 4.173735 7.184900 2.957837 4.272135 17 C 1.716959 6.252862 9.556523 5.014850 5.939419 18 C 2.539534 6.282291 8.832015 4.117934 5.355530 19 C 8.188718 11.525867 12.375043 8.027787 9.185387 20 C 3.984518 7.575309 9.555523 4.800606 6.068403 21 C 4.696663 8.645485 10.901275 6.118749 7.058817 22 C 6.071686 9.877491 11.715604 7.007382 7.969584 23 C 6.755368 10.156791 11.317492 6.807747 8.011204 24 C 6.293538 9.271113 10.030083 5.656623 7.155749 25 C 4.977571 7.949325 9.075946 4.519118 6.132077 26 C 5.240817 2.369259 3.620463 2.355752 2.961774 27 C 6.417432 3.621010 2.346358 2.650570 3.586599 28 C 7.575746 4.072224 1.343901 4.036242 4.584305 29 C 7.801849 3.615424 2.349607 4.946973 5.053901 30 C 6.868938 2.344342 3.607701 4.795079 4.629331 31 C 5.549076 1.353477 4.062834 3.679102 3.618584 32 H 8.065678 6.861165 6.599702 4.739237 3.123406 33 H 6.731952 3.330453 4.887395 4.255185 2.134246 34 H 4.165575 4.768276 5.749167 0.974499 3.208924 35 H 2.834421 2.249355 6.202198 3.358447 4.122686 36 H 2.452825 7.156001 10.634433 6.078561 6.864776 37 H 4.417727 8.637026 11.407228 6.614284 7.305230 38 H 6.771099 10.732139 12.757663 8.027877 8.818380 39 H 7.120639 9.729088 9.893938 5.846429 7.485824 40 H 4.918537 7.346104 8.078472 3.670595 5.633318 41 H 6.582499 4.511691 2.585901 2.263260 3.717600 42 H 8.834309 4.505986 2.589167 5.989950 6.016260 43 H 7.291833 2.556634 4.508647 5.761175 5.359296 44 H 4.094766 2.295668 6.138621 3.359553 2.079124 45 H 3.531267 3.836628 6.740434 2.705888 2.048142 46 H 4.207420 4.672460 5.544609 2.582438 5.136140 47 H 3.481090 4.401217 6.593703 3.918598 5.940817 48 H 4.619246 3.528218 4.881594 3.307325 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480327 6.441835 0.000000 9 N 9.224356 11.339603 7.628584 0.000000 10 C 1.319565 1.359512 5.768190 10.032836 0.000000 11 C 2.201651 1.320671 5.661016 11.374879 2.088868 12 C 2.435517 3.602599 3.348196 10.005480 3.474979 13 C 3.281349 4.363565 2.969790 10.016407 4.256145 14 C 4.615344 5.856755 2.477449 10.048908 5.712100 15 C 5.708724 6.853048 3.164466 10.350828 6.722529 16 C 4.747838 6.427204 1.301705 8.885668 6.006966 17 C 6.097618 8.073906 2.308074 7.753218 7.414718 18 C 5.302593 7.401887 1.381215 6.860046 6.610433 19 C 8.297978 10.464725 6.488042 1.157927 9.188281 20 C 5.691402 7.916728 2.466481 5.385891 6.925674 21 C 6.608860 8.853414 3.731783 4.830893 7.807583 22 C 7.330428 9.584671 4.877069 3.508254 8.428048 23 C 7.241102 9.463455 5.082471 2.596093 8.246298 24 C 6.413598 8.592184 4.250734 3.508556 7.413840 25 C 5.582819 7.776294 2.869315 4.832106 6.708881 26 C 3.968129 4.256293 4.434196 11.372072 4.565805 27 C 4.310919 4.309628 5.216640 11.585030 4.639645 28 C 5.374859 4.839127 6.565106 12.913731 5.453316 29 C 6.067287 5.297971 7.223641 13.977473 6.132295 30 C 5.829186 5.250760 6.683882 13.809342 6.075910 31 C 4.846899 4.747723 5.348171 12.568951 5.340577 32 H 2.099626 2.152036 6.400913 9.769779 1.080737 33 H 3.229959 2.150793 6.133809 12.303037 3.150014 34 H 3.214716 4.975870 1.978537 8.181332 4.337536 35 H 5.108550 6.101408 3.321217 10.943640 6.142866 36 H 6.973953 8.972819 3.350899 7.706305 8.280072 37 H 6.979189 9.173108 4.068969 5.637104 8.202556 38 H 8.164655 10.402190 5.836398 3.487596 9.234576 39 H 6.665177 8.738517 4.893288 3.488201 7.544606 40 H 5.159709 7.246069 2.520721 5.647900 6.256241 41 H 4.110485 4.391613 4.985141 10.808853 4.449009 42 H 7.003797 6.004682 8.298735 14.987760 6.940136 43 H 6.625964 5.928649 7.431468 14.701766 6.849251 44 H 3.264232 3.971112 4.035054 10.905911 4.128824 45 H 2.521482 4.196608 2.733628 9.136813 3.756160 46 H 5.583323 6.871462 2.968425 9.613096 6.584641 47 H 6.623796 7.853582 3.464574 10.531426 7.699782 48 H 6.029649 6.830794 4.169464 11.308878 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339658 1.550137 0.000000 14 C 4.754994 2.547380 1.559965 0.000000 15 C 5.827238 3.914048 2.551043 1.534591 0.000000 16 C 5.435052 2.956856 2.518796 1.506663 2.483361 17 C 7.216260 4.762550 4.810625 3.914174 4.677930 18 C 6.680885 4.355690 4.268615 3.669747 4.344309 19 C 10.414672 8.933268 8.936912 8.922543 9.254927 20 C 7.408178 5.334089 5.287159 4.936560 5.475487 21 C 8.397315 6.367035 6.524198 6.143356 6.765265 22 C 9.284220 7.446916 7.594061 7.342830 7.879610 23 C 9.285355 7.636682 7.628391 7.536963 7.918417 24 C 8.402675 6.804473 6.607819 6.599990 6.859470 25 C 7.418223 5.607334 5.350831 5.237078 5.548823 26 C 3.205115 2.506567 1.523982 2.531171 3.006494 27 C 3.592850 3.568773 2.536965 3.623759 3.675423 28 C 4.221179 4.698789 3.806975 4.768891 4.683818 29 C 4.521318 5.054416 4.348111 5.121330 5.137440 30 C 4.214186 4.367914 3.843128 4.414492 4.679886 31 C 3.558530 3.090518 2.553830 3.112256 3.643529 32 H 3.132467 4.460881 5.181555 6.618730 7.568327 33 H 1.081515 2.856864 3.537717 4.810493 5.840010 34 H 4.348819 2.645270 1.931027 2.509663 3.071924 35 H 4.876918 2.762398 2.165312 1.092981 2.159902 36 H 8.138756 5.719110 5.868580 4.950109 5.679108 37 H 8.632697 6.514256 6.807197 6.304181 7.042540 38 H 10.123123 8.306610 8.554159 8.274266 8.860691 39 H 8.657608 7.268975 6.956999 7.080251 7.202154 40 H 6.864881 5.126882 4.638918 4.612759 4.771673 41 H 3.906247 3.820709 2.739666 3.875077 3.819063 42 H 5.344960 6.099436 5.431046 6.173120 6.106523 43 H 4.867315 5.044426 4.688195 5.085136 5.397079 44 H 2.736070 1.091209 2.188960 2.810569 4.234384 45 H 3.312032 1.091442 2.178589 2.765457 4.188985 46 H 6.001359 4.198215 2.769871 2.164876 1.091994 47 H 6.785703 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239791 2.812111 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608801 5.702125 0.000000 20 C 3.595723 2.535416 1.474245 4.227964 0.000000 21 C 4.715935 3.024267 2.501931 3.721214 1.401046 22 C 5.973091 4.402284 3.774171 2.455047 2.421081 23 C 6.315443 5.195711 4.263968 1.438166 2.789798 24 C 5.539914 4.939366 3.765107 2.455004 2.421152 25 C 4.155704 3.758882 2.487237 3.722142 1.400446 26 C 3.861020 6.236322 5.758809 10.319623 6.777511 27 C 4.886748 7.252594 6.585453 10.596480 7.417817 28 C 6.136799 8.537805 7.935501 11.943768 8.799174 29 C 6.574814 8.974331 8.560633 12.967993 9.573814 30 C 5.854490 8.179332 7.946962 12.750334 9.092495 31 C 4.506585 6.813965 6.585662 11.490563 7.752112 32 H 6.802722 8.040441 7.144845 9.018512 7.253424 33 H 5.688126 7.593690 7.199273 11.311400 8.078088 34 H 2.489407 4.245068 3.229221 7.127263 3.829900 35 H 2.120820 4.259097 4.328716 9.803633 5.703620 36 H 3.488735 1.079878 2.209929 6.601519 2.936598 37 H 4.818116 2.734890 2.724663 4.588570 2.160816 38 H 6.861878 5.068424 4.649419 2.673550 3.405616 39 H 6.185295 5.879618 4.636446 2.673580 3.405810 40 H 3.776274 4.027404 2.685768 4.597589 2.150692 41 H 4.924947 7.180550 6.337313 9.863991 6.984298 42 H 7.639953 10.041075 9.638745 13.993080 10.647230 43 H 6.488289 8.720005 8.631025 13.624699 9.850631 44 H 3.342998 5.069732 4.941477 9.816866 6.063102 45 H 2.571636 3.923305 3.505799 8.053072 4.429488 46 H 2.756887 4.791213 4.174125 8.553918 5.068629 47 H 2.695083 4.494748 4.395853 9.426930 5.581231 48 H 3.437677 5.711755 5.399180 10.229330 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791963 2.407348 1.386972 0.000000 26 C 8.038267 9.086667 9.048549 7.955409 6.740445 27 C 8.739151 9.657219 9.422710 8.216042 7.123659 28 C 10.121059 11.043108 10.790940 9.565930 8.494020 29 C 10.854834 11.875958 11.752525 10.585820 9.433776 30 C 10.305463 11.423972 11.461832 10.391278 9.153595 31 C 8.942502 10.082159 10.175683 9.154083 7.887105 32 H 8.053442 8.508933 8.218388 7.430784 6.913896 33 H 9.089934 10.064538 10.129265 9.234708 8.168116 34 H 5.155133 6.041673 5.872950 4.756758 3.573858 35 H 6.798201 8.069746 8.394609 7.545756 6.169689 36 H 2.924843 4.245386 5.261185 5.279990 4.283672 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875706 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326877 9.130279 8.762100 7.500356 6.509226 42 H 11.934135 12.945661 12.796111 11.610035 10.478217 43 H 11.013424 12.183987 12.307552 11.286130 10.016430 44 H 7.009701 8.170470 8.489848 7.732954 6.498098 45 H 5.364815 6.456152 6.741672 6.029207 4.846704 46 H 6.425420 7.411089 7.280388 6.125314 4.893919 47 H 6.780582 7.934242 8.075938 7.110768 5.798515 48 H 7.825692 8.926537 8.915954 7.805384 6.523555 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533529 5.463587 6.245225 7.015583 7.070547 33 H 3.044778 3.538977 3.907007 3.884072 3.429565 34 H 3.199750 3.616807 5.002701 5.884060 5.638983 35 H 2.742967 4.022189 4.969729 5.021711 4.065968 36 H 7.287373 8.326581 9.605347 10.008491 9.167017 37 H 8.326604 9.166279 10.530243 11.147927 10.474839 38 H 10.060600 10.676163 12.062285 12.863740 12.365142 39 H 8.192024 8.270431 9.572192 10.686510 10.632250 40 H 5.930958 6.198366 7.549200 8.540898 8.353796 41 H 2.150782 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990454 4.917537 4.969176 4.034981 45 H 3.457247 4.471192 5.688345 6.113775 5.417533 46 H 3.347467 3.694242 4.800360 5.516662 5.290026 47 H 4.007629 4.731027 5.656760 5.990232 5.435546 48 H 2.667867 3.178210 3.938778 4.281111 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376488 0.000000 33 H 2.972030 4.165193 0.000000 34 H 4.434412 4.966291 4.925162 0.000000 35 H 2.796649 7.125229 4.720388 3.515216 0.000000 36 H 7.805745 8.861589 8.518136 5.285750 5.201908 37 H 9.093315 8.518428 9.255033 5.684163 6.805456 38 H 11.009722 9.277471 10.904846 7.065715 8.938846 39 H 9.467716 7.466156 9.520598 5.037320 8.088518 40 H 7.143592 6.519805 7.581177 2.783094 5.628316 41 H 3.371841 5.124960 4.127929 3.185734 4.516324 42 H 3.388286 7.774003 4.646087 6.937071 6.028473 43 H 2.134547 7.863820 3.942487 6.556776 4.534103 44 H 2.799658 5.165070 2.694395 3.631120 2.580065 45 H 4.099118 4.604422 3.798663 2.526067 3.094558 46 H 4.288511 7.319736 6.177131 2.624139 3.062930 47 H 4.442097 8.545830 6.759366 3.894060 2.514817 48 H 3.111744 7.776621 5.647104 3.725562 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304677 0.000000 38 H 4.709130 2.464194 0.000000 39 H 6.294408 4.960128 4.302276 0.000000 40 H 4.753690 4.298181 4.959721 2.479203 0.000000 41 H 8.257323 8.866683 10.172206 7.450019 5.536410 42 H 11.070703 12.231012 13.937785 11.671721 9.566013 43 H 9.655799 11.097094 13.091939 11.581358 9.260938 44 H 5.955761 7.009178 8.973082 8.261357 6.070390 45 H 4.829034 5.474635 7.277608 6.600965 4.538240 46 H 5.804410 6.861045 8.438302 6.353454 4.009303 47 H 5.388518 6.968872 8.867528 7.527543 5.133062 48 H 6.710710 8.105469 9.918244 8.070902 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966485 4.506676 0.000000 45 H 4.552403 7.169195 6.066689 1.778074 0.000000 46 H 3.522729 6.479675 6.126822 4.755439 4.377611 47 H 4.896007 6.910723 6.020198 4.915422 4.848538 48 H 3.518291 5.183665 4.622087 4.442299 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722497 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935541552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000015 0.000006 -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 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2864 2409. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000030 -0.000002892 -0.000001208 2 9 -0.000001015 -0.000001289 -0.000000285 3 9 0.000001119 0.000002865 0.000000847 4 8 0.000000458 0.000000628 0.000000200 5 7 -0.000001744 0.000000595 0.000000772 6 7 -0.000002263 0.000001351 0.000001096 7 7 -0.000002696 0.000002336 0.000001770 8 7 0.000000600 -0.000000610 -0.000000421 9 7 0.000001298 0.000001231 0.000000174 10 6 -0.000002642 0.000002239 0.000001507 11 6 -0.000002770 0.000001104 0.000001432 12 6 -0.000001480 -0.000000164 0.000000493 13 6 -0.000000152 0.000000091 0.000000135 14 6 0.000000484 -0.000001119 -0.000000714 15 6 0.000001776 -0.000000764 -0.000000829 16 6 0.000000722 -0.000001649 -0.000000589 17 6 -0.000000059 -0.000002804 -0.000001155 18 6 0.000000504 -0.000001403 -0.000001000 19 6 0.000001027 0.000000849 -0.000000143 20 6 0.000000597 -0.000000964 -0.000000565 21 6 0.000000226 -0.000001251 -0.000000453 22 6 0.000000363 -0.000000947 -0.000000453 23 6 0.000001015 0.000000168 -0.000000127 24 6 0.000001390 0.000000776 -0.000000070 25 6 0.000001290 -0.000000083 -0.000000380 26 6 -0.000000030 0.000000386 0.000000112 27 6 0.000000537 0.000001466 0.000000520 28 6 0.000000417 0.000001908 0.000000669 29 6 0.000000056 0.000001216 0.000000409 30 6 -0.000000394 0.000000107 0.000000223 31 6 -0.000000413 -0.000000320 -0.000000101 32 1 -0.000002804 0.000002945 0.000001995 33 1 -0.000002544 0.000000840 0.000000976 34 1 0.000000490 0.000000651 0.000000081 35 1 0.000000081 -0.000001791 -0.000000798 36 1 0.000000019 -0.000003373 -0.000001381 37 1 -0.000000264 -0.000002305 -0.000000853 38 1 0.000000019 -0.000001301 -0.000000550 39 1 0.000001856 0.000001581 0.000000109 40 1 0.000001547 0.000000589 -0.000000166 41 1 0.000000846 0.000002025 0.000000595 42 1 0.000000112 0.000001493 0.000000606 43 1 -0.000000824 -0.000000462 0.000000049 44 1 -0.000001904 -0.000001029 0.000000173 45 1 -0.000001427 -0.000000437 0.000000165 46 1 0.000002312 -0.000000233 -0.000000676 47 1 0.000002313 -0.000001605 -0.000001369 48 1 0.000001982 -0.000000645 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 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 0.000000341 RMS 0.000000071 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 75 80 DE= 2.64D-11 DEPred=-3.27D-12 R=-8.06D+00 Trust test=-8.06D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00100 0.00219 0.00282 0.00499 0.00623 Eigenvalues --- 0.00735 0.01018 0.01269 0.01509 0.01660 Eigenvalues --- 0.01753 0.01840 0.01940 0.02097 0.02113 Eigenvalues --- 0.02152 0.02157 0.02194 0.02204 0.02208 Eigenvalues --- 0.02211 0.02217 0.02226 0.02235 0.02252 Eigenvalues --- 0.02266 0.02270 0.02286 0.02322 0.02427 Eigenvalues --- 0.02494 0.02843 0.03153 0.03735 0.04451 Eigenvalues --- 0.04869 0.05086 0.05212 0.05483 0.05587 Eigenvalues --- 0.05667 0.05972 0.06734 0.07078 0.07897 Eigenvalues --- 0.08165 0.08508 0.08824 0.09541 0.13054 Eigenvalues --- 0.14434 0.15662 0.15938 0.15977 0.15991 Eigenvalues --- 0.15998 0.16002 0.16004 0.16012 0.16015 Eigenvalues --- 0.16037 0.16094 0.16452 0.17560 0.17968 Eigenvalues --- 0.19033 0.20307 0.22001 0.22039 0.22395 Eigenvalues --- 0.22893 0.23054 0.23456 0.23723 0.24215 Eigenvalues --- 0.24532 0.24704 0.24887 0.24971 0.25128 Eigenvalues --- 0.25204 0.25248 0.25914 0.26965 0.27890 Eigenvalues --- 0.28983 0.29556 0.30389 0.30809 0.31229 Eigenvalues --- 0.33304 0.34206 0.34441 0.34569 0.34599 Eigenvalues --- 0.34693 0.34963 0.35178 0.35430 0.35494 Eigenvalues --- 0.35503 0.35518 0.35554 0.35613 0.35614 Eigenvalues --- 0.35789 0.35918 0.36128 0.37117 0.38474 Eigenvalues --- 0.39478 0.39618 0.40388 0.42515 0.42680 Eigenvalues --- 0.43076 0.43988 0.45768 0.45843 0.46518 Eigenvalues --- 0.46965 0.47120 0.47368 0.47689 0.48095 Eigenvalues --- 0.48540 0.49435 0.50401 0.51940 0.52677 Eigenvalues --- 0.53230 0.53847 0.54535 0.56810 0.60169 Eigenvalues --- 0.64906 0.68234 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.87683977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.35880 -0.35880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 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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 0.000017 0.000004 NO Predicted change in Energy=-1.159831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947484 6.664929 2 9 0 -2.011511 10.803139 2.889726 3 9 0 2.350430 9.529447 -0.057390 4 8 0 1.107019 8.410689 4.442223 5 7 0 1.134174 11.170702 5.057503 6 7 0 2.182705 10.901434 5.860935 7 7 0 2.701771 12.555578 4.412702 8 7 0 -0.483066 7.355959 6.490674 9 7 0 3.712697 4.224982 12.039355 10 6 0 3.095491 11.756026 5.439334 11 6 0 1.462245 12.152965 4.199046 12 6 0 -0.086752 10.392959 5.137915 13 6 0 -0.044998 9.172819 4.182698 14 6 0 -1.330250 8.307966 4.366121 15 6 0 -1.303588 7.079384 3.446967 16 6 0 -1.463252 7.860849 5.798752 17 6 0 -2.194704 7.255950 8.035827 18 6 0 -0.876001 7.013154 7.769674 19 6 0 2.938089 4.698280 11.320491 20 6 0 0.107476 6.424451 8.696820 21 6 0 -0.143012 6.371971 10.074294 22 6 0 0.779585 5.803774 10.938396 23 6 0 1.975774 5.285763 10.427667 24 6 0 2.242432 5.340289 9.055335 25 6 0 1.310201 5.907576 8.199285 26 6 0 0.061075 9.664469 2.744105 27 6 0 1.175288 9.353168 1.965815 28 6 0 1.265835 9.842480 0.671811 29 6 0 0.286636 10.640998 0.103417 30 6 0 -0.829854 10.957603 0.870873 31 6 0 -0.920234 10.467499 2.162843 32 1 0 4.075907 11.808800 5.890989 33 1 0 0.774609 12.537098 3.457916 34 1 0 0.973770 7.975274 5.303794 35 1 0 -2.195505 8.928258 4.118775 36 1 0 -2.751219 7.051445 8.938382 37 1 0 -1.057126 6.792486 10.479340 38 1 0 0.584362 5.766279 12.004026 39 1 0 3.171442 4.937570 8.667885 40 1 0 1.505859 5.947299 7.134026 41 1 0 1.965603 8.736364 2.373620 42 1 0 0.400000 11.002620 -0.911423 43 1 0 -1.629130 11.578412 0.483668 44 1 0 -0.935014 11.038189 4.903679 45 1 0 -0.171316 10.052939 6.171588 46 1 0 -0.415656 6.478952 3.655552 47 1 0 -2.191452 6.465200 3.611205 48 1 0 -1.283137 7.386019 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828288 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660526 4.226025 4.800438 0.000000 5 N 5.455296 3.837928 5.507734 2.827893 0.000000 6 N 5.987579 5.140933 6.077586 3.061643 1.348119 7 N 7.641815 5.254096 5.409495 4.441195 2.188838 8 N 2.555508 5.214021 7.458545 2.799460 4.384256 9 N 9.343830 12.639399 13.278718 9.056827 10.180278 10 C 7.260377 5.787051 5.977186 4.017404 2.082106 11 C 6.584068 3.950105 5.078284 3.766955 1.345147 12 C 4.072499 2.987858 5.803164 2.416293 1.449831 13 C 4.022187 2.863021 4.882991 1.405468 2.479368 14 C 2.842626 2.978212 5.882761 2.440620 3.840136 15 C 3.723267 3.831191 5.624515 2.928128 5.027463 16 C 1.734123 4.173738 7.184900 2.957836 4.272142 17 C 1.716959 6.252877 9.556526 5.014857 5.939455 18 C 2.539534 6.282297 8.832017 4.117937 5.355546 19 C 8.188718 11.525868 12.375043 8.027787 9.185389 20 C 3.984518 7.575313 9.555524 4.800607 6.068413 21 C 4.696664 8.645493 10.901281 6.118756 7.058839 22 C 6.071686 9.877497 11.715610 7.007388 7.969601 23 C 6.755368 10.156792 11.317493 6.807748 8.011208 24 C 6.293538 9.271111 10.030078 5.656618 7.155739 25 C 4.977570 7.949322 9.075941 4.519112 6.132069 26 C 5.240828 2.369259 3.620463 2.355752 2.961771 27 C 6.417439 3.621010 2.346358 2.650570 3.586594 28 C 7.575751 4.072224 1.343901 4.036242 4.584300 29 C 7.801857 3.615424 2.349607 4.946973 5.053898 30 C 6.868949 2.344342 3.607701 4.795079 4.629329 31 C 5.549089 1.353477 4.062833 3.679102 3.618583 32 H 8.065715 6.861165 6.599692 4.739238 3.123406 33 H 6.731987 3.330453 4.887387 4.255186 2.134246 34 H 4.165581 4.768275 5.749169 0.974499 3.208917 35 H 2.834424 2.249354 6.202202 3.358447 4.122684 36 H 2.452825 7.156020 10.634437 6.078569 6.864822 37 H 4.417728 8.637038 11.407238 6.614295 7.305264 38 H 6.771100 10.732147 12.757672 8.027886 8.818405 39 H 7.120638 9.729081 9.893929 5.846420 7.485803 40 H 4.918536 7.346097 8.078462 3.670581 5.633296 41 H 6.582504 4.511691 2.585901 2.263260 3.717594 42 H 8.834315 4.505986 2.589167 5.989950 6.016257 43 H 7.291845 2.556634 4.508647 5.761175 5.359295 44 H 4.094804 2.295670 6.138620 3.359553 2.079124 45 H 3.531309 3.836631 6.740432 2.705888 2.048141 46 H 4.207397 4.672455 5.544609 2.582440 5.136142 47 H 3.481059 4.401207 6.593701 3.918600 5.940817 48 H 4.619229 3.528208 4.881591 3.307324 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480323 6.441831 0.000000 9 N 9.224357 11.339605 7.628584 0.000000 10 C 1.319565 1.359512 5.768186 10.032838 0.000000 11 C 2.201651 1.320671 5.661012 11.374880 2.088868 12 C 2.435517 3.602599 3.348192 10.005480 3.474979 13 C 3.281349 4.363565 2.969787 10.016408 4.256144 14 C 4.615344 5.856755 2.477451 10.048910 5.712100 15 C 5.708725 6.853046 3.164475 10.350838 6.722529 16 C 4.747844 6.427210 1.301705 8.885668 6.006973 17 C 6.097657 8.073944 2.308074 7.753217 7.414757 18 C 5.302612 7.401904 1.381215 6.860046 6.610451 19 C 8.297980 10.464728 6.488042 1.157927 9.188284 20 C 5.691415 7.916740 2.466481 5.385891 6.925687 21 C 6.608887 8.853440 3.731782 4.830892 7.807611 22 C 7.330450 9.584693 4.877068 3.508253 8.428072 23 C 7.241106 9.463461 5.082471 2.596093 8.246304 24 C 6.413586 8.592173 4.250735 3.508556 7.413828 25 C 5.582810 7.776286 2.869315 4.832106 6.708872 26 C 3.968126 4.256290 4.434195 11.372072 4.565802 27 C 4.310913 4.309621 5.216639 11.585031 4.639638 28 C 5.374852 4.839119 6.565105 12.913732 5.453308 29 C 6.067283 5.297965 7.223640 13.977474 6.132289 30 C 5.829184 5.250757 6.683881 13.809343 6.075907 31 C 4.846897 4.747721 5.348169 12.568952 5.340575 32 H 2.099626 2.152036 6.400910 9.769781 1.080737 33 H 3.229958 2.150793 6.133805 12.303037 3.150013 34 H 3.214707 4.975864 1.978536 8.181331 4.337529 35 H 5.108549 6.101406 3.321217 10.943640 6.142865 36 H 6.974003 8.972869 3.350899 7.706305 8.280124 37 H 6.979228 9.173148 4.068969 5.637103 8.202598 38 H 8.164685 10.402221 5.836398 3.487595 9.234610 39 H 6.665151 8.738491 4.893289 3.488201 7.544578 40 H 5.159683 7.246044 2.520723 5.647899 6.256214 41 H 4.110477 4.391605 4.985141 10.808854 4.449001 42 H 7.003792 6.004676 8.298734 14.987761 6.940130 43 H 6.625963 5.928648 7.431467 14.701767 6.849249 44 H 3.264232 3.971113 4.035050 10.905910 4.128824 45 H 2.521481 4.196608 2.733624 9.136811 3.756159 46 H 5.583327 6.871464 2.968434 9.613107 6.584644 47 H 6.623798 7.853581 3.464589 10.531441 7.699783 48 H 6.029645 6.830787 4.169472 11.308886 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339658 1.550137 0.000000 14 C 4.754993 2.547380 1.559964 0.000000 15 C 5.827236 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956862 2.518798 1.506663 2.483360 17 C 7.216296 4.762581 4.810637 3.914174 4.677916 18 C 6.680901 4.355703 4.268620 3.669748 4.344308 19 C 10.414673 8.933268 8.936912 8.922545 9.254937 20 C 7.408188 5.334097 5.287162 4.936562 5.475491 21 C 8.397337 6.367051 6.524205 6.143357 6.765266 22 C 9.284239 7.446928 7.594068 7.342832 7.879613 23 C 9.285359 7.636683 7.628392 7.536965 7.918425 24 C 8.402665 6.804465 6.607815 6.599992 6.859483 25 C 7.418215 5.607328 5.350827 5.237079 5.548833 26 C 3.205112 2.506567 1.523982 2.531170 3.006490 27 C 3.592844 3.568771 2.536965 3.623760 3.675422 28 C 4.221173 4.698788 3.806975 4.768891 4.683815 29 C 4.521314 5.054416 4.348111 5.121329 5.137435 30 C 4.214183 4.367914 3.843128 4.414491 4.679879 31 C 3.558528 3.090518 2.553830 3.112255 3.643522 32 H 3.132467 4.460881 5.181555 6.618731 7.568327 33 H 1.081515 2.856865 3.537716 4.810491 5.840005 34 H 4.348814 2.645265 1.931026 2.509666 3.071935 35 H 4.876916 2.762397 2.165312 1.092981 2.159902 36 H 8.138802 5.719148 5.868594 4.950108 5.679090 37 H 8.632732 6.514280 6.807209 6.304183 7.042537 38 H 10.123149 8.306626 8.554168 8.274268 8.860692 39 H 8.657587 7.268960 6.956991 7.080253 7.202170 40 H 6.864859 5.126866 4.638908 4.612760 4.771688 41 H 3.906240 3.820706 2.739667 3.875079 3.819066 42 H 5.344956 6.099435 5.431046 6.173119 6.106518 43 H 4.867314 5.044427 4.688195 5.085134 5.397071 44 H 2.736071 1.091209 2.188960 2.810568 4.234382 45 H 3.312032 1.091442 2.178589 2.765460 4.188989 46 H 6.001360 4.198217 2.769872 2.164876 1.091994 47 H 6.785700 4.710402 3.502152 2.169644 1.092016 48 H 5.788074 4.239788 2.812108 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608801 5.702125 0.000000 20 C 3.595723 2.535416 1.474245 4.227964 0.000000 21 C 4.715935 3.024269 2.501931 3.721214 1.401046 22 C 5.973091 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195711 4.263968 1.438166 2.789799 24 C 5.539914 4.939365 3.765107 2.455004 2.421152 25 C 4.155704 3.758881 2.487237 3.722142 1.400446 26 C 3.861022 6.236331 5.758813 10.319624 6.777514 27 C 4.886749 7.252600 6.585456 10.596481 7.417819 28 C 6.136800 8.537810 7.935503 11.943769 8.799176 29 C 6.574815 8.974338 8.560636 12.967994 9.573816 30 C 5.854492 8.179341 7.946966 12.750335 9.092497 31 C 4.506587 6.813976 6.585667 11.490564 7.752115 32 H 6.802728 8.040481 7.144863 9.018516 7.253437 33 H 5.688132 7.593722 7.199287 11.311401 8.078097 34 H 2.489408 4.245075 3.229225 7.127263 3.829901 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079878 2.209929 6.601519 2.936599 37 H 4.818116 2.734893 2.724663 4.588570 2.160816 38 H 6.861878 5.068425 4.649419 2.673550 3.405616 39 H 6.185295 5.879617 4.636446 2.673580 3.405810 40 H 3.776274 4.027403 2.685769 4.597589 2.150692 41 H 4.924947 7.180555 6.337315 9.863992 6.984300 42 H 7.639954 10.041082 9.638748 13.993081 10.647232 43 H 6.488290 8.720015 8.631029 13.624700 9.850634 44 H 3.343004 5.069764 4.941489 9.816865 6.063109 45 H 2.571646 3.923345 3.505816 8.053072 4.429497 46 H 2.756884 4.791195 4.174122 8.553928 5.068631 47 H 2.695083 4.494727 4.395853 9.426944 5.581237 48 H 3.437676 5.711743 5.399179 10.229338 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429127 1.399062 0.000000 25 C 2.417261 2.791963 2.407348 1.386972 0.000000 26 C 8.038274 9.086673 9.048550 7.955405 6.740441 27 C 8.739157 9.657224 9.422711 8.216038 7.123654 28 C 10.121065 11.043114 10.790941 9.565926 8.494016 29 C 10.854841 11.875964 11.752526 10.585816 9.433772 30 C 10.305470 11.423978 11.461833 10.391274 9.153591 31 C 8.942509 10.082165 10.175685 9.154080 7.887101 32 H 8.053473 8.508960 8.218395 7.430770 6.913885 33 H 9.089954 10.064555 10.129269 9.234699 8.168109 34 H 5.155138 6.041677 5.872951 4.756754 3.573853 35 H 6.798201 8.069746 8.394609 7.545756 6.169689 36 H 2.924846 4.245388 5.261185 5.279989 4.283671 37 H 1.084666 2.135835 3.386941 3.876048 3.403815 38 H 2.149373 1.084013 2.156810 3.409610 3.875934 39 H 3.875706 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875733 3.392126 2.145328 1.083807 41 H 8.326883 9.130285 8.762101 7.500351 6.509221 42 H 11.934142 12.945667 12.796112 11.610031 10.478213 43 H 11.013432 12.183993 12.307554 11.286126 10.016426 44 H 7.009715 8.170481 8.489849 7.732947 6.498092 45 H 5.364833 6.456165 6.741674 6.029199 4.846698 46 H 6.425420 7.411092 7.280396 6.125328 4.893931 47 H 6.780583 7.934246 8.075951 7.110788 5.798533 48 H 7.825692 8.926540 8.915961 7.805394 6.523564 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533526 5.463580 6.245217 7.015577 7.070543 33 H 3.044775 3.538971 3.907000 3.884067 3.429562 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742969 4.022192 4.969732 5.021713 4.065970 36 H 7.287384 8.326589 9.605353 10.008500 9.167029 37 H 8.326615 9.166290 10.530254 11.147939 10.474850 38 H 10.060609 10.676172 12.062294 12.863749 12.365151 39 H 8.192016 8.270422 9.572183 10.686502 10.632242 40 H 5.930949 6.198356 7.549190 8.540889 8.353788 41 H 2.150783 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917536 4.969176 4.034981 45 H 3.457247 4.471191 5.688343 6.113775 5.417534 46 H 3.347466 3.694243 4.800359 5.516658 5.290020 47 H 4.007625 4.731026 5.656757 5.990225 5.435536 48 H 2.667860 3.178207 3.938773 4.281102 3.911039 31 32 33 34 35 31 C 0.000000 32 H 6.376486 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966284 4.925157 0.000000 35 H 2.796650 7.125228 4.720386 3.515218 0.000000 36 H 7.805759 8.861642 8.518179 5.285758 5.201910 37 H 9.093326 8.518474 9.255064 5.684171 6.805455 38 H 11.009731 9.277509 10.904870 7.065720 8.938846 39 H 9.467708 7.466125 9.520579 5.037312 8.088518 40 H 7.143583 6.519776 7.581158 2.783082 5.628317 41 H 3.371841 5.124951 4.127923 3.185736 4.516327 42 H 3.388286 7.773997 4.646082 6.937072 6.028476 43 H 2.134547 7.863818 3.942485 6.556776 4.534104 44 H 2.799658 5.165070 2.694396 3.631115 2.580062 45 H 4.099119 4.604420 3.798663 2.526060 3.094559 46 H 4.288506 7.319740 6.177129 2.624154 3.062930 47 H 4.442088 8.545833 6.759361 3.894074 2.514816 48 H 3.111734 7.776616 5.647094 3.725570 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304683 0.000000 38 H 4.709133 2.464194 0.000000 39 H 6.294406 4.960128 4.302276 0.000000 40 H 4.753688 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866693 10.172215 7.450010 5.536398 42 H 11.070711 12.231023 13.937794 11.671713 9.566004 43 H 9.655813 11.097105 13.091948 11.581351 9.260931 44 H 5.955801 7.009201 8.973097 8.261342 6.070376 45 H 4.829080 5.474663 7.277626 6.600949 4.538224 46 H 5.804386 6.861040 8.438303 6.353472 4.009321 47 H 5.388491 6.968866 8.867529 7.527569 5.133088 48 H 6.710694 8.105466 9.918245 8.070915 5.680742 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966485 4.506677 0.000000 45 H 4.552401 7.169194 6.066690 1.778074 0.000000 46 H 3.522734 6.479671 6.126815 4.755439 4.377616 47 H 4.896009 6.910714 6.020186 4.915420 4.848544 48 H 3.518292 5.183657 4.622075 4.442294 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928807930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000011 -0.000007 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 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3522 3380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000210 -0.000002888 -0.000001243 2 9 -0.000000966 -0.000001335 -0.000000325 3 9 0.000001070 0.000002899 0.000000889 4 8 0.000000553 0.000000793 0.000000252 5 7 -0.000001974 0.000000713 0.000000690 6 7 -0.000001868 0.000001395 0.000001358 7 7 -0.000003061 0.000002146 0.000001887 8 7 0.000000751 -0.000000934 -0.000000664 9 7 0.000001361 0.000001215 0.000000224 10 6 -0.000002531 0.000002220 0.000001542 11 6 -0.000002573 0.000001384 0.000001081 12 6 -0.000001516 -0.000000357 0.000000306 13 6 -0.000000234 -0.000000017 0.000000189 14 6 0.000000578 -0.000000910 -0.000000540 15 6 0.000001753 -0.000000922 -0.000000845 16 6 0.000000123 -0.000001536 -0.000000902 17 6 0.000000089 -0.000002606 -0.000001096 18 6 0.000000351 -0.000001522 -0.000000631 19 6 0.000000964 0.000000857 -0.000000183 20 6 0.000000545 -0.000000917 -0.000000493 21 6 0.000000149 -0.000001311 -0.000000517 22 6 0.000000328 -0.000000855 -0.000000412 23 6 0.000001056 0.000000157 -0.000000096 24 6 0.000001359 0.000000694 -0.000000208 25 6 0.000001398 -0.000000038 -0.000000359 26 6 0.000000050 0.000000405 0.000000079 27 6 0.000000520 0.000001449 0.000000475 28 6 0.000000544 0.000001831 0.000000637 29 6 0.000000072 0.000001220 0.000000422 30 6 -0.000000430 0.000000119 0.000000190 31 6 -0.000000559 -0.000000222 0.000000025 32 1 -0.000002826 0.000002922 0.000002024 33 1 -0.000002561 0.000000830 0.000001068 34 1 0.000000487 0.000000542 -0.000000001 35 1 0.000000144 -0.000001837 -0.000000755 36 1 0.000000100 -0.000003293 -0.000001332 37 1 -0.000000247 -0.000002221 -0.000000858 38 1 0.000000023 -0.000001255 -0.000000515 39 1 0.000001855 0.000001541 0.000000096 40 1 0.000001534 0.000000555 -0.000000209 41 1 0.000000848 0.000002018 0.000000617 42 1 0.000000132 0.000001509 0.000000584 43 1 -0.000000838 -0.000000454 0.000000057 44 1 -0.000001859 -0.000000981 0.000000196 45 1 -0.000001526 -0.000000536 0.000000196 46 1 0.000002305 -0.000000217 -0.000000713 47 1 0.000002353 -0.000001589 -0.000001341 48 1 0.000001964 -0.000000659 -0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 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 0.000000452 RMS 0.000000105 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= -1.27D-11 DEPred=-1.16D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00117 0.00249 0.00357 0.00393 0.00610 Eigenvalues --- 0.00725 0.00976 0.01121 0.01368 0.01665 Eigenvalues --- 0.01772 0.01831 0.01933 0.02097 0.02107 Eigenvalues --- 0.02150 0.02157 0.02193 0.02204 0.02206 Eigenvalues --- 0.02213 0.02213 0.02223 0.02235 0.02248 Eigenvalues --- 0.02263 0.02270 0.02284 0.02293 0.02423 Eigenvalues --- 0.02492 0.02874 0.03176 0.03735 0.04469 Eigenvalues --- 0.04825 0.04973 0.05175 0.05494 0.05573 Eigenvalues --- 0.05664 0.05945 0.06728 0.06996 0.07803 Eigenvalues --- 0.07903 0.08529 0.08820 0.09448 0.13027 Eigenvalues --- 0.13913 0.15637 0.15718 0.15976 0.15984 Eigenvalues --- 0.15995 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16028 0.16064 0.16297 0.17407 0.17980 Eigenvalues --- 0.19094 0.20154 0.21908 0.22004 0.22403 Eigenvalues --- 0.22908 0.23044 0.23252 0.23669 0.24024 Eigenvalues --- 0.24611 0.24714 0.24844 0.24900 0.25159 Eigenvalues --- 0.25212 0.25242 0.25922 0.26695 0.27782 Eigenvalues --- 0.29063 0.29419 0.30364 0.30720 0.31294 Eigenvalues --- 0.33292 0.34095 0.34451 0.34576 0.34608 Eigenvalues --- 0.34698 0.34898 0.35156 0.35445 0.35496 Eigenvalues --- 0.35503 0.35508 0.35556 0.35598 0.35615 Eigenvalues --- 0.35784 0.35909 0.36120 0.36663 0.38526 Eigenvalues --- 0.39236 0.39478 0.40322 0.42454 0.42660 Eigenvalues --- 0.43055 0.44065 0.45681 0.45837 0.46469 Eigenvalues --- 0.46906 0.46973 0.47350 0.47614 0.48047 Eigenvalues --- 0.48602 0.49701 0.50292 0.50753 0.52499 Eigenvalues --- 0.53245 0.53781 0.54596 0.56918 0.60142 Eigenvalues --- 0.64316 0.68277 1.30387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.15756233D-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: 0.53110 0.46890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 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D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000042 0.000004 NO Predicted change in Energy=-6.443396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947495 6.664929 2 9 0 -2.011512 10.803128 2.889724 3 9 0 2.350445 9.529468 -0.057382 4 8 0 1.107028 8.410693 4.442225 5 7 0 1.134157 11.170712 5.057504 6 7 0 2.182701 10.901448 5.860920 7 7 0 2.701730 12.555618 4.412704 8 7 0 -0.483062 7.355947 6.490669 9 7 0 3.712682 4.224953 12.039353 10 6 0 3.095472 11.756057 5.439321 11 6 0 1.462206 12.152992 4.199056 12 6 0 -0.086758 10.392954 5.137919 13 6 0 -0.044993 9.172817 4.182699 14 6 0 -1.330241 8.307955 4.366116 15 6 0 -1.303562 7.079370 3.446966 16 6 0 -1.463247 7.860842 5.798748 17 6 0 -2.194696 7.255963 8.035829 18 6 0 -0.875997 7.013154 7.769673 19 6 0 2.938077 4.698256 11.320489 20 6 0 0.107476 6.424446 8.696820 21 6 0 -0.142981 6.372034 10.074301 22 6 0 0.779612 5.803831 10.938404 23 6 0 1.975766 5.285746 10.427665 24 6 0 2.242393 5.340205 9.055325 25 6 0 1.310166 5.907498 8.199275 26 6 0 0.061081 9.664470 2.744107 27 6 0 1.175298 9.353178 1.965820 28 6 0 1.265846 9.842493 0.671817 29 6 0 0.286644 10.641006 0.103421 30 6 0 -0.829850 10.957603 0.870875 31 6 0 -0.920231 10.467495 2.162844 32 1 0 4.075892 11.808838 5.890965 33 1 0 0.774557 12.537126 3.457939 34 1 0 0.973778 7.975272 5.303794 35 1 0 -2.195499 8.928239 4.118762 36 1 0 -2.751210 7.051464 8.938387 37 1 0 -1.057065 6.792610 10.479352 38 1 0 0.584415 5.766388 12.004040 39 1 0 3.171376 4.937428 8.667869 40 1 0 1.505799 5.947171 7.134009 41 1 0 1.965616 8.736377 2.373626 42 1 0 0.400009 11.002631 -0.911417 43 1 0 -1.629129 11.578408 0.483669 44 1 0 -0.935028 11.038174 4.903687 45 1 0 -0.171315 10.052931 6.171592 46 1 0 -0.415629 6.478943 3.655561 47 1 0 -2.191425 6.465182 3.611197 48 1 0 -1.283103 7.386002 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828274 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455276 3.837919 5.507730 2.827898 0.000000 6 N 5.987570 5.140924 6.077562 3.061638 1.348119 7 N 7.641794 5.254078 5.409497 4.441210 2.188838 8 N 2.555509 5.214021 7.458547 2.799464 4.384267 9 N 9.343828 12.639402 13.278726 9.056832 10.180304 10 C 7.260366 5.787037 5.977165 4.017408 2.082106 11 C 6.584042 3.950089 5.078298 3.766972 1.345147 12 C 4.072477 2.987858 5.803164 2.416293 1.449831 13 C 4.022179 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723281 3.831198 5.624517 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957837 4.272142 17 C 1.716959 6.252866 9.556526 5.014855 5.939441 18 C 2.539534 6.282292 8.832018 4.117937 5.355546 19 C 8.188716 11.525870 12.375050 8.027792 9.185412 20 C 3.984517 7.575310 9.555528 4.800610 6.068422 21 C 4.696666 8.645469 10.901264 6.118736 7.058799 22 C 6.071687 9.877479 11.715596 7.007372 7.969574 23 C 6.755366 10.156793 11.317498 6.807752 8.011228 24 C 6.293534 9.271131 10.030106 5.656646 7.155807 25 C 4.977566 7.949344 9.075969 4.519145 6.132139 26 C 5.240820 2.369259 3.620463 2.355752 2.961767 27 C 6.417435 3.621010 2.346358 2.650570 3.586591 28 C 7.575747 4.072224 1.343901 4.036242 4.584294 29 C 7.801851 3.615423 2.349607 4.946974 5.053890 30 C 6.868940 2.344342 3.607701 4.795080 4.629320 31 C 5.549078 1.353477 4.062833 3.679102 3.618574 32 H 8.065709 6.861150 6.599661 4.739239 3.123406 33 H 6.731953 3.330435 4.887424 4.255209 2.134246 34 H 4.165580 4.768276 5.749169 0.974498 3.208928 35 H 2.834423 2.249354 6.202198 3.358447 4.122685 36 H 2.452827 7.156008 10.634436 6.078567 6.864805 37 H 4.417732 8.636994 11.407203 6.614257 7.305182 38 H 6.771103 10.732117 12.757646 8.027859 8.818351 39 H 7.120634 9.729117 9.893975 5.846466 7.485908 40 H 4.918529 7.346138 8.078513 3.670648 5.633416 41 H 6.582502 4.511691 2.585901 2.263260 3.717594 42 H 8.834309 4.505986 2.589167 5.989951 6.016248 43 H 7.291834 2.556634 4.508647 5.761175 5.359284 44 H 4.094769 2.295672 6.138626 3.359553 2.079124 45 H 3.531291 3.836636 6.740430 2.705885 2.048142 46 H 4.207408 4.672464 5.544620 2.582438 5.136145 47 H 3.481082 4.401212 6.593701 3.918598 5.940818 48 H 4.619243 3.528221 4.881588 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480341 6.441849 0.000000 9 N 9.224394 11.339656 7.628583 0.000000 10 C 1.319565 1.359512 5.768206 10.032891 0.000000 11 C 2.201651 1.320671 5.661025 11.374915 2.088868 12 C 2.435517 3.602599 3.348194 10.005487 3.474979 13 C 3.281343 4.363569 2.969789 10.016411 4.256142 14 C 4.615345 5.856757 2.477449 10.048907 5.712102 15 C 5.708720 6.853051 3.164466 10.350823 6.722527 16 C 4.747851 6.427214 1.301705 8.885667 6.006979 17 C 6.097655 8.073932 2.308075 7.753215 7.414754 18 C 5.302622 7.401910 1.381215 6.860045 6.610464 19 C 8.298016 10.464774 6.488041 1.157927 9.188333 20 C 5.691435 7.916759 2.466481 5.385890 6.925712 21 C 6.608854 8.853404 3.731776 4.830893 7.807580 22 C 7.330429 9.584672 4.877064 3.508253 8.428055 23 C 7.241139 9.463500 5.082470 2.596093 8.246348 24 C 6.413673 8.592271 4.250739 3.508555 7.413932 25 C 5.582898 7.776379 2.869321 4.832105 6.708972 26 C 3.968111 4.256287 4.434196 11.372077 4.565790 27 C 4.310894 4.309624 5.216641 11.585036 4.639623 28 C 5.374830 4.839116 6.565107 12.913738 5.453288 29 C 6.067261 5.297952 7.223642 13.977480 6.132265 30 C 5.829165 5.250739 6.683882 13.809347 6.075885 31 C 4.846883 4.747707 5.348170 12.568956 5.340558 32 H 2.099626 2.152036 6.400933 9.769847 1.080737 33 H 3.229959 2.150793 6.133814 12.303067 3.150013 34 H 3.214714 4.975884 1.978540 8.181335 4.337543 35 H 5.108552 6.101404 3.321217 10.943640 6.142866 36 H 6.973999 8.972852 3.350899 7.706299 8.280117 37 H 6.979151 9.173060 4.068958 5.637105 8.202517 38 H 8.164636 10.402166 5.836392 3.487595 9.234559 39 H 6.665280 8.738639 4.893296 3.488200 7.544732 40 H 5.159827 7.246194 2.520735 5.647900 6.256372 41 H 4.110459 4.391617 4.985143 10.808860 4.448991 42 H 7.003770 6.004661 8.298735 14.987767 6.940104 43 H 6.625946 5.928624 7.431467 14.701771 6.849226 44 H 3.264235 3.971109 4.035045 10.905913 4.128824 45 H 2.521486 4.196608 2.733628 9.136815 3.756162 46 H 5.583321 6.871475 2.968421 9.613085 6.584646 47 H 6.623797 7.853584 3.464582 10.531425 7.699783 48 H 6.029634 6.830787 4.169463 11.308868 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754995 2.547381 1.559965 0.000000 15 C 5.827242 3.914048 2.551043 1.534591 0.000000 16 C 5.435057 2.956858 2.518797 1.506663 2.483360 17 C 7.216277 4.762562 4.810630 3.914175 4.677924 18 C 6.680900 4.355694 4.268617 3.669747 4.344306 19 C 10.414705 8.933274 8.936915 8.922542 9.254922 20 C 7.408199 5.334094 5.287161 4.936560 5.475484 21 C 8.397297 6.367010 6.524182 6.143350 6.765268 22 C 9.284212 7.446897 7.594050 7.342825 7.879611 23 C 9.285385 7.636687 7.628394 7.536962 7.918412 24 C 8.402744 6.804505 6.607839 6.599995 6.859460 25 C 7.418292 5.607371 5.350855 5.237084 5.548811 26 C 3.205116 2.506567 1.523982 2.531170 3.006493 27 C 3.592857 3.568772 2.536965 3.623760 3.675424 28 C 4.221182 4.698788 3.806975 4.768891 4.683819 29 C 4.521313 5.054416 4.348111 5.121329 5.137440 30 C 4.214174 4.367914 3.843129 4.414492 4.679886 31 C 3.558520 3.090519 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537728 4.810494 5.840017 34 H 4.348833 2.645267 1.931026 2.509666 3.071927 35 H 4.876914 2.762401 2.165313 1.092981 2.159902 36 H 8.138779 5.719127 5.868587 4.950109 5.679099 37 H 8.632644 6.514206 6.807166 6.304169 7.042546 38 H 10.123092 8.306576 8.554139 8.274258 8.860695 39 H 8.657708 7.269026 6.957032 7.080259 7.202140 40 H 6.864988 5.126948 4.638963 4.612770 4.771653 41 H 3.906260 3.820707 2.739667 3.875078 3.819065 42 H 5.344954 6.099436 5.431047 6.173119 6.106523 43 H 4.867299 5.044428 4.688195 5.085134 5.397078 44 H 2.736066 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188989 46 H 6.001373 4.198217 2.769874 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169643 1.092016 48 H 5.788079 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939359 3.765106 2.455004 2.421152 25 C 4.155707 3.758874 2.487237 3.722141 1.400446 26 C 3.861021 6.236326 5.758810 10.319628 6.777514 27 C 4.886749 7.252598 6.585455 10.596486 7.417821 28 C 6.136800 8.537808 7.935503 11.943774 8.799178 29 C 6.574814 8.974333 8.560634 12.967999 9.573817 30 C 5.854490 8.179334 7.946962 12.750338 9.092497 31 C 4.506585 6.813968 6.585663 11.490567 7.752114 32 H 6.802737 8.040484 7.144881 9.018577 7.253470 33 H 5.688127 7.593697 7.199281 11.311428 8.078102 34 H 2.489411 4.245074 3.229226 7.127266 3.829904 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601513 2.936595 37 H 4.818107 2.734905 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185299 5.879609 4.636445 2.673579 3.405810 40 H 3.776280 4.027391 2.685766 4.597589 2.150692 41 H 4.924949 7.180555 6.337316 9.863998 6.984303 42 H 7.639953 10.041077 9.638747 13.993086 10.647233 43 H 6.488288 8.720007 8.631025 13.624703 9.850633 44 H 3.342991 5.069734 4.941472 9.816866 6.063098 45 H 2.571644 3.923326 3.505807 8.053074 4.429493 46 H 2.756882 4.791199 4.174115 8.553907 5.068619 47 H 2.695086 4.494743 4.395855 9.426930 5.581233 48 H 3.437677 5.711751 5.399176 10.229321 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086656 9.048553 7.955430 6.740468 27 C 8.739138 9.657209 9.422716 8.216065 7.123683 28 C 10.121046 11.043098 10.790946 9.565952 8.494043 29 C 10.854821 11.875948 11.752530 10.585841 9.433798 30 C 10.305449 11.423960 11.461836 10.391297 9.153615 31 C 8.942487 10.082147 10.175687 9.154103 7.887125 32 H 8.053447 8.508949 8.218449 7.430888 6.913996 33 H 9.089911 10.064524 10.129289 9.234769 8.168177 34 H 5.155120 6.041663 5.872954 4.756779 3.573885 35 H 6.798195 8.069741 8.394609 7.545762 6.169696 36 H 2.924856 4.245393 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326865 9.130271 8.762106 7.500379 6.509251 42 H 11.934122 12.945651 12.796116 11.610056 10.478238 43 H 11.013409 12.183975 12.307555 11.286148 10.016449 44 H 7.009668 8.170444 8.489846 7.732979 6.498126 45 H 5.364787 6.456130 6.741674 6.029236 4.846741 46 H 6.425418 7.411085 7.280377 6.125297 4.893900 47 H 6.780598 7.934255 8.075939 7.110756 5.798501 48 H 7.825691 8.926535 8.915946 7.805372 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533510 5.463559 6.245188 7.015547 7.070517 33 H 3.044792 3.539003 3.907031 3.884086 3.429565 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287378 8.326586 9.605351 10.008496 9.167022 37 H 8.326575 9.166252 10.530216 11.147899 10.474809 38 H 10.060581 10.676145 12.062266 12.863720 12.365121 39 H 8.192058 8.270467 9.572228 10.686545 10.632282 40 H 5.931000 6.198410 7.549241 8.540936 8.353833 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694252 4.800370 5.516670 5.290033 47 H 4.007626 4.731026 5.656757 5.990227 5.435540 48 H 2.667862 3.178203 3.938773 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966296 4.925178 0.000000 35 H 2.796647 7.125229 4.720380 3.515219 0.000000 36 H 7.805750 8.861642 8.518147 5.285757 5.201911 37 H 9.093284 8.518397 9.254974 5.684137 6.805442 38 H 11.009701 9.277462 10.904811 7.065697 8.938838 39 H 9.467747 7.466298 9.520689 5.037353 8.088528 40 H 7.143629 6.519945 7.581274 2.783151 5.628329 41 H 3.371841 5.124934 4.127959 3.185735 4.516324 42 H 3.388286 7.773962 4.646100 6.937072 6.028471 43 H 2.134547 7.863791 3.942478 6.556776 4.534101 44 H 2.799663 5.165071 2.694388 3.631115 2.580062 45 H 4.099122 4.604425 3.798659 2.526059 3.094570 46 H 4.288517 7.319738 6.177150 2.624143 3.062930 47 H 4.442091 8.545833 6.759367 3.894068 2.514814 48 H 3.111743 7.776603 5.647108 3.725558 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959721 2.479204 0.000000 41 H 8.257328 8.866658 10.172189 7.450058 5.536456 42 H 11.070706 12.230984 13.937765 11.671756 9.566051 43 H 9.655803 11.097062 13.091917 11.581389 9.260973 44 H 5.955768 7.009119 8.973040 8.261399 6.070444 45 H 4.829060 5.474582 7.277570 6.601011 4.538306 46 H 5.804392 6.861046 8.438302 6.353432 4.009273 47 H 5.388510 6.968898 8.867549 7.527522 5.133030 48 H 6.710704 8.105470 9.918244 8.070887 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552398 7.169195 6.066693 1.778074 0.000000 46 H 3.522739 6.479684 6.126828 4.755437 4.377612 47 H 4.896008 6.910717 6.020189 4.915416 4.848547 48 H 3.518283 5.183662 4.622088 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926702678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000028 0.000013 -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 3.89D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2044 1008. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000036 -0.000002958 -0.000001215 2 9 -0.000000974 -0.000001327 -0.000000268 3 9 0.000001074 0.000002886 0.000000883 4 8 0.000000508 0.000000824 0.000000204 5 7 -0.000001923 0.000000699 0.000000829 6 7 -0.000002100 0.000001461 0.000001169 7 7 -0.000002846 0.000002133 0.000001795 8 7 0.000000577 -0.000000815 -0.000000582 9 7 0.000001298 0.000001256 0.000000171 10 6 -0.000002561 0.000002259 0.000001614 11 6 -0.000002666 0.000001198 0.000001233 12 6 -0.000001449 -0.000000257 0.000000301 13 6 -0.000000189 -0.000000013 0.000000021 14 6 0.000000559 -0.000000992 -0.000000613 15 6 0.000001813 -0.000000872 -0.000000847 16 6 0.000000509 -0.000001621 -0.000000770 17 6 0.000000113 -0.000002665 -0.000001127 18 6 0.000000455 -0.000001505 -0.000000737 19 6 0.000001039 0.000000813 -0.000000102 20 6 0.000000623 -0.000000924 -0.000000597 21 6 0.000000183 -0.000001437 -0.000000553 22 6 0.000000384 -0.000000919 -0.000000489 23 6 0.000001053 0.000000162 -0.000000172 24 6 0.000001390 0.000000725 0.000000029 25 6 0.000001232 0.000000153 -0.000000318 26 6 -0.000000028 0.000000409 0.000000151 27 6 0.000000506 0.000001467 0.000000483 28 6 0.000000487 0.000001864 0.000000645 29 6 0.000000097 0.000001184 0.000000440 30 6 -0.000000430 0.000000100 0.000000200 31 6 -0.000000478 -0.000000247 0.000000027 32 1 -0.000002813 0.000002935 0.000002002 33 1 -0.000002586 0.000000827 0.000001024 34 1 0.000000479 0.000000532 0.000000079 35 1 0.000000125 -0.000001748 -0.000000757 36 1 0.000000023 -0.000003284 -0.000001372 37 1 -0.000000291 -0.000002298 -0.000000862 38 1 0.000000015 -0.000001305 -0.000000546 39 1 0.000001845 0.000001602 0.000000114 40 1 0.000001553 0.000000590 -0.000000198 41 1 0.000000863 0.000002019 0.000000593 42 1 0.000000120 0.000001507 0.000000590 43 1 -0.000000813 -0.000000458 0.000000042 44 1 -0.000001866 -0.000000921 0.000000146 45 1 -0.000001488 -0.000000581 0.000000186 46 1 0.000002286 -0.000000207 -0.000000710 47 1 0.000002303 -0.000001620 -0.000001322 48 1 0.000001951 -0.000000628 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001251 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 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 75 82 DE= 3.46D-11 DEPred=-6.44D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00169 0.00250 0.00320 0.00536 0.00612 Eigenvalues --- 0.00733 0.01016 0.01270 0.01486 0.01658 Eigenvalues --- 0.01782 0.01865 0.01942 0.02094 0.02110 Eigenvalues --- 0.02151 0.02160 0.02191 0.02206 0.02207 Eigenvalues --- 0.02209 0.02214 0.02228 0.02235 0.02253 Eigenvalues --- 0.02265 0.02270 0.02286 0.02342 0.02427 Eigenvalues --- 0.02493 0.02815 0.03112 0.03734 0.04436 Eigenvalues --- 0.04910 0.05084 0.05204 0.05507 0.05583 Eigenvalues --- 0.05670 0.05959 0.06745 0.07056 0.07872 Eigenvalues --- 0.08451 0.08639 0.08847 0.09568 0.13113 Eigenvalues --- 0.14319 0.15644 0.15692 0.15971 0.15986 Eigenvalues --- 0.15996 0.16001 0.16005 0.16009 0.16013 Eigenvalues --- 0.16026 0.16087 0.16300 0.17519 0.18029 Eigenvalues --- 0.19155 0.20368 0.21969 0.22009 0.22271 Eigenvalues --- 0.22807 0.23059 0.23306 0.23628 0.24090 Eigenvalues --- 0.24432 0.24710 0.24866 0.24963 0.25068 Eigenvalues --- 0.25197 0.25257 0.25898 0.26719 0.27846 Eigenvalues --- 0.28715 0.29434 0.30428 0.30728 0.31285 Eigenvalues --- 0.33313 0.34229 0.34500 0.34581 0.34622 Eigenvalues --- 0.34718 0.34983 0.35166 0.35433 0.35494 Eigenvalues --- 0.35504 0.35523 0.35556 0.35613 0.35630 Eigenvalues --- 0.35790 0.35920 0.36127 0.37306 0.38682 Eigenvalues --- 0.39325 0.39614 0.40246 0.42437 0.42641 Eigenvalues --- 0.43053 0.43969 0.45749 0.45845 0.46447 Eigenvalues --- 0.46958 0.47078 0.47289 0.47657 0.48089 Eigenvalues --- 0.48680 0.49621 0.50426 0.52332 0.52834 Eigenvalues --- 0.53352 0.53813 0.54565 0.56765 0.60163 Eigenvalues --- 0.64605 0.68458 1.30567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.83142024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68838375D-03 Quartic linear search produced a step of -0.77677. Iteration 1 RMS(Cart)= 0.00003430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15267 0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 -0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 0.00000 -0.00000 0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 0.00000 2.08662 A61 2.09370 0.00000 -0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 0.00000 0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 0.00000 -0.00000 0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 -0.00000 0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 0.00001 0.00001 3.12096 D3 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 -0.00000 -0.00000 -0.00001 -3.11260 D5 1.23695 0.00000 -0.00000 0.00001 0.00001 1.23696 D6 -0.88286 -0.00000 -0.00000 0.00001 0.00001 -0.88285 D7 -2.98105 0.00000 -0.00000 0.00001 0.00001 -2.98104 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 -0.00000 -0.00000 0.00000 0.00000 3.08472 D10 -0.00745 0.00000 -0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 -0.00000 -0.00000 0.00000 0.00000 -3.14034 D12 -3.07920 0.00000 0.00000 -0.00001 -0.00000 -3.07921 D13 0.07110 -0.00000 0.00000 -0.00001 -0.00001 0.07109 D14 -1.57202 0.00000 -0.00001 -0.00001 -0.00001 -1.57204 D15 2.57298 0.00000 -0.00001 -0.00001 -0.00002 2.57296 D16 0.52034 -0.00000 -0.00001 -0.00001 -0.00002 0.52032 D17 1.49284 0.00000 -0.00001 0.00000 -0.00001 1.49283 D18 -0.64534 0.00000 -0.00001 0.00000 -0.00001 -0.64535 D19 -2.69798 -0.00000 -0.00001 0.00000 -0.00001 -2.69799 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 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13578 -0.00000 -0.00000 0.00000 0.00000 -3.13578 D24 0.00506 -0.00000 -0.00000 0.00000 -0.00000 0.00506 D25 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00001 -0.00001 -0.00001 -3.12766 D28 0.01258 0.00000 -0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D30 0.94803 0.00000 -0.00001 0.00000 -0.00001 0.94802 D31 3.07504 -0.00000 -0.00001 -0.00000 -0.00001 3.07503 D32 -1.09253 0.00000 -0.00001 0.00000 -0.00001 -1.09253 D33 3.06866 -0.00000 -0.00001 0.00000 -0.00001 3.06865 D34 -1.08752 -0.00000 -0.00001 0.00000 -0.00001 -1.08752 D35 1.02810 0.00000 -0.00001 0.00000 -0.00001 1.02809 D36 -1.10938 0.00000 -0.00001 0.00000 -0.00001 -1.10939 D37 1.01763 -0.00000 -0.00001 -0.00000 -0.00001 1.01762 D38 3.13325 0.00000 -0.00001 0.00000 -0.00001 3.13324 D39 -1.00986 0.00000 -0.00001 0.00000 -0.00000 -1.00986 D40 1.11321 0.00000 -0.00000 0.00001 0.00000 1.11321 D41 -3.10521 0.00000 -0.00000 0.00000 -0.00000 -3.10521 D42 -3.12551 0.00000 -0.00001 0.00001 0.00000 -3.12551 D43 -1.00245 -0.00000 -0.00000 0.00001 0.00000 -1.00245 D44 1.06232 0.00000 -0.00000 0.00000 -0.00000 1.06232 D45 1.05327 0.00000 -0.00000 0.00001 0.00000 1.05327 D46 -3.10685 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0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 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=-1.646148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947535 6.664945 2 9 0 -2.011514 10.803126 2.889719 3 9 0 2.350442 9.529457 -0.057385 4 8 0 1.107022 8.410687 4.442222 5 7 0 1.134162 11.170702 5.057504 6 7 0 2.182694 10.901441 5.860937 7 7 0 2.701748 12.555596 4.412712 8 7 0 -0.483069 7.355942 6.490666 9 7 0 3.712691 4.224955 12.039342 10 6 0 3.095473 11.756042 5.439341 11 6 0 1.462226 12.152972 4.199052 12 6 0 -0.086760 10.392951 5.137914 13 6 0 -0.044999 9.172813 4.182695 14 6 0 -1.330248 8.307954 4.366116 15 6 0 -1.303575 7.079368 3.446968 16 6 0 -1.463252 7.860848 5.798750 17 6 0 -2.194689 7.256003 8.035844 18 6 0 -0.875997 7.013167 7.769677 19 6 0 2.938084 4.698258 11.320480 20 6 0 0.107477 6.424453 8.696819 21 6 0 -0.143004 6.371982 10.074294 22 6 0 0.779591 5.803777 10.938394 23 6 0 1.975771 5.285749 10.427659 24 6 0 2.242422 5.340266 9.055326 25 6 0 1.310193 5.907561 8.199279 26 6 0 0.061076 9.664464 2.744103 27 6 0 1.175293 9.353169 1.965816 28 6 0 1.265843 9.842485 0.671813 29 6 0 0.286643 10.641001 0.103418 30 6 0 -0.829851 10.957600 0.870871 31 6 0 -0.920233 10.467492 2.162839 32 1 0 4.075888 11.808824 5.890998 33 1 0 0.774588 12.537102 3.457922 34 1 0 0.973769 7.975262 5.303788 35 1 0 -2.195505 8.928241 4.118763 36 1 0 -2.751198 7.051529 8.938410 37 1 0 -1.057110 6.792510 10.479345 38 1 0 0.584374 5.766288 12.004025 39 1 0 3.171425 4.937534 8.667872 40 1 0 1.505845 5.947279 7.134018 41 1 0 1.965609 8.736366 2.373623 42 1 0 0.400010 11.002625 -0.911421 43 1 0 -1.629127 11.578407 0.483664 44 1 0 -0.935025 11.038177 4.903679 45 1 0 -0.171322 10.052929 6.171586 46 1 0 -0.415639 6.478942 3.655558 47 1 0 -2.191435 6.465179 3.611208 48 1 0 -1.283123 7.385998 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660518 4.226026 4.800437 0.000000 5 N 5.455250 3.837926 5.507731 2.827895 0.000000 6 N 5.987536 5.140932 6.077583 3.061647 1.348119 7 N 7.641768 5.254093 5.409501 4.441203 2.188838 8 N 2.555508 5.214024 7.458546 2.799464 4.384265 9 N 9.343830 12.639401 13.278714 9.056826 10.180289 10 C 7.260333 5.787050 5.977186 4.017410 2.082106 11 C 6.584020 3.950102 5.078288 3.766961 1.345147 12 C 4.072454 2.987859 5.803163 2.416293 1.449831 13 C 4.022169 2.863021 4.882991 1.405468 2.479369 14 C 2.842627 2.978213 5.882763 2.440621 3.840137 15 C 3.723294 3.831198 5.624523 2.928125 5.027464 16 C 1.734122 4.173734 7.184902 2.957836 4.272135 17 C 1.716959 6.252858 9.556524 5.014849 5.939413 18 C 2.539534 6.282290 8.832016 4.117934 5.355531 19 C 8.188718 11.525869 12.375040 8.027787 9.185398 20 C 3.984518 7.575310 9.555523 4.800606 6.068408 21 C 4.696664 8.645490 10.901277 6.118752 7.058828 22 C 6.071686 9.877496 11.715605 7.007385 7.969597 23 C 6.755369 10.156793 11.317490 6.807748 8.011214 24 C 6.293539 9.271112 10.030079 5.656620 7.155753 25 C 4.977571 7.949322 9.075943 4.519115 6.132079 26 C 5.240815 2.369259 3.620463 2.355751 2.961771 27 C 6.417432 3.621010 2.346358 2.650569 3.586593 28 C 7.575746 4.072224 1.343901 4.036242 4.584297 29 C 7.801849 3.615423 2.349607 4.946973 5.053894 30 C 6.868936 2.344342 3.607701 4.795079 4.629325 31 C 5.549072 1.353477 4.062834 3.679102 3.618581 32 H 8.065673 6.861163 6.599692 4.739245 3.123406 33 H 6.731939 3.330449 4.887395 4.255192 2.134246 34 H 4.165573 4.768276 5.749167 0.974498 3.208927 35 H 2.834421 2.249354 6.202201 3.358447 4.122687 36 H 2.452825 7.155996 10.634434 6.078559 6.864768 37 H 4.417727 8.637034 11.407233 6.614289 7.305245 38 H 6.771099 10.732146 12.757666 8.027881 8.818397 39 H 7.120640 9.729084 9.893931 5.846424 7.485825 40 H 4.918538 7.346098 8.078466 3.670587 5.633313 41 H 6.582499 4.511691 2.585901 2.263259 3.717595 42 H 8.834309 4.505986 2.589167 5.989950 6.016252 43 H 7.291830 2.556634 4.508647 5.761175 5.359291 44 H 4.094750 2.295672 6.138622 3.359553 2.079125 45 H 3.531259 3.836633 6.740430 2.705887 2.048142 46 H 4.207426 4.672461 5.544618 2.582436 5.136141 47 H 3.481101 4.401216 6.593710 3.918597 5.940817 48 H 4.619252 3.528219 4.881601 3.307322 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480336 6.441844 0.000000 9 N 9.224372 11.339624 7.628583 0.000000 10 C 1.319565 1.359512 5.768200 10.032858 0.000000 11 C 2.201651 1.320671 5.661022 11.374894 2.088868 12 C 2.435517 3.602599 3.348197 10.005484 3.474979 13 C 3.281351 4.363570 2.969790 10.016408 4.256148 14 C 4.615347 5.856758 2.477449 10.048906 5.712104 15 C 5.708727 6.853053 3.164462 10.350820 6.722533 16 C 4.747841 6.427206 1.301705 8.885668 6.006970 17 C 6.097616 8.073900 2.308074 7.753218 7.414715 18 C 5.302598 7.401890 1.381215 6.860046 6.610439 19 C 8.297994 10.464744 6.488041 1.157927 9.188301 20 C 5.691412 7.916737 2.466481 5.385890 6.925686 21 C 6.608877 8.853429 3.731784 4.830892 7.807601 22 C 7.330447 9.584690 4.877070 3.508253 8.428070 23 C 7.241117 9.463472 5.082471 2.596092 8.246317 24 C 6.413607 8.592196 4.250733 3.508555 7.413854 25 C 5.582825 7.776302 2.869313 4.832105 6.708891 26 C 3.968127 4.256295 4.434197 11.372072 4.565805 27 C 4.310913 4.309629 5.216641 11.585028 4.639641 28 C 5.374850 4.839123 6.565107 12.913729 5.453308 29 C 6.067279 5.297964 7.223642 13.977472 6.132286 30 C 5.829180 5.250754 6.683883 13.809342 6.075903 31 C 4.846896 4.747721 5.348171 12.568952 5.340574 32 H 2.099626 2.152036 6.400925 9.769806 1.080737 33 H 3.229959 2.150793 6.133813 12.303049 3.150014 34 H 3.214722 4.975880 1.978539 8.181331 4.337545 35 H 5.108553 6.101409 3.321218 10.943640 6.142869 36 H 6.973948 8.972810 3.350900 7.706306 8.280066 37 H 6.979207 9.173124 4.068973 5.637103 8.202575 38 H 8.164677 10.402212 5.836400 3.487595 9.234601 39 H 6.665183 8.738527 4.893286 3.488201 7.544616 40 H 5.159708 7.246071 2.520717 5.647899 6.256243 41 H 4.110479 4.391617 4.985142 10.808850 4.449007 42 H 7.003787 6.004674 8.298736 14.987759 6.940125 43 H 6.625959 5.928642 7.431469 14.701767 6.849244 44 H 3.264232 3.971111 4.035052 10.905913 4.128823 45 H 2.521481 4.196607 2.733631 9.136815 3.756159 46 H 5.583326 6.871470 2.968419 9.613085 6.584647 47 H 6.623799 7.853587 3.464571 10.531417 7.699786 48 H 6.029649 6.830799 4.169461 11.308869 6.893064 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754996 2.547380 1.559965 0.000000 15 C 5.827241 3.914048 2.551043 1.534591 0.000000 16 C 5.435052 2.956854 2.518795 1.506663 2.483361 17 C 7.216253 4.762542 4.810622 3.914175 4.677934 18 C 6.680886 4.355687 4.268614 3.669747 4.344308 19 C 10.414685 8.933271 8.936912 8.922541 9.254920 20 C 7.408184 5.334090 5.287159 4.936560 5.475484 21 C 8.397326 6.367041 6.524201 6.143357 6.765262 22 C 9.284235 7.446923 7.594065 7.342831 7.879605 23 C 9.285367 7.636685 7.628391 7.536962 7.918411 24 C 8.402683 6.804472 6.607817 6.599988 6.859464 25 C 7.418227 5.607331 5.350828 5.237075 5.548817 26 C 3.205116 2.506567 1.523982 2.531171 3.006495 27 C 3.592850 3.568771 2.536965 3.623761 3.675427 28 C 4.221176 4.698787 3.806975 4.768893 4.683824 29 C 4.521313 5.054415 4.348111 5.121332 5.137446 30 C 4.214180 4.367913 3.843128 4.414494 4.679890 31 C 3.558527 3.090518 2.553830 3.112257 3.643531 32 H 3.132467 4.460881 5.181559 6.618735 7.568332 33 H 1.081515 2.856865 3.537720 4.810493 5.840012 34 H 4.348827 2.645271 1.931027 2.509663 3.071922 35 H 4.876918 2.762400 2.165313 1.092981 2.159902 36 H 8.138746 5.719100 5.868576 4.950109 5.679113 37 H 8.632711 6.514265 6.807203 6.304185 7.042539 38 H 10.123141 8.306619 8.554164 8.274268 8.860686 39 H 8.657613 7.268972 6.956995 7.080247 7.202146 40 H 6.864879 5.126873 4.638911 4.612754 4.771667 41 H 3.906249 3.820706 2.739666 3.875079 3.819067 42 H 5.344954 6.099434 5.431046 6.173122 6.106530 43 H 4.867308 5.044427 4.688195 5.085137 5.397083 44 H 2.736070 1.091209 2.188960 2.810567 4.234383 45 H 3.312032 1.091442 2.178589 2.765460 4.188986 46 H 6.001365 4.198215 2.769872 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239792 2.812111 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608801 5.702124 0.000000 20 C 3.595723 2.535416 1.474246 4.227964 0.000000 21 C 4.715937 3.024266 2.501932 3.721214 1.401047 22 C 5.973092 4.402284 3.774171 2.455046 2.421081 23 C 6.315443 5.195712 4.263968 1.438166 2.789798 24 C 5.539913 4.939367 3.765107 2.455004 2.421152 25 C 4.155703 3.758884 2.487238 3.722142 1.400446 26 C 3.861020 6.236320 5.758808 10.319623 6.777511 27 C 4.886749 7.252594 6.585453 10.596479 7.417817 28 C 6.136800 8.537805 7.935501 11.943766 8.799174 29 C 6.574815 8.974330 8.560633 12.967992 9.573815 30 C 5.854491 8.179330 7.946961 12.750334 9.092495 31 C 4.506585 6.813962 6.585662 11.490564 7.752112 32 H 6.802726 8.040440 7.144852 9.018537 7.253438 33 H 5.688124 7.593681 7.199272 11.311411 8.078092 34 H 2.489407 4.245067 3.229221 7.127263 3.829900 35 H 2.120820 4.259097 4.328716 9.803633 5.703620 36 H 3.488735 1.079878 2.209929 6.601520 2.936599 37 H 4.818119 2.734887 2.724664 4.588570 2.160816 38 H 6.861880 5.068423 4.649419 2.673550 3.405616 39 H 6.185293 5.879620 4.636446 2.673580 3.405810 40 H 3.776271 4.027407 2.685769 4.597589 2.150692 41 H 4.924948 7.180550 6.337313 9.863989 6.984297 42 H 7.639954 10.041075 9.638746 13.993079 10.647231 43 H 6.488289 8.720003 8.631025 13.624699 9.850632 44 H 3.342992 5.069719 4.941470 9.816867 6.063099 45 H 2.571636 3.923298 3.505797 8.053075 4.429489 46 H 2.756887 4.791216 4.174122 8.553907 5.068623 47 H 2.695085 4.494755 4.395854 9.426922 5.581228 48 H 3.437677 5.711758 5.399179 10.229321 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038271 9.086670 9.048549 7.955407 6.740442 27 C 8.739153 9.657221 9.422710 8.216039 7.123655 28 C 10.121062 11.043110 10.790939 9.565927 8.494017 29 C 10.854838 11.875961 11.752525 10.585817 9.433773 30 C 10.305467 11.423975 11.461833 10.391275 9.153592 31 C 8.942506 10.082163 10.175684 9.154081 7.887102 32 H 8.053463 8.508958 8.218412 7.430801 6.913908 33 H 9.089944 10.064550 10.129275 9.234713 8.168119 34 H 5.155136 6.041675 5.872951 4.756756 3.573855 35 H 6.798204 8.069749 8.394609 7.545755 6.169687 36 H 2.924841 4.245385 5.261186 5.279993 4.283675 37 H 1.084666 2.135834 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392126 2.145328 1.083807 41 H 8.326878 9.130281 8.762098 7.500352 6.509222 42 H 11.934139 12.945664 12.796110 11.610032 10.478214 43 H 11.013428 12.183991 12.307553 11.286127 10.016427 44 H 7.009703 8.170474 8.489848 7.732951 6.498092 45 H 5.364821 6.456159 6.741674 6.029205 4.846700 46 H 6.425414 7.411081 7.280378 6.125306 4.893912 47 H 6.780579 7.934236 8.075932 7.110762 5.798512 48 H 7.825689 8.926532 8.915947 7.805377 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533528 5.463583 6.245216 7.015574 7.070539 33 H 3.044780 3.538980 3.907006 3.884069 3.429560 34 H 3.199750 3.616807 5.002700 5.884059 5.638983 35 H 2.742968 4.022191 4.969731 5.021713 4.065970 36 H 7.287370 8.326580 9.605346 10.008490 9.167014 37 H 8.326610 9.166284 10.530248 11.147934 10.474846 38 H 10.060605 10.676167 12.062288 12.863745 12.365148 39 H 8.192019 8.270425 9.572185 10.686505 10.632245 40 H 5.930951 6.198360 7.549193 8.540892 8.353790 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917538 4.969178 4.034984 45 H 3.457247 4.471190 5.688342 6.113774 5.417534 46 H 3.347470 3.694248 4.800368 5.516669 5.290031 47 H 4.007631 4.731031 5.656766 5.990238 5.435550 48 H 2.667868 3.178214 3.938784 4.281117 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376485 0.000000 33 H 2.972027 4.165193 0.000000 34 H 4.434412 4.966301 4.925168 0.000000 35 H 2.796649 7.125232 4.720386 3.515217 0.000000 36 H 7.805741 8.861584 8.518124 5.285749 5.201908 37 H 9.093321 8.518450 9.255044 5.684168 6.805461 38 H 11.009728 9.277500 10.904861 7.065719 8.938850 39 H 9.467711 7.466171 9.520601 5.037315 8.088515 40 H 7.143585 6.519810 7.581174 2.783086 5.628312 41 H 3.371841 5.124958 4.127933 3.185732 4.516325 42 H 3.388286 7.773991 4.646082 6.937070 6.028475 43 H 2.134547 7.863812 3.942480 6.556776 4.534104 44 H 2.799661 5.165069 2.694396 3.631119 2.580064 45 H 4.099120 4.604420 3.798663 2.526066 3.094564 46 H 4.288514 7.319743 6.177136 2.624136 3.062930 47 H 4.442098 8.545836 6.759367 3.894059 2.514817 48 H 3.111747 7.776624 5.647106 3.725558 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304670 0.000000 38 H 4.709127 2.464194 0.000000 39 H 6.294412 4.960128 4.302276 0.000000 40 H 4.753695 4.298182 4.959721 2.479203 0.000000 41 H 8.257323 8.866687 10.172208 7.450013 5.536403 42 H 11.070702 12.231019 13.937789 11.671715 9.566007 43 H 9.655796 11.097101 13.091945 11.581353 9.260932 44 H 5.955745 7.009183 8.973088 8.261351 6.070380 45 H 4.829024 5.474645 7.277617 6.600960 4.538230 46 H 5.804413 6.861040 8.438294 6.353445 4.009296 47 H 5.388527 6.968870 8.867522 7.527537 5.133059 48 H 6.710714 8.105468 9.918239 8.070893 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966487 4.506679 0.000000 45 H 4.552399 7.169193 6.066690 1.778073 0.000000 46 H 3.522735 6.479683 6.126826 4.755438 4.377610 47 H 4.896011 6.910729 6.020201 4.915420 4.848541 48 H 3.518294 5.183672 4.622092 4.442300 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722496 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935120123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000046 0.000003 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000052 -0.000003 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 3.33D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1350 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2946 2738. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000026 -0.000002923 -0.000001229 2 9 -0.000000965 -0.000001305 -0.000000246 3 9 0.000001060 0.000002874 0.000000878 4 8 0.000000429 0.000000840 0.000000172 5 7 -0.000002156 0.000000928 0.000000940 6 7 -0.000001970 0.000001122 0.000000899 7 7 -0.000002817 0.000002157 0.000001589 8 7 0.000000584 -0.000000771 -0.000000291 9 7 0.000001213 0.000001266 0.000000107 10 6 -0.000002771 0.000002424 0.000001806 11 6 -0.000002604 0.000001002 0.000001322 12 6 -0.000001256 -0.000000239 0.000000300 13 6 -0.000000135 -0.000000062 0.000000052 14 6 0.000000671 -0.000001047 -0.000000657 15 6 0.000001866 -0.000000850 -0.000000878 16 6 0.000000515 -0.000001539 -0.000000615 17 6 0.000000159 -0.000002844 -0.000001276 18 6 0.000000512 -0.000001443 -0.000000805 19 6 0.000001359 0.000000667 0.000000151 20 6 0.000000596 -0.000000943 -0.000000525 21 6 0.000000316 -0.000001330 -0.000000771 22 6 0.000000345 -0.000000866 -0.000000518 23 6 0.000000822 0.000000257 -0.000000198 24 6 0.000001332 0.000000792 -0.000000208 25 6 0.000001113 0.000000038 -0.000000211 26 6 0.000000016 0.000000430 0.000000153 27 6 0.000000550 0.000001469 0.000000470 28 6 0.000000406 0.000001905 0.000000638 29 6 0.000000140 0.000001166 0.000000454 30 6 -0.000000426 0.000000085 0.000000182 31 6 -0.000000509 -0.000000262 -0.000000027 32 1 -0.000002782 0.000002931 0.000002002 33 1 -0.000002551 0.000000844 0.000001083 34 1 0.000000429 0.000000572 0.000000171 35 1 0.000000057 -0.000001740 -0.000000809 36 1 -0.000000000 -0.000003349 -0.000001398 37 1 -0.000000260 -0.000002273 -0.000000844 38 1 0.000000060 -0.000001296 -0.000000543 39 1 0.000001840 0.000001555 0.000000159 40 1 0.000001526 0.000000554 -0.000000181 41 1 0.000000836 0.000002046 0.000000575 42 1 0.000000117 0.000001504 0.000000595 43 1 -0.000000812 -0.000000460 0.000000040 44 1 -0.000001942 -0.000000931 0.000000094 45 1 -0.000001436 -0.000000511 0.000000212 46 1 0.000002261 -0.000000200 -0.000000680 47 1 0.000002255 -0.000001633 -0.000001338 48 1 0.000001981 -0.000000609 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 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 0.000000248 RMS 0.000000060 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 75 83 DE= -4.50D-11 DEPred=-1.65D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00147 0.00234 0.00289 0.00399 0.00618 Eigenvalues --- 0.00727 0.01002 0.01217 0.01433 0.01659 Eigenvalues --- 0.01737 0.01828 0.01935 0.02095 0.02111 Eigenvalues --- 0.02151 0.02157 0.02192 0.02202 0.02207 Eigenvalues --- 0.02211 0.02215 0.02223 0.02235 0.02248 Eigenvalues --- 0.02265 0.02269 0.02286 0.02298 0.02434 Eigenvalues --- 0.02491 0.02820 0.03103 0.03746 0.04474 Eigenvalues --- 0.04903 0.04979 0.05218 0.05464 0.05578 Eigenvalues --- 0.05661 0.05958 0.06752 0.07047 0.07371 Eigenvalues --- 0.07885 0.08530 0.08845 0.09443 0.12964 Eigenvalues --- 0.14283 0.15639 0.15709 0.15968 0.15986 Eigenvalues --- 0.15996 0.16001 0.16004 0.16008 0.16013 Eigenvalues --- 0.16022 0.16077 0.16326 0.17506 0.17979 Eigenvalues --- 0.18944 0.20245 0.21937 0.22009 0.22302 Eigenvalues --- 0.22727 0.23057 0.23307 0.23654 0.24067 Eigenvalues --- 0.24545 0.24723 0.24847 0.24922 0.25080 Eigenvalues --- 0.25189 0.25279 0.25919 0.26643 0.27817 Eigenvalues --- 0.29038 0.29447 0.30247 0.30821 0.31224 Eigenvalues --- 0.33270 0.34125 0.34498 0.34578 0.34631 Eigenvalues --- 0.34723 0.34919 0.35208 0.35441 0.35496 Eigenvalues --- 0.35503 0.35514 0.35554 0.35581 0.35615 Eigenvalues --- 0.35785 0.35931 0.36123 0.36876 0.38342 Eigenvalues --- 0.39314 0.39582 0.40270 0.42413 0.42644 Eigenvalues --- 0.43110 0.43944 0.45750 0.45842 0.46394 Eigenvalues --- 0.46948 0.46972 0.47305 0.47622 0.48066 Eigenvalues --- 0.48487 0.49561 0.50312 0.50619 0.52427 Eigenvalues --- 0.53372 0.53795 0.54612 0.57119 0.60131 Eigenvalues --- 0.64562 0.68571 1.30432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.41959710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46574232D-03 Quartic linear search produced a step of -0.16884. Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 0.00000 -0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 -0.00000 0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 -0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 -0.00000 -0.00000 2.13705 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 -0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 -0.00000 0.00000 2.10275 A56 2.09404 -0.00000 -0.00000 0.00000 0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 -0.00000 0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 -0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 -0.00000 0.00000 2.10286 A63 2.10473 0.00000 -0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 -0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 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3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000009 0.000004 NO Predicted change in Energy=-1.008284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947530 6.664943 2 9 0 -2.011511 10.803130 2.889724 3 9 0 2.350437 9.529454 -0.057388 4 8 0 1.107025 8.410689 4.442223 5 7 0 1.134165 11.170708 5.057497 6 7 0 2.182705 10.901447 5.860920 7 7 0 2.701742 12.555607 4.412694 8 7 0 -0.483066 7.355946 6.490671 9 7 0 3.712682 4.224946 12.039349 10 6 0 3.095478 11.756052 5.439319 11 6 0 1.462219 12.152980 4.199044 12 6 0 -0.086754 10.392954 5.137915 13 6 0 -0.044995 9.172816 4.182697 14 6 0 -1.330244 8.307957 4.366119 15 6 0 -1.303570 7.079370 3.446973 16 6 0 -1.463248 7.860851 5.798753 17 6 0 -2.194692 7.255994 8.035842 18 6 0 -0.875998 7.013165 7.769679 19 6 0 2.938077 4.698251 11.320486 20 6 0 0.107475 6.424450 8.696823 21 6 0 -0.143009 6.371975 10.074297 22 6 0 0.779584 5.803769 10.938397 23 6 0 1.975766 5.285743 10.427664 24 6 0 2.242420 5.340264 9.055332 25 6 0 1.310193 5.907560 8.199284 26 6 0 0.061078 9.664466 2.744104 27 6 0 1.175293 9.353169 1.965816 28 6 0 1.265841 9.842484 0.671812 29 6 0 0.286640 10.641000 0.103418 30 6 0 -0.829852 10.957601 0.870873 31 6 0 -0.920232 10.467494 2.162842 32 1 0 4.075896 11.808834 5.890967 33 1 0 0.774575 12.537111 3.457920 34 1 0 0.973773 7.975266 5.303790 35 1 0 -2.195501 8.928243 4.118765 36 1 0 -2.751204 7.051512 8.938405 37 1 0 -1.057117 6.792500 10.479346 38 1 0 0.584364 5.766277 12.004028 39 1 0 3.171424 4.937534 8.667879 40 1 0 1.505848 5.947280 7.134024 41 1 0 1.965609 8.736366 2.373621 42 1 0 0.400005 11.002624 -0.911421 43 1 0 -1.629129 11.578408 0.483668 44 1 0 -0.935023 11.038177 4.903685 45 1 0 -0.171309 10.052932 6.171589 46 1 0 -0.415634 6.478944 3.655565 47 1 0 -2.191430 6.465181 3.611212 48 1 0 -1.283117 7.385998 2.398799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828266 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660521 4.226026 4.800438 0.000000 5 N 5.455261 3.837920 5.507729 2.827897 0.000000 6 N 5.987553 5.140926 6.077571 3.061644 1.348119 7 N 7.641779 5.254081 5.409496 4.441209 2.188838 8 N 2.555509 5.214024 7.458549 2.799467 4.384271 9 N 9.343830 12.639404 13.278726 9.056833 10.180305 10 C 7.260349 5.787040 5.977174 4.017412 2.082106 11 C 6.584027 3.950091 5.078290 3.766967 1.345147 12 C 4.072462 2.987859 5.803164 2.416293 1.449831 13 C 4.022173 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978214 5.882762 2.440620 3.840137 15 C 3.723289 3.831201 5.624520 2.928122 5.027463 16 C 1.734122 4.173734 7.184903 2.957837 4.272139 17 C 1.716959 6.252861 9.556526 5.014854 5.939429 18 C 2.539534 6.282292 8.832020 4.117939 5.355544 19 C 8.188718 11.525872 12.375050 8.027793 9.185414 20 C 3.984518 7.575311 9.555529 4.800611 6.068422 21 C 4.696664 8.645492 10.901284 6.118758 7.058845 22 C 6.071686 9.877498 11.715614 7.007392 7.969614 23 C 6.755369 10.156795 11.317499 6.807754 8.011230 24 C 6.293539 9.271114 10.030087 5.656625 7.155766 25 C 4.977571 7.949324 9.075949 4.519119 6.132091 26 C 5.240816 2.369259 3.620463 2.355752 2.961767 27 C 6.417432 3.621010 2.346358 2.650570 3.586591 28 C 7.575746 4.072224 1.343901 4.036243 4.584294 29 C 7.801849 3.615423 2.349607 4.946974 5.053889 30 C 6.868936 2.344342 3.607701 4.795080 4.629319 31 C 5.549073 1.353477 4.062834 3.679102 3.618575 32 H 8.065691 6.861154 6.599675 4.739245 3.123406 33 H 6.731941 3.330437 4.887405 4.255200 2.134246 34 H 4.165576 4.768275 5.749168 0.974498 3.208930 35 H 2.834421 2.249355 6.202198 3.358447 4.122686 36 H 2.452825 7.155999 10.634436 6.078564 6.864788 37 H 4.417727 8.637036 11.407239 6.614295 7.305263 38 H 6.771099 10.732148 12.757675 8.027888 8.818415 39 H 7.120640 9.729086 9.893940 5.846428 7.485836 40 H 4.918538 7.346100 8.078472 3.670591 5.633321 41 H 6.582501 4.511691 2.585901 2.263260 3.717595 42 H 8.834308 4.505986 2.589167 5.989951 6.016247 43 H 7.291829 2.556634 4.508647 5.761175 5.359284 44 H 4.094752 2.295673 6.138627 3.359553 2.079125 45 H 3.531274 3.836637 6.740429 2.705884 2.048142 46 H 4.207420 4.672464 5.544618 2.582433 5.136140 47 H 3.481094 4.401218 6.593706 3.918595 5.940817 48 H 4.619248 3.528223 4.881596 3.307318 5.218808 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480345 6.441852 0.000000 9 N 9.224396 11.339654 7.628584 0.000000 10 C 1.319565 1.359512 5.768210 10.032890 0.000000 11 C 2.201651 1.320671 5.661027 11.374915 2.088868 12 C 2.435517 3.602599 3.348198 10.005489 3.474979 13 C 3.281348 4.363569 2.969792 10.016413 4.256146 14 C 4.615347 5.856757 2.477449 10.048907 5.712104 15 C 5.708723 6.853051 3.164462 10.350818 6.722531 16 C 4.747848 6.427211 1.301705 8.885668 6.006977 17 C 6.097640 8.073919 2.308074 7.753218 7.414739 18 C 5.302618 7.401907 1.381215 6.860046 6.610460 19 C 8.298017 10.464773 6.488041 1.157927 9.188333 20 C 5.691434 7.916758 2.466481 5.385890 6.925711 21 C 6.608904 8.853455 3.731784 4.830892 7.807632 22 C 7.330474 9.584717 4.877070 3.508253 8.428102 23 C 7.241140 9.463499 5.082471 2.596092 8.246347 24 C 6.413625 8.592219 4.250733 3.508556 7.413878 25 C 5.582842 7.776323 2.869313 4.832105 6.708912 26 C 3.968118 4.256289 4.434199 11.372078 4.565796 27 C 4.310903 4.309625 5.216644 11.585037 4.639632 28 C 5.374838 4.839116 6.565110 12.913739 5.453296 29 C 6.067267 5.297953 7.223644 13.977481 6.132271 30 C 5.829170 5.250741 6.683884 13.809348 6.075890 31 C 4.846887 4.747710 5.348173 12.568957 5.340563 32 H 2.099626 2.152036 6.400937 9.769845 1.080737 33 H 3.229959 2.150793 6.133816 12.303067 3.150013 34 H 3.214723 4.975887 1.978541 8.181337 4.337550 35 H 5.108554 6.101406 3.321218 10.943641 6.142868 36 H 6.973977 8.972833 3.350899 7.706306 8.280096 37 H 6.979237 9.173150 4.068972 5.637103 8.202607 38 H 8.164707 10.402242 5.836400 3.487595 9.234636 39 H 6.665197 8.738549 4.893287 3.488201 7.544638 40 H 5.159719 7.246087 2.520719 5.647899 6.256259 41 H 4.110470 4.391618 4.985145 10.808861 4.449001 42 H 7.003775 6.004661 8.298738 14.987768 6.940110 43 H 6.625949 5.928626 7.431469 14.701772 6.849229 44 H 3.264233 3.971111 4.035048 10.905914 4.128824 45 H 2.521482 4.196607 2.733631 9.136817 3.756159 46 H 5.583322 6.871470 2.968418 9.613081 6.584645 47 H 6.623798 7.853585 3.464571 10.531414 7.699785 48 H 6.029642 6.830793 4.169461 11.308866 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754994 2.547381 1.559964 0.000000 15 C 5.827240 3.914047 2.551042 1.534591 0.000000 16 C 5.435054 2.956855 2.518796 1.506663 2.483360 17 C 7.216266 4.762552 4.810627 3.914174 4.677928 18 C 6.680898 4.355693 4.268618 3.669747 4.344305 19 C 10.414705 8.933276 8.936917 8.922542 9.254917 20 C 7.408199 5.334095 5.287163 4.936560 5.475480 21 C 8.397344 6.367048 6.524206 6.143358 6.765259 22 C 9.284254 7.446929 7.594070 7.342831 7.879601 23 C 9.285386 7.636690 7.628396 7.536963 7.918408 24 C 8.402699 6.804475 6.607820 6.599988 6.859462 25 C 7.418242 5.607334 5.350831 5.237076 5.548815 26 C 3.205113 2.506568 1.523982 2.531171 3.006495 27 C 3.592851 3.568772 2.536965 3.623760 3.675425 28 C 4.221175 4.698788 3.806975 4.768892 4.683822 29 C 4.521308 5.054416 4.348111 5.121331 5.137445 30 C 4.214171 4.367914 3.843129 4.414493 4.679891 31 C 3.558519 3.090519 2.553830 3.112256 3.643532 32 H 3.132467 4.460881 5.181556 6.618735 7.568328 33 H 1.081515 2.856865 3.537722 4.810491 5.840012 34 H 4.348832 2.645269 1.931026 2.509662 3.071919 35 H 4.876914 2.762401 2.165313 1.092981 2.159902 36 H 8.138763 5.719112 5.868582 4.950108 5.679105 37 H 8.632729 6.514273 6.807208 6.304185 7.042535 38 H 10.123161 8.306626 8.554170 8.274268 8.860682 39 H 8.657629 7.268974 6.956998 7.080248 7.202145 40 H 6.864891 5.126875 4.638914 4.612755 4.771666 41 H 3.906254 3.820707 2.739667 3.875078 3.819064 42 H 5.344948 6.099435 5.431047 6.173121 6.106529 43 H 4.867297 5.044427 4.688195 5.085136 5.397084 44 H 2.736070 1.091209 2.188960 2.810565 4.234382 45 H 3.312031 1.091442 2.178589 2.765463 4.188988 46 H 6.001365 4.198213 2.769871 2.164876 1.091994 47 H 6.785703 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239791 2.812109 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608801 5.702125 0.000000 20 C 3.595723 2.535416 1.474246 4.227964 0.000000 21 C 4.715936 3.024267 2.501931 3.721214 1.401047 22 C 5.973092 4.402284 3.774171 2.455047 2.421081 23 C 6.315442 5.195712 4.263969 1.438166 2.789799 24 C 5.539913 4.939367 3.765107 2.455004 2.421152 25 C 4.155703 3.758884 2.487238 3.722142 1.400446 26 C 3.861020 6.236323 5.758811 10.319629 6.777515 27 C 4.886750 7.252597 6.585457 10.596487 7.417822 28 C 6.136801 8.537807 7.935504 11.943775 8.799179 29 C 6.574815 8.974332 8.560636 12.968000 9.573819 30 C 5.854490 8.179332 7.946963 12.750340 9.092498 31 C 4.506585 6.813964 6.585664 11.490568 7.752115 32 H 6.802735 8.040468 7.144877 9.018575 7.253467 33 H 5.688124 7.593689 7.199280 11.311428 8.078103 34 H 2.489408 4.245071 3.229226 7.127268 3.829905 35 H 2.120821 4.259098 4.328717 9.803634 5.703621 36 H 3.488735 1.079878 2.209929 6.601520 2.936599 37 H 4.818118 2.734889 2.724664 4.588570 2.160816 38 H 6.861880 5.068423 4.649419 2.673550 3.405616 39 H 6.185293 5.879620 4.636446 2.673580 3.405810 40 H 3.776272 4.027406 2.685769 4.597588 2.150692 41 H 4.924949 7.180554 6.337318 9.863998 6.984304 42 H 7.639954 10.041076 9.638748 13.993087 10.647235 43 H 6.488288 8.720004 8.631026 13.624704 9.850634 44 H 3.342988 5.069722 4.941470 9.816868 6.063099 45 H 2.571641 3.923313 3.505805 8.053076 4.429494 46 H 2.756885 4.791208 4.174117 8.553903 5.068618 47 H 2.695084 4.494746 4.395849 9.426918 5.581223 48 H 3.437677 5.711753 5.399176 10.229319 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038275 9.086676 9.048554 7.955411 6.740446 27 C 8.739159 9.657228 9.422717 8.216046 7.123661 28 C 10.121068 11.043117 10.790947 9.565934 8.494023 29 C 10.854843 11.875967 11.752532 10.585823 9.433778 30 C 10.305471 11.423980 11.461838 10.391280 9.153595 31 C 8.942509 10.082167 10.175688 9.154085 7.887105 32 H 8.053500 8.508998 8.218448 7.430830 6.913934 33 H 9.089956 10.064564 10.129290 9.234727 8.168130 34 H 5.155141 6.041681 5.872956 4.756760 3.573860 35 H 6.798205 8.069750 8.394611 7.545756 6.169688 36 H 2.924842 4.245385 5.261186 5.279993 4.283675 37 H 1.084665 2.135834 3.386940 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875706 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392126 2.145328 1.083807 41 H 8.326886 9.130289 8.762107 7.500360 6.509229 42 H 11.934144 12.945670 12.796117 11.610038 10.478219 43 H 11.013431 12.183995 12.307557 11.286131 10.016430 44 H 7.009704 8.170475 8.489849 7.732950 6.498091 45 H 5.364828 6.456164 6.741677 6.029204 4.846701 46 H 6.425409 7.411076 7.280374 6.125302 4.893908 47 H 6.780573 7.934231 8.075928 7.110759 5.798509 48 H 7.825686 8.926529 8.915944 7.805374 6.523547 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533518 5.463571 6.245200 7.015556 7.070524 33 H 3.044782 3.538988 3.907013 3.884070 3.429555 34 H 3.199750 3.616808 5.002702 5.884060 5.638983 35 H 2.742966 4.022189 4.969729 5.021710 4.065968 36 H 7.287374 8.326584 9.605348 10.008492 9.167016 37 H 8.326615 9.166290 10.530254 11.147938 10.474849 38 H 10.060611 10.676174 12.062296 12.863751 12.365152 39 H 8.192024 8.270431 9.572193 10.686511 10.632249 40 H 5.930955 6.198365 7.549198 8.540896 8.353794 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347471 3.694248 4.800369 5.516670 5.290033 47 H 4.007630 4.731028 5.656763 5.990236 5.435549 48 H 2.667867 3.178210 3.938781 4.281116 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376473 0.000000 33 H 2.972022 4.165192 0.000000 34 H 4.434412 4.966306 4.925174 0.000000 35 H 2.796648 7.125232 4.720380 3.515216 0.000000 36 H 7.805744 8.861619 8.518134 5.285754 5.201909 37 H 9.093325 8.518489 9.255056 5.684174 6.805462 38 H 11.009732 9.277543 10.904876 7.065725 8.938851 39 H 9.467715 7.466196 9.520616 5.037319 8.088516 40 H 7.143588 6.519828 7.581185 2.783090 5.628313 41 H 3.371841 5.124948 4.127944 3.185734 4.516324 42 H 3.388286 7.773972 4.646084 6.937071 6.028472 43 H 2.134547 7.863796 3.942471 6.556776 4.534102 44 H 2.799664 5.165070 2.694395 3.631116 2.580063 45 H 4.099122 4.604421 3.798662 2.526061 3.094571 46 H 4.288516 7.319740 6.177138 2.624133 3.062930 47 H 4.442098 8.545835 6.759365 3.894058 2.514816 48 H 3.111749 7.776615 5.647105 3.725555 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304673 0.000000 38 H 4.709128 2.464194 0.000000 39 H 6.294411 4.960128 4.302276 0.000000 40 H 4.753694 4.298182 4.959721 2.479202 0.000000 41 H 8.257327 8.866694 10.172217 7.450021 5.536408 42 H 11.070703 12.231023 13.937796 11.671722 9.566012 43 H 9.655797 11.097103 13.091949 11.581357 9.260935 44 H 5.955751 7.009185 8.973089 8.261350 6.070378 45 H 4.829043 5.474655 7.277624 6.600957 4.538228 46 H 5.804404 6.861035 8.438289 6.353442 4.009294 47 H 5.388516 6.968864 8.867517 7.527535 5.133058 48 H 6.710708 8.105465 9.918236 8.070891 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966492 4.506683 0.000000 45 H 4.552398 7.169194 6.066693 1.778073 0.000000 46 H 3.522734 6.479685 6.126829 4.755436 4.377609 47 H 4.896007 6.910727 6.020201 4.915418 4.848544 48 H 3.518288 5.183671 4.622095 4.442301 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929948947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000005 -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 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3148 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3213 2680. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000072 -0.000002958 -0.000001247 2 9 -0.000000984 -0.000001314 -0.000000245 3 9 0.000001019 0.000002914 0.000000932 4 8 0.000000379 0.000000873 0.000000263 5 7 -0.000002059 0.000000841 0.000000694 6 7 -0.000002020 0.000001492 0.000001275 7 7 -0.000003076 0.000002027 0.000001563 8 7 0.000000655 -0.000000896 -0.000000456 9 7 0.000001265 0.000001275 0.000000096 10 6 -0.000002540 0.000002190 0.000001799 11 6 -0.000002519 0.000001319 0.000001265 12 6 -0.000001291 -0.000000346 0.000000211 13 6 -0.000000123 -0.000000053 -0.000000019 14 6 0.000000555 -0.000001100 -0.000000659 15 6 0.000001899 -0.000000918 -0.000000876 16 6 0.000000343 -0.000001524 -0.000000807 17 6 0.000000185 -0.000002717 -0.000001166 18 6 0.000000526 -0.000001464 -0.000000761 19 6 0.000001320 0.000000655 0.000000206 20 6 0.000000594 -0.000000963 -0.000000494 21 6 0.000000290 -0.000001293 -0.000000803 22 6 0.000000314 -0.000000871 -0.000000467 23 6 0.000000855 0.000000262 -0.000000253 24 6 0.000001388 0.000000735 -0.000000207 25 6 0.000001023 0.000000057 -0.000000231 26 6 -0.000000010 0.000000386 0.000000194 27 6 0.000000517 0.000001483 0.000000445 28 6 0.000000535 0.000001832 0.000000616 29 6 0.000000091 0.000001178 0.000000494 30 6 -0.000000440 0.000000082 0.000000149 31 6 -0.000000509 -0.000000253 0.000000050 32 1 -0.000002797 0.000002954 0.000002025 33 1 -0.000002556 0.000000782 0.000001109 34 1 0.000000553 0.000000530 0.000000122 35 1 0.000000095 -0.000001740 -0.000000732 36 1 0.000000044 -0.000003288 -0.000001356 37 1 -0.000000269 -0.000002249 -0.000000864 38 1 0.000000076 -0.000001292 -0.000000525 39 1 0.000001836 0.000001561 0.000000167 40 1 0.000001517 0.000000578 -0.000000199 41 1 0.000000873 0.000002033 0.000000598 42 1 0.000000130 0.000001514 0.000000589 43 1 -0.000000803 -0.000000460 0.000000039 44 1 -0.000001882 -0.000000869 0.000000065 45 1 -0.000001496 -0.000000579 0.000000228 46 1 0.000002206 -0.000000194 -0.000000711 47 1 0.000002249 -0.000001622 -0.000001323 48 1 0.000001972 -0.000000589 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 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 0.000000279 RMS 0.000000069 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 75 84 DE= 6.37D-11 DEPred=-1.01D-11 R=-6.31D+00 Trust test=-6.31D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00104 0.00238 0.00288 0.00389 0.00591 Eigenvalues --- 0.00727 0.00992 0.01221 0.01409 0.01667 Eigenvalues --- 0.01746 0.01828 0.01934 0.02094 0.02111 Eigenvalues --- 0.02151 0.02157 0.02192 0.02194 0.02207 Eigenvalues --- 0.02209 0.02214 0.02233 0.02235 0.02249 Eigenvalues --- 0.02263 0.02269 0.02285 0.02299 0.02431 Eigenvalues --- 0.02493 0.02815 0.03139 0.03738 0.04462 Eigenvalues --- 0.04886 0.05007 0.05182 0.05474 0.05582 Eigenvalues --- 0.05666 0.05946 0.06729 0.07039 0.07737 Eigenvalues --- 0.07958 0.08520 0.08856 0.09443 0.13054 Eigenvalues --- 0.14172 0.15612 0.15692 0.15967 0.15987 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16013 Eigenvalues --- 0.16025 0.16088 0.16284 0.17437 0.17998 Eigenvalues --- 0.19016 0.20167 0.21945 0.22001 0.22577 Eigenvalues --- 0.22914 0.23075 0.23299 0.23718 0.24064 Eigenvalues --- 0.24513 0.24722 0.24787 0.24951 0.25060 Eigenvalues --- 0.25182 0.25270 0.25901 0.26659 0.27863 Eigenvalues --- 0.29077 0.29486 0.30338 0.30921 0.31230 Eigenvalues --- 0.33298 0.34161 0.34504 0.34578 0.34633 Eigenvalues --- 0.34718 0.35011 0.35190 0.35439 0.35493 Eigenvalues --- 0.35506 0.35532 0.35556 0.35599 0.35620 Eigenvalues --- 0.35778 0.35946 0.36138 0.37080 0.38326 Eigenvalues --- 0.39458 0.39555 0.40321 0.42481 0.42655 Eigenvalues --- 0.43147 0.43934 0.45754 0.45836 0.46408 Eigenvalues --- 0.46969 0.46986 0.47281 0.47623 0.48098 Eigenvalues --- 0.48586 0.49619 0.50429 0.51203 0.52598 Eigenvalues --- 0.53359 0.53784 0.54619 0.57004 0.60131 Eigenvalues --- 0.64507 0.68355 1.30543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.03647291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03569677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13705 0.00000 0.00000 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3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000048 0.000004 NO Predicted change in Energy=-3.821373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947530 6.664939 2 9 0 -2.011517 10.803116 2.889716 3 9 0 2.350457 9.529478 -0.057373 4 8 0 1.107029 8.410699 4.442230 5 7 0 1.134144 11.170716 5.057508 6 7 0 2.182684 10.901459 5.860932 7 7 0 2.701715 12.555626 4.412713 8 7 0 -0.483064 7.355935 6.490663 9 7 0 3.712683 4.224934 12.039339 10 6 0 3.095454 11.756069 5.439335 11 6 0 1.462195 12.152994 4.199058 12 6 0 -0.086769 10.392953 5.137917 13 6 0 -0.044995 9.172816 4.182698 14 6 0 -1.330239 8.307947 4.366113 15 6 0 -1.303549 7.079359 3.446967 16 6 0 -1.463247 7.860841 5.798746 17 6 0 -2.194687 7.255997 8.035839 18 6 0 -0.875995 7.013162 7.769673 19 6 0 2.938076 4.698240 11.320478 20 6 0 0.107477 6.424445 8.696817 21 6 0 -0.142967 6.372055 10.074302 22 6 0 0.779626 5.803846 10.938402 23 6 0 1.975765 5.285734 10.427657 24 6 0 2.242379 5.340172 9.055313 25 6 0 1.310153 5.907470 8.199266 26 6 0 0.061082 9.664468 2.744107 27 6 0 1.175303 9.353181 1.965824 28 6 0 1.265854 9.842497 0.671821 29 6 0 0.286650 10.641006 0.103422 30 6 0 -0.829848 10.957597 0.870872 31 6 0 -0.920232 10.467489 2.162840 32 1 0 4.075871 11.808856 5.890986 33 1 0 0.774549 12.537123 3.457936 34 1 0 0.973777 7.975270 5.303794 35 1 0 -2.195499 8.928225 4.118752 36 1 0 -2.751196 7.051517 8.938404 37 1 0 -1.057039 6.792652 10.479357 38 1 0 0.584440 5.766420 12.004041 39 1 0 3.171351 4.937375 8.667852 40 1 0 1.505774 5.947128 7.133997 41 1 0 1.965622 8.736384 2.373633 42 1 0 0.400018 11.002632 -0.911416 43 1 0 -1.629128 11.578399 0.483663 44 1 0 -0.935041 11.038170 4.903680 45 1 0 -0.171330 10.052931 6.171590 46 1 0 -0.415615 6.478937 3.655570 47 1 0 -2.191410 6.465168 3.611196 48 1 0 -1.283085 7.385988 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828258 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660516 4.226026 4.800438 0.000000 5 N 5.455242 3.837921 5.507730 2.827897 0.000000 6 N 5.987535 5.140926 6.077567 3.061639 1.348120 7 N 7.641760 5.254081 5.409494 4.441206 2.188838 8 N 2.555509 5.214024 7.458546 2.799465 4.384274 9 N 9.343829 12.639404 13.278715 9.056827 10.180310 10 C 7.260331 5.787040 5.977168 4.017407 2.082106 11 C 6.584010 3.950092 5.078293 3.766968 1.345147 12 C 4.072446 2.987859 5.803163 2.416292 1.449831 13 C 4.022166 2.863022 4.882991 1.405468 2.479368 14 C 2.842628 2.978214 5.882762 2.440621 3.840138 15 C 3.723301 3.831203 5.624522 2.928123 5.027464 16 C 1.734122 4.173732 7.184902 2.957837 4.272136 17 C 1.716959 6.252855 9.556523 5.014848 5.939411 18 C 2.539534 6.282289 8.832015 4.117933 5.355536 19 C 8.188716 11.525872 12.375041 8.027788 9.185419 20 C 3.984517 7.575310 9.555524 4.800607 6.068419 21 C 4.696666 8.645465 10.901253 6.118725 7.058781 22 C 6.071688 9.877476 11.715584 7.007362 7.969561 23 C 6.755366 10.156795 11.317491 6.807749 8.011232 24 C 6.293534 9.271137 10.030105 5.656650 7.155829 25 C 4.977566 7.949350 9.075971 4.519152 6.132160 26 C 5.240812 2.369259 3.620463 2.355752 2.961768 27 C 6.417430 3.621010 2.346358 2.650570 3.586591 28 C 7.575744 4.072224 1.343901 4.036242 4.584295 29 C 7.801846 3.615423 2.349607 4.946973 5.053890 30 C 6.868932 2.344342 3.607701 4.795079 4.629320 31 C 5.549068 1.353477 4.062833 3.679102 3.618576 32 H 8.065673 6.861153 6.599667 4.739239 3.123406 33 H 6.731924 3.330438 4.887414 4.255203 2.134246 34 H 4.165573 4.768277 5.749167 0.974499 3.208933 35 H 2.834422 2.249355 6.202197 3.358447 4.122688 36 H 2.452827 7.155994 10.634433 6.078558 6.864767 37 H 4.417733 8.636985 11.407188 6.614241 7.305148 38 H 6.771104 10.732112 12.757630 8.027845 8.818329 39 H 7.120633 9.729126 9.893979 5.846476 7.485943 40 H 4.918527 7.346148 8.078523 3.670667 5.633454 41 H 6.582499 4.511692 2.585901 2.263260 3.717595 42 H 8.834305 4.505986 2.589167 5.989950 6.016248 43 H 7.291825 2.556634 4.508647 5.761175 5.359285 44 H 4.094736 2.295671 6.138624 3.359553 2.079124 45 H 3.531252 3.836635 6.740430 2.705885 2.048142 46 H 4.207426 4.672469 5.544627 2.582437 5.136144 47 H 3.481114 4.401215 6.593705 3.918598 5.940818 48 H 4.619261 3.528227 4.881591 3.307312 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480347 6.441854 0.000000 9 N 9.224402 11.339660 7.628581 0.000000 10 C 1.319565 1.359512 5.768212 10.032896 0.000000 11 C 2.201651 1.320671 5.661030 11.374921 2.088868 12 C 2.435517 3.602599 3.348202 10.005494 3.474979 13 C 3.281345 4.363568 2.969792 10.016410 4.256143 14 C 4.615346 5.856757 2.477448 10.048903 5.712102 15 C 5.708721 6.853051 3.164455 10.350805 6.722528 16 C 4.747845 6.427208 1.301705 8.885666 6.006973 17 C 6.097621 8.073900 2.308075 7.753216 7.414720 18 C 5.302609 7.401898 1.381215 6.860045 6.610450 19 C 8.298022 10.464778 6.488039 1.157927 9.188338 20 C 5.691430 7.916754 2.466481 5.385889 6.925706 21 C 6.608830 8.853381 3.731776 4.830893 7.807553 22 C 7.330411 9.584653 4.877063 3.508254 8.428034 23 C 7.241143 9.463502 5.082469 2.596093 8.246350 24 C 6.413700 8.592293 4.250737 3.508555 7.413958 25 C 5.582924 7.776400 2.869320 4.832105 6.708996 26 C 3.968116 4.256287 4.434198 11.372073 4.565793 27 C 4.310899 4.309623 5.216641 11.585030 4.639626 28 C 5.374835 4.839115 6.565107 12.913731 5.453291 29 C 6.067265 5.297952 7.223642 13.977474 6.132268 30 C 5.829169 5.250741 6.683883 13.809345 6.075888 31 C 4.846886 4.747709 5.348172 12.568954 5.340561 32 H 2.099626 2.152036 6.400938 9.769852 1.080737 33 H 3.229959 2.150793 6.133819 12.303072 3.150014 34 H 3.214723 4.975887 1.978540 8.181332 4.337549 35 H 5.108554 6.101406 3.321219 10.943640 6.142868 36 H 6.973955 8.972811 3.350899 7.706301 8.280073 37 H 6.979108 9.173019 4.068958 5.637105 8.202471 38 H 8.164606 10.402136 5.836391 3.487596 9.234525 39 H 6.665325 8.738679 4.893294 3.488199 7.544778 40 H 5.159874 7.246234 2.520733 5.647899 6.256418 41 H 4.110465 4.391615 4.985142 10.808851 4.448994 42 H 7.003773 6.004661 8.298735 14.987761 6.940107 43 H 6.625948 5.928627 7.431468 14.701770 6.849229 44 H 3.264234 3.971110 4.035053 10.905922 4.128824 45 H 2.521485 4.196608 2.733637 9.136825 3.756162 46 H 5.583322 6.871474 2.968406 9.613061 6.584645 47 H 6.623797 7.853584 3.464570 10.531407 7.699783 48 H 6.029635 6.830788 4.169453 11.308849 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754995 2.547381 1.559965 0.000000 15 C 5.827242 3.914048 2.551043 1.534591 0.000000 16 C 5.435052 2.956853 2.518795 1.506663 2.483361 17 C 7.216249 4.762538 4.810620 3.914175 4.677935 18 C 6.680890 4.355687 4.268613 3.669745 4.344304 19 C 10.414710 8.933281 8.936914 8.922538 9.254906 20 C 7.408196 5.334094 5.287160 4.936558 5.475476 21 C 8.397278 6.366999 6.524174 6.143347 6.765264 22 C 9.284198 7.446890 7.594043 7.342822 7.879603 23 C 9.285389 7.636693 7.628393 7.536959 7.918398 24 C 8.402764 6.804522 6.607845 6.599991 6.859440 25 C 7.418311 5.607388 5.350862 5.237081 5.548793 26 C 3.205115 2.506567 1.523982 2.531171 3.006496 27 C 3.592853 3.568771 2.536965 3.623761 3.675426 28 C 4.221178 4.698788 3.806975 4.768892 4.683823 29 C 4.521311 5.054415 4.348111 5.121331 5.137447 30 C 4.214174 4.367913 3.843129 4.414493 4.679892 31 C 3.558521 3.090518 2.553830 3.112256 3.643534 32 H 3.132467 4.460881 5.181553 6.618733 7.568324 33 H 1.081515 2.856864 3.537725 4.810494 5.840017 34 H 4.348835 2.645272 1.931027 2.509663 3.071917 35 H 4.876916 2.762403 2.165314 1.092981 2.159902 36 H 8.138742 5.719097 5.868575 4.950110 5.679114 37 H 8.632611 6.514183 6.807153 6.304167 7.042548 38 H 10.123069 8.306563 8.554129 8.274255 8.860690 39 H 8.657741 7.269052 6.957042 7.080256 7.202115 40 H 6.865023 5.126977 4.638978 4.612767 4.771628 41 H 3.906256 3.820706 2.739666 3.875079 3.819065 42 H 5.344951 6.099434 5.431046 6.173121 6.106530 43 H 4.867300 5.044426 4.688195 5.085136 5.397086 44 H 2.736067 1.091209 2.188960 2.810566 4.234383 45 H 3.312031 1.091442 2.178589 2.765463 4.188988 46 H 6.001372 4.198216 2.769875 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169643 1.092016 48 H 5.788080 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608799 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402289 3.774171 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539915 4.939359 3.765105 2.455004 2.421152 25 C 4.155706 3.758874 2.487236 3.722141 1.400446 26 C 3.861019 6.236318 5.758807 10.319625 6.777512 27 C 4.886749 7.252593 6.585452 10.596480 7.417818 28 C 6.136800 8.537804 7.935500 11.943768 8.799175 29 C 6.574814 8.974328 8.560631 12.967994 9.573815 30 C 5.854489 8.179327 7.946960 12.750336 9.092495 31 C 4.506583 6.813959 6.585660 11.490566 7.752113 32 H 6.802731 8.040448 7.144866 9.018581 7.253462 33 H 5.688123 7.593672 7.199272 11.311432 8.078100 34 H 2.489408 4.245066 3.229221 7.127263 3.829901 35 H 2.120821 4.259098 4.328716 9.803633 5.703621 36 H 3.488735 1.079879 2.209928 6.601515 2.936595 37 H 4.818107 2.734906 2.724663 4.588572 2.160815 38 H 6.861873 5.068432 4.649420 2.673550 3.405616 39 H 6.185298 5.879609 4.636445 2.673579 3.405810 40 H 3.776278 4.027390 2.685765 4.597589 2.150691 41 H 4.924948 7.180550 6.337313 9.863990 6.984298 42 H 7.639953 10.041073 9.638744 13.993081 10.647230 43 H 6.488287 8.719999 8.631023 13.624702 9.850632 44 H 3.342988 5.069710 4.941467 9.816875 6.063100 45 H 2.571637 3.923294 3.505798 8.053084 4.429493 46 H 2.756882 4.791209 4.174110 8.553885 5.068607 47 H 2.695088 4.494763 4.395856 9.426913 5.581226 48 H 3.437677 5.711761 5.399174 10.229303 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386971 0.000000 26 C 8.038245 9.086649 9.048550 7.955433 6.740473 27 C 8.739128 9.657199 9.422711 8.216066 7.123686 28 C 10.121037 11.043088 10.790940 9.565953 8.494046 29 C 10.854813 11.875939 11.752526 10.585843 9.433801 30 C 10.305442 11.423954 11.461834 10.391301 9.153620 31 C 8.942480 10.082141 10.175686 9.154107 7.887130 32 H 8.053416 8.508923 8.218451 7.430917 6.914022 33 H 9.089895 10.064513 10.129293 9.234785 8.168193 34 H 5.155110 6.041654 5.872951 4.756783 3.573892 35 H 6.798196 8.069742 8.394609 7.545762 6.169696 36 H 2.924857 4.245394 5.261180 5.279977 4.283657 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326854 9.130259 8.762099 7.500380 6.509254 42 H 11.934113 12.945642 12.796111 11.610057 10.478241 43 H 11.013403 12.183970 12.307555 11.286152 10.016453 44 H 7.009660 8.170440 8.489854 7.732996 6.498143 45 H 5.364775 6.456124 6.741683 6.029257 4.846762 46 H 6.425409 7.411072 7.280357 6.125271 4.893876 47 H 6.780599 7.934251 8.075924 7.110732 5.798478 48 H 7.825686 8.926526 8.915931 7.805352 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533514 5.463564 6.245193 7.015552 7.070521 33 H 3.044788 3.538996 3.907023 3.884079 3.429562 34 H 3.199750 3.616807 5.002701 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287369 8.326580 9.605345 10.008489 9.167013 37 H 8.326562 9.166238 10.530202 11.147886 10.474798 38 H 10.060570 10.676131 12.062253 12.863709 12.365112 39 H 8.192066 8.270473 9.572233 10.686551 10.632289 40 H 5.931011 6.198421 7.549251 8.540945 8.353842 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917541 4.969180 4.034985 45 H 3.457247 4.471190 5.688342 6.113774 5.417535 46 H 3.347479 3.694258 4.800378 5.516679 5.290041 47 H 4.007629 4.731028 5.656762 5.990233 5.435545 48 H 2.667864 3.178205 3.938777 4.281115 3.911057 31 32 33 34 35 31 C 0.000000 32 H 6.376471 0.000000 33 H 2.972027 4.165193 0.000000 34 H 4.434413 4.966303 4.925179 0.000000 35 H 2.796647 7.125232 4.720383 3.515218 0.000000 36 H 7.805740 8.861595 8.518115 5.285748 5.201911 37 H 9.093273 8.518346 9.254946 5.684123 6.805444 38 H 11.009692 9.277422 10.904791 7.065686 8.938839 39 H 9.467755 7.466350 9.520717 5.037363 8.088527 40 H 7.143639 6.519995 7.581303 2.783169 5.628327 41 H 3.371841 5.124939 4.127952 3.185733 4.516324 42 H 3.388286 7.773967 4.646092 6.937071 6.028471 43 H 2.134547 7.863795 3.942476 6.556776 4.534101 44 H 2.799662 5.165071 2.694389 3.631120 2.580065 45 H 4.099121 4.604424 3.798660 2.526067 3.094570 46 H 4.288523 7.319738 6.177149 2.624131 3.062930 47 H 4.442095 8.545832 6.759367 3.894060 2.514813 48 H 3.111750 7.776605 5.647109 3.725548 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304716 0.000000 38 H 4.709147 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753667 4.298181 4.959722 2.479205 0.000000 41 H 8.257322 8.866642 10.172173 7.450063 5.536468 42 H 11.070701 12.230972 13.937753 11.671761 9.566059 43 H 9.655794 11.097053 13.091910 11.581397 9.260982 44 H 5.955739 7.009100 8.973031 8.261425 6.070470 45 H 4.829022 5.474556 7.277558 6.601041 4.538339 46 H 5.804406 6.861044 8.438292 6.353401 4.009241 47 H 5.388536 6.968909 8.867550 7.527491 5.132997 48 H 6.710718 8.105471 9.918238 8.070861 5.680688 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966489 4.506680 0.000000 45 H 4.552399 7.169194 6.066691 1.778073 0.000000 46 H 3.522743 6.479694 6.126836 4.755438 4.377609 47 H 4.896009 6.910723 6.020196 4.915418 4.848545 48 H 3.518281 5.183670 4.622097 4.442301 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932899916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000048 0.000013 -0.000021 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 4.22D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1361 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000040 -0.000002979 -0.000001243 2 9 -0.000000917 -0.000001355 -0.000000270 3 9 0.000001144 0.000002860 0.000000810 4 8 0.000000569 0.000000677 0.000000179 5 7 -0.000001826 0.000000781 0.000000862 6 7 -0.000002057 0.000001197 0.000001094 7 7 -0.000002711 0.000002156 0.000001720 8 7 0.000000396 -0.000000743 -0.000000561 9 7 0.000001273 0.000001226 0.000000181 10 6 -0.000002770 0.000002436 0.000001643 11 6 -0.000002638 0.000001171 0.000001337 12 6 -0.000001695 -0.000000345 0.000000387 13 6 -0.000000233 0.000000107 -0.000000020 14 6 0.000000590 -0.000001054 -0.000000604 15 6 0.000001788 -0.000000777 -0.000000812 16 6 0.000000705 -0.000001606 -0.000000762 17 6 0.000000142 -0.000002699 -0.000001124 18 6 0.000000439 -0.000001553 -0.000000608 19 6 0.000001045 0.000000854 -0.000000125 20 6 0.000000684 -0.000000900 -0.000000741 21 6 0.000000188 -0.000001448 -0.000000547 22 6 0.000000412 -0.000000916 -0.000000466 23 6 0.000001046 0.000000155 -0.000000184 24 6 0.000001390 0.000000705 0.000000109 25 6 0.000001171 0.000000213 -0.000000308 26 6 -0.000000064 0.000000433 0.000000134 27 6 0.000000541 0.000001465 0.000000480 28 6 0.000000380 0.000001894 0.000000769 29 6 0.000000161 0.000001184 0.000000318 30 6 -0.000000408 0.000000111 0.000000233 31 6 -0.000000518 -0.000000288 0.000000086 32 1 -0.000002831 0.000002936 0.000001964 33 1 -0.000002568 0.000000831 0.000000983 34 1 0.000000456 0.000000599 0.000000092 35 1 0.000000131 -0.000001710 -0.000000759 36 1 -0.000000013 -0.000003292 -0.000001393 37 1 -0.000000288 -0.000002309 -0.000000845 38 1 0.000000024 -0.000001306 -0.000000556 39 1 0.000001838 0.000001584 0.000000103 40 1 0.000001570 0.000000557 -0.000000187 41 1 0.000000845 0.000002036 0.000000572 42 1 0.000000098 0.000001500 0.000000602 43 1 -0.000000825 -0.000000460 0.000000030 44 1 -0.000001861 -0.000000926 0.000000160 45 1 -0.000001411 -0.000000517 0.000000126 46 1 0.000002310 -0.000000218 -0.000000714 47 1 0.000002301 -0.000001621 -0.000001330 48 1 0.000001959 -0.000000647 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001253 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 0.000000066 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 75 85 DE= -3.55D-11 DEPred=-3.82D-11 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00249 0.00315 0.00425 0.00605 Eigenvalues --- 0.00730 0.00996 0.01234 0.01450 0.01666 Eigenvalues --- 0.01738 0.01827 0.01933 0.02094 0.02108 Eigenvalues --- 0.02151 0.02157 0.02192 0.02193 0.02206 Eigenvalues --- 0.02210 0.02214 0.02231 0.02235 0.02249 Eigenvalues --- 0.02264 0.02269 0.02288 0.02305 0.02427 Eigenvalues --- 0.02494 0.02825 0.03129 0.03674 0.04458 Eigenvalues --- 0.04907 0.04985 0.05230 0.05455 0.05583 Eigenvalues --- 0.05661 0.05970 0.06731 0.07056 0.07101 Eigenvalues --- 0.07907 0.08488 0.08842 0.09442 0.12978 Eigenvalues --- 0.14602 0.15607 0.15688 0.15960 0.15985 Eigenvalues --- 0.15995 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16019 0.16077 0.16336 0.17511 0.17989 Eigenvalues --- 0.18979 0.20202 0.21971 0.21998 0.22463 Eigenvalues --- 0.22849 0.23044 0.23424 0.23738 0.24043 Eigenvalues --- 0.24492 0.24688 0.24813 0.24934 0.25018 Eigenvalues --- 0.25175 0.25379 0.25879 0.26613 0.27552 Eigenvalues --- 0.29138 0.29538 0.30303 0.30824 0.31337 Eigenvalues --- 0.33244 0.34115 0.34453 0.34586 0.34611 Eigenvalues --- 0.34698 0.34903 0.35187 0.35423 0.35494 Eigenvalues --- 0.35509 0.35515 0.35548 0.35574 0.35619 Eigenvalues --- 0.35777 0.35947 0.36109 0.36819 0.37986 Eigenvalues --- 0.39380 0.39599 0.40170 0.42456 0.42639 Eigenvalues --- 0.43103 0.43899 0.45735 0.45845 0.46386 Eigenvalues --- 0.46928 0.46998 0.47289 0.47575 0.47995 Eigenvalues --- 0.48278 0.49495 0.50391 0.50570 0.52537 Eigenvalues --- 0.53308 0.53785 0.54618 0.56998 0.60152 Eigenvalues --- 0.64564 0.68358 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.21971293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25156900D-03 Quartic linear search produced a step of -0.20554. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 -0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 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-0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A59 2.10164 0.00000 -0.00000 0.00000 0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 -0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D2 3.12096 -0.00000 -0.00000 -0.00001 -0.00001 3.12095 D3 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 -0.00000 0.00000 0.00000 -3.11260 D5 1.23696 0.00000 -0.00000 -0.00001 -0.00001 1.23694 D6 -0.88285 -0.00000 -0.00000 -0.00001 -0.00001 -0.88286 D7 -2.98104 0.00000 -0.00000 -0.00001 -0.00001 -2.98105 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 -0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07920 0.00000 -0.00000 -0.00000 -0.00000 -3.07921 D13 0.07110 -0.00000 -0.00000 -0.00000 -0.00000 0.07110 D14 -1.57203 0.00000 -0.00000 0.00001 0.00000 -1.57202 D15 2.57297 0.00000 -0.00000 0.00001 0.00001 2.57298 D16 0.52033 0.00000 -0.00000 0.00001 0.00001 0.52034 D17 1.49284 0.00000 -0.00000 0.00001 0.00001 1.49284 D18 -0.64535 0.00000 -0.00000 0.00001 0.00001 -0.64534 D19 -2.69799 0.00000 -0.00000 0.00001 0.00001 -2.69798 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 -0.00000 -0.00000 -0.00000 -0.00000 -3.13578 D24 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D25 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12766 0.00000 0.00000 0.00001 0.00001 -3.12765 D28 0.01258 -0.00000 -0.00000 0.00000 0.00000 0.01258 D29 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D30 0.94802 0.00000 0.00000 0.00000 0.00000 0.94803 D31 3.07504 0.00000 0.00000 0.00000 0.00000 3.07504 D32 -1.09253 -0.00000 0.00000 0.00000 0.00000 -1.09253 D33 3.06865 0.00000 0.00000 0.00000 0.00000 3.06865 D34 -1.08752 0.00000 0.00000 0.00000 0.00000 -1.08752 D35 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02810 D36 -1.10938 0.00000 0.00000 0.00000 0.00000 -1.10938 D37 1.01763 0.00000 0.00000 0.00000 0.00000 1.01763 D38 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D39 -1.00986 0.00000 -0.00000 -0.00000 -0.00000 -1.00986 D40 1.11321 0.00000 -0.00000 -0.00000 -0.00000 1.11321 D41 -3.10521 0.00000 -0.00000 -0.00000 -0.00000 -3.10521 D42 -3.12551 0.00000 -0.00000 -0.00000 -0.00000 -3.12551 D43 -1.00244 -0.00000 -0.00000 -0.00000 -0.00000 -1.00245 D44 1.06232 0.00000 -0.00000 -0.00000 -0.00000 1.06232 D45 1.05328 0.00000 -0.00000 -0.00000 -0.00000 1.05327 D46 -3.10684 -0.00000 -0.00000 -0.00000 -0.00000 -3.10685 D47 -1.04208 0.00000 -0.00000 -0.00000 -0.00000 -1.04208 D48 -0.02086 -0.00000 -0.00000 -0.00000 -0.00000 -0.02086 D49 -3.13084 -0.00000 -0.00000 -0.00000 -0.00000 -3.13084 D50 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 D51 -1.06186 -0.00000 0.00000 -0.00000 -0.00000 -1.06187 D52 -2.12299 0.00000 0.00000 -0.00000 -0.00000 -2.12299 D53 1.05022 0.00000 0.00000 -0.00000 -0.00000 1.05022 D54 1.01285 0.00000 -0.00000 0.00000 0.00000 1.01285 D55 3.10672 0.00000 -0.00000 0.00000 0.00000 3.10673 D56 -1.08298 0.00000 -0.00000 0.00000 0.00000 -1.08298 D57 -1.11987 -0.00000 -0.00000 0.00000 -0.00000 -1.11988 D58 0.97400 -0.00000 -0.00000 0.00000 -0.00000 0.97400 D59 3.06748 -0.00000 -0.00000 0.00000 -0.00000 3.06748 D60 3.09461 0.00000 -0.00000 0.00000 0.00000 3.09461 D61 -1.09471 0.00000 -0.00000 0.00000 0.00000 -1.09470 D62 0.99877 0.00000 -0.00000 0.00000 0.00000 0.99878 D63 2.35104 0.00000 0.00000 0.00004 0.00004 2.35108 D64 -0.81291 0.00000 0.00000 0.00003 0.00003 -0.81287 D65 -1.79300 0.00000 0.00000 0.00004 0.00004 -1.79296 D66 1.32624 0.00000 0.00000 0.00003 0.00003 1.32627 D67 0.28803 0.00000 0.00000 0.00004 0.00004 0.28807 D68 -2.87592 0.00000 0.00000 0.00003 0.00003 -2.87589 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D71 3.10500 -0.00000 0.00000 -0.00000 -0.00000 3.10500 D72 -0.02259 0.00000 0.00000 -0.00000 0.00000 -0.02259 D73 2.86152 0.00000 0.00001 -0.00003 -0.00001 2.86151 D74 -0.28123 0.00000 0.00001 -0.00003 -0.00001 -0.28124 D75 -0.29473 0.00000 0.00002 -0.00003 -0.00001 -0.29474 D76 2.84570 0.00000 0.00001 -0.00003 -0.00001 2.84569 D77 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D78 -0.03082 0.00000 0.00000 -0.00000 -0.00000 -0.03082 D79 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01135 D80 3.11193 0.00000 0.00000 -0.00000 -0.00000 3.11193 D81 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D82 0.00122 0.00000 -0.00000 0.00000 0.00000 0.00122 D83 0.00793 -0.00000 -0.00000 0.00000 0.00000 0.00793 D84 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D85 0.00694 0.00000 -0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 -0.00000 0.00000 0.00000 -3.11652 D88 0.01585 -0.00000 -0.00000 0.00000 0.00000 0.01585 D89 3.13871 0.00000 0.00000 -0.00000 0.00000 3.13871 D90 0.00094 -0.00000 0.00000 -0.00000 0.00000 0.00094 D91 0.00629 -0.00000 -0.00000 0.00000 0.00000 0.00629 D92 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D94 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 -0.00000 0.00000 -0.00000 0.00000 3.14080 D97 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 -0.00000 0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.626820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947475 6.664920 2 9 0 -2.011511 10.803131 2.889729 3 9 0 2.350444 9.529476 -0.057382 4 8 0 1.107025 8.410684 4.442219 5 7 0 1.134162 11.170702 5.057506 6 7 0 2.182707 10.901432 5.860920 7 7 0 2.701735 12.555609 4.412711 8 7 0 -0.483063 7.355947 6.490668 9 7 0 3.712690 4.224981 12.039360 10 6 0 3.095478 11.756042 5.439323 11 6 0 1.462211 12.152985 4.199063 12 6 0 -0.086755 10.392946 5.137921 13 6 0 -0.044994 9.172812 4.182697 14 6 0 -1.330244 8.307953 4.366114 15 6 0 -1.303570 7.079371 3.446960 16 6 0 -1.463250 7.860836 5.798744 17 6 0 -2.194702 7.255945 8.035822 18 6 0 -0.876000 7.013148 7.769669 19 6 0 2.938082 4.698278 11.320494 20 6 0 0.107475 6.424446 8.696818 21 6 0 -0.142979 6.372045 10.074300 22 6 0 0.779616 5.803847 10.938405 23 6 0 1.975769 5.285760 10.427668 24 6 0 2.242394 5.340209 9.055326 25 6 0 1.310165 5.907495 8.199274 26 6 0 0.061080 9.664470 2.744107 27 6 0 1.175296 9.353179 1.965818 28 6 0 1.265845 9.842500 0.671818 29 6 0 0.286644 10.641018 0.103425 30 6 0 -0.829849 10.957613 0.870881 31 6 0 -0.920231 10.467499 2.162847 32 1 0 4.075899 11.808819 5.890966 33 1 0 0.774562 12.537125 3.457949 34 1 0 0.973776 7.975264 5.303789 35 1 0 -2.195501 8.928240 4.118762 36 1 0 -2.751216 7.051440 8.938377 37 1 0 -1.057062 6.792623 10.479350 38 1 0 0.584421 5.766412 12.004042 39 1 0 3.171376 4.937431 8.667872 40 1 0 1.505795 5.947161 7.134008 41 1 0 1.965613 8.736375 2.373622 42 1 0 0.400010 11.002647 -0.911412 43 1 0 -1.629127 11.578421 0.483677 44 1 0 -0.935024 11.038169 4.903690 45 1 0 -0.171313 10.052921 6.171592 46 1 0 -0.415640 6.478939 3.655554 47 1 0 -2.191435 6.465186 3.611189 48 1 0 -1.283108 7.386005 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828279 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660527 4.226026 4.800438 0.000000 5 N 5.455287 3.837920 5.507727 2.827899 0.000000 6 N 5.987582 5.140924 6.077557 3.061638 1.348120 7 N 7.641805 5.254079 5.409493 4.441213 2.188838 8 N 2.555509 5.214018 7.458549 2.799463 4.384259 9 N 9.343828 12.639394 13.278726 9.056828 10.180281 10 C 7.260377 5.787038 5.977160 4.017409 2.082106 11 C 6.584052 3.950090 5.078295 3.766975 1.345147 12 C 4.072487 2.987859 5.803162 2.416294 1.449831 13 C 4.022183 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882763 2.440620 3.840137 15 C 3.723273 3.831198 5.624522 2.928124 5.027464 16 C 1.734123 4.173735 7.184903 2.957838 4.272142 17 C 1.716959 6.252867 9.556529 5.014858 5.939446 18 C 2.539534 6.282290 8.832020 4.117938 5.355542 19 C 8.188716 11.525863 12.375051 8.027789 9.185392 20 C 3.984517 7.575306 9.555530 4.800609 6.068412 21 C 4.696666 8.645461 10.901262 6.118733 7.058783 22 C 6.071688 9.877470 11.715595 7.007369 7.969555 23 C 6.755366 10.156786 11.317500 6.807750 8.011210 24 C 6.293534 9.271128 10.030110 5.656645 7.155795 25 C 4.977566 7.949343 9.075974 4.519146 6.132131 26 C 5.240824 2.369259 3.620463 2.355752 2.961766 27 C 6.417438 3.621010 2.346358 2.650570 3.586589 28 C 7.575750 4.072224 1.343901 4.036242 4.584291 29 C 7.801854 3.615423 2.349607 4.946974 5.053887 30 C 6.868944 2.344342 3.607701 4.795080 4.629318 31 C 5.549082 1.353477 4.062833 3.679102 3.618574 32 H 8.065720 6.861151 6.599655 4.739240 3.123406 33 H 6.731962 3.330437 4.887424 4.255212 2.134246 34 H 4.165584 4.768276 5.749169 0.974499 3.208926 35 H 2.834424 2.249353 6.202200 3.358447 4.122685 36 H 2.452827 7.156011 10.634439 6.078570 6.864812 37 H 4.417733 8.636984 11.407199 6.614253 7.305165 38 H 6.771103 10.732106 12.757643 8.027855 8.818329 39 H 7.120633 9.729115 9.893982 5.846466 7.485897 40 H 4.918527 7.346141 8.078521 3.670652 5.633414 41 H 6.582505 4.511692 2.585901 2.263260 3.717593 42 H 8.834313 4.505986 2.589167 5.989950 6.016245 43 H 7.291838 2.556634 4.508647 5.761175 5.359283 44 H 4.094780 2.295671 6.138623 3.359553 2.079124 45 H 3.531302 3.836636 6.740429 2.705886 2.048142 46 H 4.207399 4.672465 5.544627 2.582439 5.136146 47 H 3.481071 4.401209 6.593706 3.918599 5.940818 48 H 4.619238 3.528221 4.881592 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480332 6.441842 0.000000 9 N 9.224368 11.339628 7.628583 0.000000 10 C 1.319565 1.359512 5.768199 10.032862 0.000000 11 C 2.201651 1.320671 5.661018 11.374892 2.088868 12 C 2.435517 3.602599 3.348186 10.005471 3.474979 13 C 3.281343 4.363570 2.969786 10.016405 4.256143 14 C 4.615344 5.856757 2.477450 10.048908 5.712102 15 C 5.708720 6.853053 3.164472 10.350833 6.722528 16 C 4.747851 6.427214 1.301705 8.885667 6.006980 17 C 6.097661 8.073937 2.308075 7.753215 7.414760 18 C 5.302618 7.401907 1.381215 6.860045 6.610460 19 C 8.297992 10.464750 6.488040 1.157927 9.188307 20 C 5.691424 7.916749 2.466481 5.385889 6.925702 21 C 6.608838 8.853387 3.731775 4.830893 7.807563 22 C 7.330408 9.584650 4.877063 3.508253 8.428033 23 C 7.241118 9.463480 5.082470 2.596093 8.246325 24 C 6.413657 8.592256 4.250740 3.508555 7.413916 25 C 5.582888 7.776371 2.869323 4.832105 6.708962 26 C 3.968110 4.256288 4.434195 11.372072 4.565790 27 C 4.310891 4.309624 5.216642 11.585034 4.639621 28 C 5.374826 4.839114 6.565108 12.913736 5.453284 29 C 6.067258 5.297949 7.223642 13.977477 6.132262 30 C 5.829163 5.250737 6.683881 13.809342 6.075883 31 C 4.846882 4.747707 5.348168 12.568950 5.340557 32 H 2.099626 2.152036 6.400925 9.769814 1.080737 33 H 3.229959 2.150793 6.133808 12.303046 3.150014 34 H 3.214711 4.975884 1.978539 8.181332 4.337542 35 H 5.108552 6.101404 3.321217 10.943638 6.142865 36 H 6.974007 8.972860 3.350899 7.706299 8.280126 37 H 6.979134 9.173041 4.068955 5.637105 8.202499 38 H 8.164612 10.402140 5.836390 3.487595 9.234533 39 H 6.665265 8.738627 4.893298 3.488200 7.544716 40 H 5.159822 7.246193 2.520738 5.647900 6.256368 41 H 4.110456 4.391617 4.985144 10.808860 4.448989 42 H 7.003765 6.004657 8.298736 14.987765 6.940100 43 H 6.625944 5.928623 7.431465 14.701764 6.849224 44 H 3.264235 3.971109 4.035037 10.905896 4.128824 45 H 2.521487 4.196608 2.733618 9.136797 3.756163 46 H 5.583322 6.871479 2.968427 9.613097 6.584648 47 H 6.623797 7.853586 3.464591 10.531443 7.699785 48 H 6.029632 6.830788 4.169468 11.308878 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435057 2.956858 2.518797 1.506663 2.483360 17 C 7.216282 4.762567 4.810633 3.914175 4.677921 18 C 6.680897 4.355691 4.268616 3.669747 4.344309 19 C 10.414684 8.933259 8.936910 8.922543 9.254932 20 C 7.408189 5.334086 5.287159 4.936561 5.475490 21 C 8.397280 6.366997 6.524177 6.143348 6.765273 22 C 9.284192 7.446882 7.594044 7.342824 7.879618 23 C 9.285367 7.636674 7.628389 7.536963 7.918421 24 C 8.402732 6.804496 6.607837 6.599997 6.859470 25 C 7.418285 5.607365 5.350854 5.237086 5.548819 26 C 3.205117 2.506567 1.523982 2.531171 3.006495 27 C 3.592856 3.568770 2.536965 3.623761 3.675427 28 C 4.221180 4.698787 3.806975 4.768893 4.683823 29 C 4.521311 5.054415 4.348111 5.121331 5.137444 30 C 4.214173 4.367913 3.843129 4.414493 4.679888 31 C 3.558520 3.090518 2.553830 3.112256 3.643530 32 H 3.132467 4.460881 5.181552 6.618732 7.568324 33 H 1.081515 2.856864 3.537730 4.810495 5.840020 34 H 4.348832 2.645265 1.931026 2.509666 3.071929 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138786 5.719134 5.868590 4.950109 5.679096 37 H 8.632626 6.514192 6.807160 6.304166 7.042550 38 H 10.123069 8.306559 8.554132 8.274257 8.860702 39 H 8.657697 7.269018 6.957031 7.080263 7.202150 40 H 6.864988 5.126947 4.638966 4.612775 4.771662 41 H 3.906261 3.820706 2.739667 3.875080 3.819068 42 H 5.344951 6.099434 5.431047 6.173121 6.106528 43 H 4.867297 5.044426 4.688195 5.085135 5.397081 44 H 2.736065 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178590 2.765463 4.188989 46 H 6.001377 4.198217 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402289 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939358 3.765106 2.455004 2.421152 25 C 4.155708 3.758873 2.487236 3.722141 1.400446 26 C 3.861021 6.236328 5.758810 10.319623 6.777512 27 C 4.886751 7.252601 6.585457 10.596484 7.417821 28 C 6.136801 8.537811 7.935504 11.943773 8.799179 29 C 6.574815 8.974336 8.560635 12.967996 9.573817 30 C 5.854491 8.179336 7.946962 12.750334 9.092495 31 C 4.506585 6.813970 6.585662 11.490561 7.752112 32 H 6.802738 8.040491 7.144878 9.018547 7.253458 33 H 5.688128 7.593701 7.199277 11.311408 8.078093 34 H 2.489412 4.245077 3.229227 7.127263 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818105 2.734908 2.724663 4.588571 2.160815 38 H 6.861872 5.068433 4.649419 2.673550 3.405616 39 H 6.185300 5.879608 4.636445 2.673579 3.405810 40 H 3.776282 4.027389 2.685766 4.597589 2.150692 41 H 4.924950 7.180557 6.337318 9.863998 6.984304 42 H 7.639954 10.041080 9.638748 13.993084 10.647233 43 H 6.488289 8.720009 8.631025 13.624697 9.850630 44 H 3.342991 5.069739 4.941468 9.816850 6.063090 45 H 2.571644 3.923331 3.505802 8.053057 4.429483 46 H 2.756880 4.791195 4.174117 8.553918 5.068625 47 H 2.695087 4.494740 4.395861 9.426946 5.581243 48 H 3.437677 5.711749 5.399178 10.229330 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038248 9.086651 9.048549 7.955429 6.740469 27 C 8.739135 9.657206 9.422715 8.216067 7.123686 28 C 10.121044 11.043096 10.790945 9.565955 8.494047 29 C 10.854817 11.875943 11.752528 10.585843 9.433801 30 C 10.305443 11.423954 11.461832 10.391297 9.153617 31 C 8.942481 10.082140 10.175682 9.154101 7.887126 32 H 8.053429 8.508925 8.218425 7.430870 6.913985 33 H 9.089895 10.064506 10.129273 9.234758 8.168171 34 H 5.155117 6.041660 5.872952 4.756778 3.573886 35 H 6.798191 8.069738 8.394608 7.545763 6.169697 36 H 2.924859 4.245395 5.261179 5.279975 4.283655 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326864 9.130270 8.762107 7.500382 6.509255 42 H 11.934118 12.945647 12.796114 11.610058 10.478242 43 H 11.013402 12.183968 12.307551 11.286147 10.016450 44 H 7.009655 8.170428 8.489833 7.732970 6.498120 45 H 5.364772 6.456113 6.741659 6.029225 4.846733 46 H 6.425424 7.411093 7.280387 6.125307 4.893909 47 H 6.780609 7.934269 8.075954 7.110770 5.798513 48 H 7.825695 8.926541 8.915954 7.805380 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463556 6.245184 7.015543 7.070515 33 H 3.044794 3.539004 3.907031 3.884085 3.429565 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065968 36 H 7.287381 8.326589 9.605353 10.008499 9.167025 37 H 8.326568 9.166248 10.530211 11.147892 10.474801 38 H 10.060574 10.676140 12.062261 12.863714 12.365113 39 H 8.192059 8.270471 9.572232 10.686549 10.632284 40 H 5.931005 6.198417 7.549248 8.540943 8.353839 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917540 4.969180 4.034985 45 H 3.457247 4.471189 5.688341 6.113774 5.417535 46 H 3.347477 3.694258 4.800377 5.516677 5.290037 47 H 4.007627 4.731028 5.656761 5.990230 5.435541 48 H 2.667862 3.178205 3.938776 4.281112 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966295 4.925178 0.000000 35 H 2.796648 7.125229 4.720380 3.515219 0.000000 36 H 7.805753 8.861652 8.518154 5.285760 5.201912 37 H 9.093276 8.518379 9.254956 5.684134 6.805437 38 H 11.009692 9.277435 10.904788 7.065694 8.938834 39 H 9.467748 7.466280 9.520681 5.037353 8.088530 40 H 7.143633 6.519940 7.581275 2.783154 5.628332 41 H 3.371841 5.124932 4.127961 3.185735 4.516325 42 H 3.388286 7.773958 4.646098 6.937072 6.028473 43 H 2.134547 7.863789 3.942477 6.556776 4.534102 44 H 2.799662 5.165071 2.694386 3.631114 2.580061 45 H 4.099121 4.604425 3.798658 2.526058 3.094569 46 H 4.288519 7.319741 6.177155 2.624146 3.062930 47 H 4.442090 8.545834 6.759368 3.894072 2.514813 48 H 3.111744 7.776603 5.647111 3.725559 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304721 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294387 4.960129 4.302276 0.000000 40 H 4.753665 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866655 10.172186 7.450062 5.536463 42 H 11.070709 12.230978 13.937759 11.671760 9.566058 43 H 9.655806 11.097053 13.091908 11.581391 9.260978 44 H 5.955776 7.009104 8.973023 8.261392 6.070443 45 H 4.829067 5.474566 7.277552 6.601001 4.538303 46 H 5.804386 6.861050 8.438310 6.353444 4.009282 47 H 5.388505 6.968907 8.867562 7.527538 5.133042 48 H 6.710701 8.105473 9.918250 8.070896 5.680719 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966489 4.506680 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522745 6.479691 6.126832 4.755437 4.377612 47 H 4.896011 6.910720 6.020190 4.915415 4.848547 48 H 3.518284 5.183667 4.622091 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928355323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000033 -0.000012 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 3.55D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2386 2217. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000200 -0.000002937 -0.000001241 2 9 -0.000001044 -0.000001308 -0.000000246 3 9 0.000000991 0.000002913 0.000000927 4 8 0.000000357 0.000000846 0.000000319 5 7 -0.000002074 0.000000621 0.000000862 6 7 -0.000002061 0.000001450 0.000001222 7 7 -0.000002939 0.000002133 0.000001743 8 7 0.000000514 -0.000000917 -0.000000897 9 7 0.000001255 0.000001240 0.000000107 10 6 -0.000002612 0.000002269 0.000001612 11 6 -0.000002420 0.000001325 0.000001183 12 6 -0.000001505 -0.000000304 0.000000297 13 6 -0.000000028 0.000000059 -0.000000008 14 6 0.000000507 -0.000001144 -0.000000505 15 6 0.000001872 -0.000000889 -0.000000882 16 6 0.000000371 -0.000001498 -0.000000771 17 6 0.000000108 -0.000002547 -0.000001080 18 6 0.000000362 -0.000001553 -0.000000582 19 6 0.000001184 0.000000755 0.000000086 20 6 0.000000706 -0.000000939 -0.000000594 21 6 0.000000202 -0.000001512 -0.000000526 22 6 0.000000332 -0.000000857 -0.000000487 23 6 0.000000955 0.000000203 -0.000000209 24 6 0.000001351 0.000000715 -0.000000070 25 6 0.000001262 0.000000208 -0.000000305 26 6 -0.000000013 0.000000383 0.000000178 27 6 0.000000402 0.000001503 0.000000549 28 6 0.000000646 0.000001809 0.000000562 29 6 0.000000042 0.000001201 0.000000451 30 6 -0.000000469 0.000000114 0.000000174 31 6 -0.000000322 -0.000000345 0.000000041 32 1 -0.000002825 0.000002941 0.000002006 33 1 -0.000002587 0.000000797 0.000001042 34 1 0.000000549 0.000000589 0.000000011 35 1 0.000000137 -0.000001788 -0.000000756 36 1 0.000000036 -0.000003285 -0.000001373 37 1 -0.000000283 -0.000002251 -0.000000870 38 1 0.000000055 -0.000001283 -0.000000559 39 1 0.000001839 0.000001553 0.000000122 40 1 0.000001524 0.000000564 -0.000000205 41 1 0.000000873 0.000002036 0.000000597 42 1 0.000000129 0.000001503 0.000000580 43 1 -0.000000823 -0.000000462 0.000000031 44 1 -0.000001805 -0.000000913 0.000000185 45 1 -0.000001447 -0.000000553 0.000000136 46 1 0.000002241 -0.000000181 -0.000000745 47 1 0.000002302 -0.000001633 -0.000001315 48 1 0.000001953 -0.000000630 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 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 0.000000202 RMS 0.000000044 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= -2.59D-11 DEPred=-1.63D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00246 0.00297 0.00392 0.00576 Eigenvalues --- 0.00727 0.01006 0.01171 0.01388 0.01654 Eigenvalues --- 0.01740 0.01826 0.01932 0.02094 0.02101 Eigenvalues --- 0.02150 0.02158 0.02191 0.02201 0.02206 Eigenvalues --- 0.02213 0.02217 0.02224 0.02235 0.02251 Eigenvalues --- 0.02265 0.02270 0.02288 0.02300 0.02421 Eigenvalues --- 0.02494 0.02813 0.03120 0.03737 0.04477 Eigenvalues --- 0.04897 0.04999 0.05205 0.05490 0.05583 Eigenvalues --- 0.05664 0.05963 0.06731 0.07009 0.07884 Eigenvalues --- 0.08097 0.08535 0.08819 0.09401 0.13031 Eigenvalues --- 0.14446 0.15579 0.15681 0.15972 0.15985 Eigenvalues --- 0.15996 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16022 0.16075 0.16316 0.17568 0.18058 Eigenvalues --- 0.19140 0.20259 0.21943 0.22007 0.22401 Eigenvalues --- 0.22898 0.22995 0.23404 0.23712 0.24110 Eigenvalues --- 0.24542 0.24710 0.24856 0.24960 0.25067 Eigenvalues --- 0.25173 0.25330 0.25900 0.26521 0.27750 Eigenvalues --- 0.29050 0.29578 0.30354 0.30771 0.31361 Eigenvalues --- 0.33294 0.34126 0.34387 0.34586 0.34595 Eigenvalues --- 0.34704 0.34901 0.35125 0.35440 0.35495 Eigenvalues --- 0.35507 0.35521 0.35557 0.35608 0.35629 Eigenvalues --- 0.35785 0.35952 0.36127 0.36756 0.38453 Eigenvalues --- 0.39106 0.39575 0.40177 0.42427 0.42640 Eigenvalues --- 0.43127 0.43882 0.45745 0.45839 0.46385 Eigenvalues --- 0.46988 0.47012 0.47271 0.47641 0.48086 Eigenvalues --- 0.48765 0.49923 0.50402 0.51246 0.52579 Eigenvalues --- 0.53294 0.53769 0.54587 0.56814 0.60129 Eigenvalues --- 0.64550 0.68286 1.30533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.37938719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35358783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 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0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 0.00000 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D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000247 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.369509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947572 6.664955 2 9 0 -2.011520 10.803105 2.889708 3 9 0 2.350464 9.529476 -0.057371 4 8 0 1.107037 8.410709 4.442235 5 7 0 1.134137 11.170734 5.057496 6 7 0 2.182681 10.901489 5.860918 7 7 0 2.701691 12.555661 4.412696 8 7 0 -0.483060 7.355933 6.490667 9 7 0 3.712660 4.224875 12.039331 10 6 0 3.095441 11.756109 5.439317 11 6 0 1.462175 12.153014 4.199045 12 6 0 -0.086770 10.392961 5.137915 13 6 0 -0.044990 9.172820 4.182700 14 6 0 -1.330231 8.307946 4.366116 15 6 0 -1.303532 7.079353 3.446979 16 6 0 -1.463238 7.860850 5.798753 17 6 0 -2.194675 7.256035 8.035855 18 6 0 -0.875989 7.013174 7.769682 19 6 0 2.938060 4.698194 11.320473 20 6 0 0.107478 6.424444 8.696822 21 6 0 -0.142967 6.372045 10.074307 22 6 0 0.779620 5.803822 10.938403 23 6 0 1.975755 5.285704 10.427655 24 6 0 2.242371 5.340149 9.055312 25 6 0 1.310150 5.907462 8.199268 26 6 0 0.061085 9.664467 2.744107 27 6 0 1.175309 9.353183 1.965826 28 6 0 1.265859 9.842493 0.671821 29 6 0 0.286650 10.640994 0.103417 30 6 0 -0.829851 10.957582 0.870864 31 6 0 -0.920232 10.467480 2.162835 32 1 0 4.075859 11.808906 5.890965 33 1 0 0.774522 12.537134 3.457923 34 1 0 0.973784 7.975280 5.303799 35 1 0 -2.195494 8.928218 4.118750 36 1 0 -2.751182 7.051571 8.938424 37 1 0 -1.057036 6.792645 10.479365 38 1 0 0.584432 5.766390 12.004042 39 1 0 3.171339 4.937346 8.667849 40 1 0 1.505773 5.947124 7.134000 41 1 0 1.965631 8.736392 2.373639 42 1 0 0.400017 11.002614 -0.911423 43 1 0 -1.629134 11.578377 0.483651 44 1 0 -0.935048 11.038171 4.903682 45 1 0 -0.171321 10.052941 6.171589 46 1 0 -0.415597 6.478934 3.655590 47 1 0 -2.191391 6.465159 3.611207 48 1 0 -1.283063 7.385974 2.398803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828241 0.000000 3 F 8.713508 5.416116 0.000000 4 O 4.660511 4.226025 4.800438 0.000000 5 N 5.455219 3.837918 5.507725 2.827899 0.000000 6 N 5.987518 5.140924 6.077558 3.061643 1.348119 7 N 7.641736 5.254075 5.409496 4.441218 2.188839 8 N 2.555509 5.214028 7.458549 2.799471 4.384292 9 N 9.343829 12.639420 13.278726 9.056840 10.180362 10 C 7.260312 5.787035 5.977162 4.017415 2.082106 11 C 6.583983 3.950085 5.078295 3.766976 1.345148 12 C 4.072421 2.987861 5.803163 2.416292 1.449831 13 C 4.022156 2.863022 4.882991 1.405467 2.479368 14 C 2.842628 2.978213 5.882762 2.440620 3.840139 15 C 3.723316 3.831204 5.624523 2.928120 5.027464 16 C 1.734122 4.173729 7.184902 2.957837 4.272136 17 C 1.716959 6.252845 9.556523 5.014846 5.939401 18 C 2.539534 6.282288 8.832017 4.117936 5.355545 19 C 8.188716 11.525887 12.375051 8.027800 9.185466 20 C 3.984517 7.575315 9.555527 4.800613 6.068443 21 C 4.696666 8.645475 10.901259 6.118733 7.058810 22 C 6.071688 9.877488 11.715592 7.007372 7.969598 23 C 6.755367 10.156807 11.317499 6.807759 8.011274 24 C 6.293535 9.271146 10.030111 5.656660 7.155867 25 C 4.977567 7.949355 9.075975 4.519159 6.132189 26 C 5.240803 2.369259 3.620463 2.355751 2.961764 27 C 6.417425 3.621010 2.346358 2.650569 3.586587 28 C 7.575739 4.072224 1.343901 4.036242 4.584290 29 C 7.801838 3.615423 2.349607 4.946973 5.053885 30 C 6.868921 2.344342 3.607701 4.795079 4.629316 31 C 5.549055 1.353477 4.062833 3.679102 3.618572 32 H 8.065656 6.861149 6.599658 4.739247 3.123405 33 H 6.731892 3.330429 4.887422 4.255210 2.134246 34 H 4.165568 4.768277 5.749166 0.974498 3.208941 35 H 2.834418 2.249353 6.202196 3.358447 4.122689 36 H 2.452826 7.155982 10.634432 6.078555 6.864752 37 H 4.417732 8.636997 11.407195 6.614248 7.305174 38 H 6.771103 10.732127 12.757639 8.027855 8.818368 39 H 7.120634 9.729134 9.893985 5.846486 7.485984 40 H 4.918529 7.346149 8.078525 3.670673 5.633479 41 H 6.582496 4.511691 2.585901 2.263259 3.717591 42 H 8.834298 4.505986 2.589167 5.989950 6.016243 43 H 7.291812 2.556634 4.508647 5.761175 5.359281 44 H 4.094700 2.295678 6.138631 3.359553 2.079125 45 H 3.531230 3.836641 6.740427 2.705880 2.048142 46 H 4.207440 4.672472 5.544634 2.582436 5.136146 47 H 3.481140 4.401214 6.593705 3.918597 5.940818 48 H 4.619275 3.528231 4.881589 3.307306 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480372 6.441877 0.000000 9 N 9.224468 11.339737 7.628583 0.000000 10 C 1.319565 1.359512 5.768237 10.032977 0.000000 11 C 2.201651 1.320671 5.661048 11.374980 2.088868 12 C 2.435517 3.602599 3.348213 10.005524 3.474979 13 C 3.281347 4.363572 2.969798 10.016425 4.256146 14 C 4.615350 5.856760 2.477447 10.048903 5.712106 15 C 5.708723 6.853055 3.164444 10.350785 6.722531 16 C 4.747850 6.427210 1.301705 8.885666 6.006979 17 C 6.097617 8.073891 2.308075 7.753216 7.414716 18 C 5.302626 7.401912 1.381215 6.860045 6.610468 19 C 8.298085 10.464848 6.488040 1.157927 9.188413 20 C 5.691463 7.916786 2.466481 5.385890 6.925743 21 C 6.608868 8.853418 3.731778 4.830892 7.807596 22 C 7.330460 9.584703 4.877065 3.508253 8.428089 23 C 7.241198 9.463562 5.082470 2.596093 8.246415 24 C 6.413753 8.592350 4.250737 3.508555 7.414020 25 C 5.582965 7.776443 2.869319 4.832105 6.709044 26 C 3.968111 4.256288 4.434201 11.372087 4.565790 27 C 4.310893 4.309626 5.216645 11.585042 4.639623 28 C 5.374827 4.839115 6.565110 12.913743 5.453285 29 C 6.067257 5.297948 7.223644 13.977488 6.132260 30 C 5.829163 5.250734 6.683886 13.809360 6.075880 31 C 4.846881 4.747705 5.348175 12.568969 5.340555 32 H 2.099626 2.152036 6.400966 9.769947 1.080737 33 H 3.229958 2.150793 6.133832 12.303125 3.150014 34 H 3.214735 4.975904 1.978546 8.181343 4.337564 35 H 5.108558 6.101407 3.321220 10.943643 6.142871 36 H 6.973947 8.972795 3.350900 7.706302 8.280063 37 H 6.979142 9.173051 4.068962 5.637104 8.202507 38 H 8.164656 10.402188 5.836393 3.487596 9.234582 39 H 6.665381 8.738742 4.893293 3.488200 7.544846 40 H 5.159911 7.246273 2.520729 5.647899 6.256461 41 H 4.110459 4.391622 4.985146 10.808863 4.448993 42 H 7.003765 6.004656 8.298737 14.987775 6.940098 43 H 6.625942 5.928618 7.431471 14.701786 6.849220 44 H 3.264233 3.971110 4.035058 10.905947 4.128823 45 H 2.521483 4.196607 2.733651 9.136852 3.756160 46 H 5.583325 6.871484 2.968390 9.613033 6.584652 47 H 6.623801 7.853588 3.464558 10.531381 7.699788 48 H 6.029633 6.830789 4.169443 11.308828 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754997 2.547382 1.559966 0.000000 15 C 5.827245 3.914049 2.551043 1.534591 0.000000 16 C 5.435051 2.956849 2.518793 1.506663 2.483362 17 C 7.216237 4.762524 4.810615 3.914174 4.677941 18 C 6.680899 4.355689 4.268615 3.669745 4.344299 19 C 10.414765 8.933308 8.936927 8.922538 9.254886 20 C 7.408220 5.334106 5.287166 4.936558 5.475464 21 C 8.397308 6.367016 6.524183 6.143349 6.765254 22 C 9.284238 7.446912 7.594054 7.342824 7.879590 23 C 9.285435 7.636717 7.628405 7.536959 7.918380 24 C 8.402808 6.804544 6.607855 6.599989 6.859421 25 C 7.418344 5.607404 5.350869 5.237078 5.548776 26 C 3.205115 2.506568 1.523981 2.531171 3.006498 27 C 3.592856 3.568771 2.536965 3.623761 3.675428 28 C 4.221179 4.698788 3.806975 4.768892 4.683825 29 C 4.521308 5.054416 4.348110 5.121330 5.137448 30 C 4.214169 4.367915 3.843128 4.414492 4.679894 31 C 3.558517 3.090520 2.553830 3.112256 3.643535 32 H 3.132467 4.460881 5.181555 6.618738 7.568328 33 H 1.081515 2.856864 3.537726 4.810492 5.840018 34 H 4.348847 2.645274 1.931028 2.509661 3.071910 35 H 4.876915 2.762406 2.165314 1.092981 2.159902 36 H 8.138724 5.719079 5.868568 4.950109 5.679123 37 H 8.632636 6.514199 6.807162 6.304171 7.042543 38 H 10.123111 8.306587 8.554141 8.274258 8.860677 39 H 8.657789 7.269074 6.957052 7.080252 7.202093 40 H 6.865052 5.126989 4.638982 4.612763 4.771610 41 H 3.906262 3.820705 2.739666 3.875079 3.819066 42 H 5.344949 6.099436 5.431046 6.173120 6.106532 43 H 4.867293 5.044429 4.688195 5.085135 5.397087 44 H 2.736068 1.091208 2.188961 2.810564 4.234384 45 H 3.312030 1.091442 2.178589 2.765467 4.188989 46 H 6.001379 4.198217 2.769877 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169643 1.092016 48 H 5.788080 4.239790 2.812104 2.173149 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474246 4.227963 0.000000 21 C 4.715933 3.024273 2.501932 3.721214 1.401046 22 C 5.973089 4.402288 3.774171 2.455046 2.421080 23 C 6.315441 5.195710 4.263968 1.438166 2.789797 24 C 5.539915 4.939361 3.765106 2.455004 2.421152 25 C 4.155705 3.758876 2.487237 3.722141 1.400446 26 C 3.861018 6.236313 5.758808 10.319637 6.777517 27 C 4.886749 7.252591 6.585454 10.596491 7.417822 28 C 6.136799 8.537801 7.935501 11.943779 8.799179 29 C 6.574812 8.974324 8.560632 12.968006 9.573819 30 C 5.854487 8.179321 7.946960 12.750349 9.092500 31 C 4.506581 6.813953 6.585660 11.490579 7.752117 32 H 6.802738 8.040447 7.144888 9.018668 7.253504 33 H 5.688118 7.593655 7.199277 11.311479 8.078118 34 H 2.489408 4.245065 3.229224 7.127274 3.829907 35 H 2.120821 4.259097 4.328717 9.803636 5.703623 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818111 2.734903 2.724664 4.588571 2.160816 38 H 6.861875 5.068430 4.649420 2.673550 3.405616 39 H 6.185297 5.879612 4.636445 2.673580 3.405810 40 H 3.776276 4.027394 2.685766 4.597589 2.150692 41 H 4.924949 7.180550 6.337315 9.864000 6.984303 42 H 7.639951 10.041069 9.638745 13.993093 10.647234 43 H 6.488284 8.719992 8.631023 13.624716 9.850636 44 H 3.342978 5.069687 4.941462 9.816897 6.063106 45 H 2.571637 3.923281 3.505801 8.053109 4.429506 46 H 2.756881 4.791214 4.174102 8.553858 5.068590 47 H 2.695091 4.494775 4.395852 9.426888 5.581213 48 H 3.437678 5.711766 5.399169 10.229283 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038253 9.086659 9.048561 7.955442 6.740478 27 C 8.739135 9.657208 9.422720 8.216074 7.123691 28 C 10.121044 11.043097 10.790949 9.565960 8.494051 29 C 10.854820 11.875949 11.752536 10.585850 9.433805 30 C 10.305450 11.423965 11.461845 10.391308 9.153624 31 C 8.942489 10.082153 10.175697 9.154115 7.887135 32 H 8.053465 8.508987 8.218526 7.430989 6.914077 33 H 9.089919 10.064546 10.129332 9.234822 8.168219 34 H 5.155118 6.041663 5.872961 4.756793 3.573900 35 H 6.798201 8.069747 8.394612 7.545762 6.169695 36 H 2.924854 4.245393 5.261182 5.279981 4.283662 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326860 9.130267 8.762108 7.500387 6.509260 42 H 11.934121 12.945652 12.796121 11.610064 10.478245 43 H 11.013412 12.183982 12.307566 11.286160 10.016457 44 H 7.009670 8.170456 8.489873 7.733012 6.498152 45 H 5.364793 6.456146 6.741705 6.029277 4.846776 46 H 6.425393 7.411052 7.280332 6.125245 4.893853 47 H 6.780588 7.934234 8.075902 7.110708 5.798459 48 H 7.825677 8.926513 8.915913 7.805332 6.523508 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533511 5.463559 6.245186 7.015542 7.070513 33 H 3.044789 3.539001 3.907028 3.884080 3.429558 34 H 3.199750 3.616807 5.002700 5.884059 5.638983 35 H 2.742965 4.022187 4.969727 5.021707 4.065964 36 H 7.287362 8.326577 9.605342 10.008483 9.167004 37 H 8.326571 9.166246 10.530210 11.147895 10.474808 38 H 10.060582 10.676141 12.062263 12.863720 12.365125 39 H 8.192074 8.270481 9.572240 10.686557 10.632296 40 H 5.931014 6.198424 7.549253 8.540946 8.353843 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746472 3.990462 4.917548 4.969189 4.034994 45 H 3.457247 4.471187 5.688340 6.113775 5.417538 46 H 3.347484 3.694264 4.800385 5.516685 5.290046 47 H 4.007629 4.731028 5.656762 5.990231 5.435544 48 H 2.667865 3.178203 3.938776 4.281115 3.911059 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972022 4.165193 0.000000 34 H 4.434412 4.966319 4.925188 0.000000 35 H 2.796645 7.125235 4.720378 3.515218 0.000000 36 H 7.805730 8.861588 8.518092 5.285747 5.201909 37 H 9.093283 8.518386 9.254966 5.684131 6.805452 38 H 11.009706 9.277488 10.904827 7.065695 8.938846 39 H 9.467763 7.466430 9.520758 5.037372 8.088526 40 H 7.143641 6.520044 7.581326 2.783175 5.628324 41 H 3.371840 5.124938 4.127960 3.185732 4.516323 42 H 3.388286 7.773956 4.646094 6.937070 6.028469 43 H 2.134547 7.863786 3.942470 6.556776 4.534099 44 H 2.799670 5.165070 2.694390 3.631120 2.580066 45 H 4.099124 4.604422 3.798660 2.526064 3.094580 46 H 4.288528 7.319746 6.177155 2.624123 3.062931 47 H 4.442094 8.545838 6.759365 3.894055 2.514811 48 H 3.111752 7.776604 5.647109 3.725539 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709143 2.464195 0.000000 39 H 6.294396 4.960129 4.302277 0.000000 40 H 4.753674 4.298181 4.959721 2.479204 0.000000 41 H 8.257322 8.866649 10.172182 7.450071 5.536472 42 H 11.070695 12.230981 13.937764 11.671767 9.566060 43 H 9.655784 11.097064 13.091924 11.581404 9.260982 44 H 5.955709 7.009109 8.973049 8.261442 6.070476 45 H 4.829005 5.474574 7.277582 6.601060 4.538349 46 H 5.804413 6.861032 8.438272 6.353372 4.009217 47 H 5.388551 6.968902 8.867533 7.527464 5.132977 48 H 6.710726 8.105468 9.918226 8.070837 5.680668 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966498 4.506689 0.000000 45 H 4.552393 7.169195 6.066696 1.778073 0.000000 46 H 3.522749 6.479700 6.126841 4.755439 4.377607 47 H 4.896010 6.910722 6.020194 4.915417 4.848548 48 H 3.518278 5.183670 4.622100 4.442304 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359004 0.0722491 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925777857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000072 0.000021 -0.000014 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 3.55D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1518. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000000 -0.000003034 -0.000001340 2 9 -0.000000830 -0.000001331 -0.000000226 3 9 0.000001197 0.000002848 0.000000778 4 8 0.000000714 0.000000703 0.000000262 5 7 -0.000002192 0.000001082 0.000000936 6 7 -0.000001792 0.000001088 0.000000926 7 7 -0.000002665 0.000001812 0.000001660 8 7 0.000000558 -0.000000761 -0.000000284 9 7 0.000001178 0.000001324 0.000000064 10 6 -0.000002722 0.000002697 0.000001848 11 6 -0.000002888 0.000000955 0.000001379 12 6 -0.000001215 -0.000000525 0.000000105 13 6 -0.000000561 0.000000127 0.000000029 14 6 0.000000869 -0.000000838 -0.000000606 15 6 0.000001695 -0.000000763 -0.000000739 16 6 0.000000465 -0.000001725 -0.000000675 17 6 0.000000169 -0.000002745 -0.000001165 18 6 0.000000533 -0.000001519 -0.000000770 19 6 0.000001354 0.000000643 0.000000176 20 6 0.000000598 -0.000000917 -0.000000502 21 6 0.000000169 -0.000001401 -0.000000851 22 6 0.000000425 -0.000000935 -0.000000536 23 6 0.000000904 0.000000228 -0.000000202 24 6 0.000001290 0.000000797 -0.000000092 25 6 0.000001138 0.000000160 -0.000000255 26 6 -0.000000046 0.000000426 0.000000037 27 6 0.000000722 0.000001378 0.000000406 28 6 0.000000137 0.000001964 0.000000850 29 6 0.000000290 0.000001168 0.000000262 30 6 -0.000000356 0.000000040 0.000000295 31 6 -0.000000732 -0.000000141 0.000000042 32 1 -0.000002791 0.000002925 0.000001986 33 1 -0.000002548 0.000000933 0.000001014 34 1 0.000000435 0.000000505 0.000000118 35 1 0.000000104 -0.000001638 -0.000000795 36 1 0.000000055 -0.000003312 -0.000001363 37 1 -0.000000287 -0.000002273 -0.000000860 38 1 0.000000051 -0.000001309 -0.000000494 39 1 0.000001858 0.000001586 0.000000153 40 1 0.000001538 0.000000592 -0.000000205 41 1 0.000000817 0.000002060 0.000000567 42 1 0.000000102 0.000001499 0.000000629 43 1 -0.000000831 -0.000000455 0.000000063 44 1 -0.000002013 -0.000000842 -0.000000012 45 1 -0.000001502 -0.000000581 0.000000269 46 1 0.000002347 -0.000000205 -0.000000707 47 1 0.000002288 -0.000001644 -0.000001319 48 1 0.000001969 -0.000000649 -0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001258 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 0.000000090 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 75 87 DE= 3.50D-11 DEPred=-2.37D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00244 0.00309 0.00411 0.00603 Eigenvalues --- 0.00732 0.00993 0.01209 0.01437 0.01659 Eigenvalues --- 0.01750 0.01831 0.01937 0.02094 0.02110 Eigenvalues --- 0.02151 0.02158 0.02192 0.02202 0.02207 Eigenvalues --- 0.02212 0.02214 0.02229 0.02235 0.02251 Eigenvalues --- 0.02263 0.02269 0.02287 0.02307 0.02419 Eigenvalues --- 0.02493 0.02833 0.03152 0.03651 0.04463 Eigenvalues --- 0.04902 0.04977 0.05228 0.05476 0.05575 Eigenvalues --- 0.05660 0.05975 0.06709 0.06827 0.07092 Eigenvalues --- 0.07916 0.08490 0.08834 0.09429 0.12891 Eigenvalues --- 0.14257 0.15577 0.15676 0.15956 0.15984 Eigenvalues --- 0.15996 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16016 0.16069 0.16309 0.17505 0.18031 Eigenvalues --- 0.19004 0.20092 0.21843 0.22001 0.22301 Eigenvalues --- 0.22781 0.23035 0.23391 0.23732 0.24067 Eigenvalues --- 0.24479 0.24722 0.24833 0.24924 0.25044 Eigenvalues --- 0.25154 0.25361 0.25869 0.26517 0.27660 Eigenvalues --- 0.29145 0.29525 0.30337 0.30773 0.31285 Eigenvalues --- 0.33279 0.34110 0.34441 0.34596 0.34622 Eigenvalues --- 0.34713 0.34884 0.35181 0.35436 0.35495 Eigenvalues --- 0.35497 0.35510 0.35553 0.35582 0.35628 Eigenvalues --- 0.35788 0.35950 0.36119 0.36625 0.37858 Eigenvalues --- 0.39126 0.39541 0.40235 0.42421 0.42642 Eigenvalues --- 0.43065 0.43922 0.45670 0.45840 0.46426 Eigenvalues --- 0.46948 0.47047 0.47288 0.47599 0.47994 Eigenvalues --- 0.48345 0.49659 0.50365 0.50697 0.52412 Eigenvalues --- 0.53297 0.53765 0.54651 0.56964 0.60143 Eigenvalues --- 0.64610 0.68370 1.30388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.37760838D-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: 0.39506 0.60494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000150 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.884732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947513 6.664935 2 9 0 -2.011513 10.803122 2.889722 3 9 0 2.350450 9.529473 -0.057379 4 8 0 1.107030 8.410694 4.442226 5 7 0 1.134153 11.170715 5.057501 6 7 0 2.182699 10.901455 5.860917 7 7 0 2.701718 12.555630 4.412702 8 7 0 -0.483062 7.355942 6.490668 9 7 0 3.712677 4.224937 12.039349 10 6 0 3.095464 11.756070 5.439318 11 6 0 1.462197 12.152997 4.199054 12 6 0 -0.086760 10.392953 5.137918 13 6 0 -0.044992 9.172815 4.182698 14 6 0 -1.330238 8.307951 4.366116 15 6 0 -1.303556 7.079364 3.446968 16 6 0 -1.463245 7.860842 5.798748 17 6 0 -2.194692 7.255980 8.035835 18 6 0 -0.875996 7.013158 7.769675 19 6 0 2.938073 4.698243 11.320486 20 6 0 0.107476 6.424445 8.696820 21 6 0 -0.142977 6.372039 10.074302 22 6 0 0.779614 5.803831 10.938404 23 6 0 1.975763 5.285737 10.427664 24 6 0 2.242387 5.340190 9.055322 25 6 0 1.310161 5.907488 8.199273 26 6 0 0.061082 9.664469 2.744107 27 6 0 1.175301 9.353179 1.965821 28 6 0 1.265850 9.842496 0.671818 29 6 0 0.286646 10.641007 0.103422 30 6 0 -0.829849 10.957601 0.870875 31 6 0 -0.920230 10.467492 2.162843 32 1 0 4.075885 11.808855 5.890962 33 1 0 0.774546 12.537129 3.457938 34 1 0 0.973779 7.975270 5.303793 35 1 0 -2.195497 8.928233 4.118759 36 1 0 -2.751204 7.051491 8.938396 37 1 0 -1.057057 6.792621 10.479355 38 1 0 0.584420 5.766393 12.004041 39 1 0 3.171366 4.937407 8.667864 40 1 0 1.505791 5.947156 7.134007 41 1 0 1.965620 8.736380 2.373628 42 1 0 0.400012 11.002633 -0.911416 43 1 0 -1.629129 11.578404 0.483668 44 1 0 -0.935033 11.038170 4.903687 45 1 0 -0.171314 10.052930 6.171591 46 1 0 -0.415623 6.478938 3.655568 47 1 0 -2.191418 6.465176 3.611198 48 1 0 -1.283093 7.385993 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660521 4.226026 4.800438 0.000000 5 N 5.455262 3.837917 5.507727 2.827900 0.000000 6 N 5.987559 5.140922 6.077557 3.061640 1.348119 7 N 7.641779 5.254074 5.409495 4.441216 2.188838 8 N 2.555509 5.214022 7.458549 2.799466 4.384273 9 N 9.343828 12.639404 13.278727 9.056834 10.180315 10 C 7.260354 5.787034 5.977161 4.017413 2.082106 11 C 6.584026 3.950085 5.078297 3.766977 1.345147 12 C 4.072462 2.987858 5.803163 2.416293 1.449831 13 C 4.022173 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882762 2.440620 3.840138 15 C 3.723289 3.831200 5.624522 2.928122 5.027464 16 C 1.734122 4.173732 7.184903 2.957838 4.272141 17 C 1.716959 6.252859 9.556527 5.014854 5.939430 18 C 2.539534 6.282289 8.832019 4.117938 5.355545 19 C 8.188716 11.525872 12.375052 8.027794 9.185424 20 C 3.984517 7.575309 9.555529 4.800611 6.068426 21 C 4.696666 8.645468 10.901263 6.118735 7.058800 22 C 6.071688 9.877478 11.715596 7.007372 7.969578 23 C 6.755366 10.156794 11.317500 6.807754 8.011237 24 C 6.293534 9.271133 10.030109 5.656649 7.155821 25 C 4.977566 7.949345 9.075973 4.519149 6.132151 26 C 5.240816 2.369259 3.620463 2.355752 2.961765 27 C 6.417433 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036242 4.584291 29 C 7.801848 3.615423 2.349607 4.946974 5.053885 30 C 6.868935 2.344342 3.607701 4.795079 4.629316 31 C 5.549072 1.353477 4.062833 3.679102 3.618572 32 H 8.065698 6.861148 6.599657 4.739244 3.123406 33 H 6.731936 3.330431 4.887425 4.255213 2.134246 34 H 4.165578 4.768276 5.749168 0.974498 3.208933 35 H 2.834422 2.249353 6.202198 3.358447 4.122686 36 H 2.452827 7.156000 10.634436 6.078564 6.864791 37 H 4.417732 8.636992 11.407201 6.614255 7.305177 38 H 6.771103 10.732116 12.757645 8.027858 8.818352 39 H 7.120634 9.729120 9.893981 5.846471 7.485926 40 H 4.918529 7.346140 8.078519 3.670655 5.633432 41 H 6.582502 4.511691 2.585901 2.263260 3.717593 42 H 8.834307 4.505986 2.589167 5.989951 6.016244 43 H 7.291827 2.556634 4.508647 5.761175 5.359280 44 H 4.094750 2.295672 6.138627 3.359553 2.079124 45 H 3.531276 3.836637 6.740428 2.705884 2.048142 46 H 4.207415 4.672467 5.544628 2.582437 5.136146 47 H 3.481096 4.401212 6.593705 3.918597 5.940818 48 H 4.619251 3.528225 4.881591 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480350 6.441857 0.000000 9 N 9.224411 11.339675 7.628583 0.000000 10 C 1.319565 1.359512 5.768216 10.032912 0.000000 11 C 2.201651 1.320671 5.661030 11.374929 2.088868 12 C 2.435517 3.602599 3.348197 10.005493 3.474979 13 C 3.281344 4.363571 2.969791 10.016413 4.256144 14 C 4.615346 5.856758 2.477449 10.048906 5.712104 15 C 5.708721 6.853053 3.164461 10.350814 6.722530 16 C 4.747852 6.427213 1.301705 8.885667 6.006981 17 C 6.097647 8.073921 2.308075 7.753216 7.414746 18 C 5.302624 7.401911 1.381215 6.860045 6.610466 19 C 8.298031 10.464792 6.488041 1.157927 9.188353 20 C 5.691442 7.916766 2.466481 5.385890 6.925721 21 C 6.608857 8.853406 3.731777 4.830893 7.807584 22 C 7.330436 9.584678 4.877064 3.508254 8.428063 23 C 7.241153 9.463515 5.082470 2.596093 8.246365 24 C 6.413693 8.592292 4.250739 3.508555 7.413955 25 C 5.582915 7.776397 2.869321 4.832105 6.708992 26 C 3.968110 4.256287 4.434198 11.372079 4.565789 27 C 4.310891 4.309625 5.216643 11.585038 4.639622 28 C 5.374826 4.839114 6.565109 12.913740 5.453284 29 C 6.067256 5.297947 7.223643 13.977482 6.132260 30 C 5.829161 5.250734 6.683883 13.809349 6.075880 31 C 4.846880 4.747704 5.348171 12.568958 5.340555 32 H 2.099626 2.152036 6.400943 9.769872 1.080737 33 H 3.229959 2.150793 6.133819 12.303080 3.150014 34 H 3.214722 4.975893 1.978542 8.181337 4.337553 35 H 5.108554 6.101404 3.321218 10.943641 6.142867 36 H 6.973987 8.972837 3.350900 7.706301 8.280105 37 H 6.979148 9.173055 4.068959 5.637105 8.202514 38 H 8.164640 10.402169 5.836392 3.487596 9.234564 39 H 6.665305 8.738667 4.893295 3.488200 7.544762 40 H 5.159849 7.246217 2.520734 5.647900 6.256397 41 H 4.110457 4.391621 4.985145 10.808862 4.448992 42 H 7.003764 6.004655 8.298736 14.987769 6.940098 43 H 6.625941 5.928618 7.431467 14.701773 6.849220 44 H 3.264235 3.971109 4.035045 10.905917 4.128824 45 H 2.521486 4.196607 2.733631 9.136820 3.756162 46 H 5.583323 6.871481 2.968413 9.613073 6.584650 47 H 6.623798 7.853586 3.464576 10.531417 7.699786 48 H 6.029633 6.830789 4.169458 11.308859 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754995 2.547381 1.559965 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435055 2.956855 2.518796 1.506663 2.483360 17 C 7.216266 4.762551 4.810626 3.914175 4.677928 18 C 6.680899 4.355691 4.268616 3.669746 4.344304 19 C 10.414719 8.933279 8.936917 8.922541 9.254914 20 C 7.408203 5.334095 5.287162 4.936560 5.475479 21 C 8.397297 6.367009 6.524182 6.143349 6.765265 22 C 9.284216 7.446897 7.594050 7.342825 7.879606 23 C 9.285397 7.636692 7.628396 7.536961 7.918405 24 C 8.402760 6.804512 6.607842 6.599994 6.859451 25 C 7.418306 5.607377 5.350858 5.237083 5.548803 26 C 3.205116 2.506567 1.523982 2.531171 3.006495 27 C 3.592857 3.568771 2.536965 3.623761 3.675427 28 C 4.221180 4.698787 3.806975 4.768892 4.683823 29 C 4.521309 5.054415 4.348111 5.121330 5.137445 30 C 4.214170 4.367913 3.843128 4.414492 4.679890 31 C 3.558517 3.090518 2.553830 3.112255 3.643532 32 H 3.132467 4.460881 5.181553 6.618735 7.568326 33 H 1.081515 2.856864 3.537729 4.810494 5.840019 34 H 4.348840 2.645269 1.931027 2.509664 3.071921 35 H 4.876913 2.762402 2.165313 1.092981 2.159902 36 H 8.138763 5.719113 5.868582 4.950109 5.679105 37 H 8.632639 6.514201 6.807164 6.304169 7.042545 38 H 10.123094 8.306575 8.554138 8.274258 8.860691 39 H 8.657729 7.269036 6.957037 7.080258 7.202129 40 H 6.865006 5.126957 4.638968 4.612769 4.771643 41 H 3.906263 3.820706 2.739667 3.875079 3.819067 42 H 5.344950 6.099435 5.431046 6.173121 6.106529 43 H 4.867293 5.044426 4.688195 5.085135 5.397083 44 H 2.736066 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001377 4.198216 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722142 1.400446 26 C 3.861020 6.236323 5.758810 10.319629 6.777514 27 C 4.886750 7.252597 6.585456 10.596488 7.417822 28 C 6.136800 8.537807 7.935503 11.943776 8.799179 29 C 6.574814 8.974331 8.560634 12.968001 9.573818 30 C 5.854489 8.179330 7.946961 12.750340 9.092497 31 C 4.506584 6.813963 6.585662 11.490569 7.752114 32 H 6.802739 8.040477 7.144885 9.018600 7.253480 33 H 5.688124 7.593685 7.199279 11.311439 8.078105 34 H 2.489410 4.245073 3.229226 7.127268 3.829905 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601515 2.936596 37 H 4.818108 2.734905 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185299 5.879610 4.636445 2.673580 3.405810 40 H 3.776279 4.027392 2.685767 4.597589 2.150692 41 H 4.924950 7.180555 6.337317 9.864000 6.984304 42 H 7.639953 10.041076 9.638747 13.993088 10.647234 43 H 6.488286 8.720002 8.631024 13.624705 9.850632 44 H 3.342986 5.069719 4.941466 9.816870 6.063097 45 H 2.571642 3.923313 3.505803 8.053079 4.429493 46 H 2.756881 4.791202 4.174111 8.553895 5.068612 47 H 2.695087 4.494752 4.395855 9.426921 5.581230 48 H 3.437677 5.711755 5.399175 10.229312 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038252 9.086656 9.048554 7.955433 6.740471 27 C 8.739137 9.657209 9.422717 8.216068 7.123686 28 C 10.121046 11.043098 10.790947 9.565956 8.494047 29 C 10.854820 11.875948 11.752532 10.585844 9.433801 30 C 10.305448 11.423960 11.461837 10.391300 9.153618 31 C 8.942486 10.082147 10.175688 9.154105 7.887128 32 H 8.053453 8.508959 8.218470 7.430916 6.914019 33 H 9.089910 10.064527 10.129299 9.234782 8.168188 34 H 5.155119 6.041663 5.872956 4.756783 3.573889 35 H 6.798196 8.069742 8.394610 7.545762 6.169696 36 H 2.924856 4.245393 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326865 9.130271 8.762108 7.500383 6.509255 42 H 11.934121 12.945651 12.796117 11.610059 10.478241 43 H 11.013408 12.183975 12.307557 11.286151 10.016451 44 H 7.009665 8.170443 8.489849 7.732984 6.498130 45 H 5.364785 6.456130 6.741678 6.029243 4.846747 46 H 6.425411 7.411077 7.280366 6.125284 4.893888 47 H 6.780597 7.934252 8.075932 7.110746 5.798492 48 H 7.825688 8.926530 8.915938 7.805362 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463558 6.245184 7.015541 7.070512 33 H 3.044793 3.539005 3.907031 3.884083 3.429561 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287374 8.326584 9.605349 10.008493 9.167017 37 H 8.326573 9.166250 10.530214 11.147897 10.474807 38 H 10.060580 10.676144 12.062265 12.863720 12.365120 39 H 8.192062 8.270472 9.572233 10.686549 10.632286 40 H 5.931004 6.198416 7.549246 8.540941 8.353837 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471188 5.688341 6.113774 5.417535 46 H 3.347478 3.694258 4.800378 5.516679 5.290040 47 H 4.007628 4.731028 5.656761 5.990231 5.435543 48 H 2.667864 3.178205 3.938776 4.281113 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966306 4.925184 0.000000 35 H 2.796646 7.125231 4.720378 3.515218 0.000000 36 H 7.805744 8.861631 8.518131 5.285755 5.201911 37 H 9.093282 8.518394 9.254969 5.684136 6.805444 38 H 11.009700 9.277468 10.904811 7.065697 8.938840 39 H 9.467751 7.466334 9.520707 5.037358 8.088527 40 H 7.143632 6.519973 7.581289 2.783157 5.628328 41 H 3.371841 5.124935 4.127963 3.185734 4.516324 42 H 3.388286 7.773956 4.646096 6.937071 6.028471 43 H 2.134547 7.863785 3.942472 6.556776 4.534100 44 H 2.799664 5.165071 2.694388 3.631116 2.580061 45 H 4.099122 4.604424 3.798659 2.526061 3.094573 46 H 4.288522 7.319743 6.177154 2.624136 3.062930 47 H 4.442092 8.545836 6.759367 3.894064 2.514813 48 H 3.111748 7.776604 5.647111 3.725551 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959722 2.479204 0.000000 41 H 8.257327 8.866656 10.172188 7.450063 5.536463 42 H 11.070704 12.230982 13.937764 11.671760 9.566056 43 H 9.655797 11.097060 13.091917 11.581393 9.260976 44 H 5.955751 7.009112 8.973038 8.261407 6.070450 45 H 4.829045 5.474576 7.277569 6.601020 4.538315 46 H 5.804397 6.861042 8.438294 6.353418 4.009259 47 H 5.388521 6.968900 8.867547 7.527509 5.133018 48 H 6.710710 8.105470 9.918240 8.070874 5.680701 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552396 7.169194 6.066693 1.778074 0.000000 46 H 3.522745 6.479693 6.126834 4.755437 4.377610 47 H 4.896010 6.910721 6.020193 4.915415 4.848547 48 H 3.518282 5.183668 4.622095 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927002071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000039 -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 3.55D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000020 -0.000002854 -0.000001198 2 9 -0.000001045 -0.000001312 -0.000000261 3 9 0.000001030 0.000002909 0.000000926 4 8 0.000000423 0.000000888 0.000000247 5 7 -0.000001998 0.000000769 0.000000811 6 7 -0.000002029 0.000001427 0.000001225 7 7 -0.000003016 0.000002209 0.000001699 8 7 0.000000612 -0.000001076 -0.000000500 9 7 0.000001328 0.000001163 0.000000200 10 6 -0.000002618 0.000002181 0.000001704 11 6 -0.000002503 0.000001198 0.000001138 12 6 -0.000001418 -0.000000295 0.000000272 13 6 -0.000000034 -0.000000029 0.000000016 14 6 0.000000520 -0.000001134 -0.000000658 15 6 0.000001844 -0.000000886 -0.000000907 16 6 0.000000424 -0.000001523 -0.000000736 17 6 0.000000240 -0.000002588 -0.000001134 18 6 0.000000443 -0.000001493 -0.000000777 19 6 0.000000852 0.000000986 -0.000000273 20 6 0.000000612 -0.000000904 -0.000000609 21 6 0.000000218 -0.000001426 -0.000000610 22 6 0.000000548 -0.000000962 -0.000000517 23 6 0.000001080 0.000000114 -0.000000079 24 6 0.000001348 0.000000684 0.000000109 25 6 0.000001211 0.000000154 -0.000000268 26 6 -0.000000012 0.000000391 0.000000180 27 6 0.000000493 0.000001505 0.000000481 28 6 0.000000547 0.000001847 0.000000600 29 6 0.000000063 0.000001175 0.000000484 30 6 -0.000000455 0.000000092 0.000000138 31 6 -0.000000406 -0.000000281 -0.000000005 32 1 -0.000002805 0.000002951 0.000002019 33 1 -0.000002564 0.000000792 0.000001089 34 1 0.000000491 0.000000560 0.000000079 35 1 0.000000110 -0.000001742 -0.000000754 36 1 0.000000032 -0.000003265 -0.000001364 37 1 -0.000000283 -0.000002246 -0.000000861 38 1 0.000000030 -0.000001269 -0.000000574 39 1 0.000001798 0.000001563 0.000000117 40 1 0.000001522 0.000000566 -0.000000197 41 1 0.000000871 0.000002042 0.000000599 42 1 0.000000121 0.000001501 0.000000586 43 1 -0.000000817 -0.000000474 0.000000033 44 1 -0.000001854 -0.000000900 0.000000152 45 1 -0.000001480 -0.000000580 0.000000196 46 1 0.000002268 -0.000000194 -0.000000710 47 1 0.000002291 -0.000001624 -0.000001312 48 1 0.000001948 -0.000000614 -0.000000794 ------------------------------------------------------------------- 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 0.000000380 RMS 0.000000072 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 75 88 DE= -6.37D-12 DEPred=-3.88D-11 R= 1.64D-01 Trust test= 1.64D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00062 0.00235 0.00256 0.00405 0.00675 Eigenvalues --- 0.00735 0.00986 0.01189 0.01367 0.01656 Eigenvalues --- 0.01740 0.01824 0.01929 0.02092 0.02105 Eigenvalues --- 0.02150 0.02158 0.02193 0.02202 0.02206 Eigenvalues --- 0.02209 0.02213 0.02228 0.02235 0.02253 Eigenvalues --- 0.02264 0.02271 0.02285 0.02300 0.02426 Eigenvalues --- 0.02494 0.02810 0.03116 0.03754 0.04500 Eigenvalues --- 0.04881 0.05002 0.05189 0.05466 0.05580 Eigenvalues --- 0.05665 0.05961 0.06746 0.06979 0.07852 Eigenvalues --- 0.08403 0.08543 0.08829 0.09483 0.13052 Eigenvalues --- 0.13921 0.15626 0.15726 0.15971 0.15989 Eigenvalues --- 0.15996 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16033 0.16074 0.16284 0.17495 0.17999 Eigenvalues --- 0.19017 0.20209 0.21961 0.21997 0.22514 Eigenvalues --- 0.22893 0.23029 0.23279 0.23730 0.24134 Eigenvalues --- 0.24633 0.24761 0.24824 0.24960 0.25037 Eigenvalues --- 0.25162 0.25318 0.25899 0.26515 0.27826 Eigenvalues --- 0.29261 0.29562 0.30376 0.31026 0.31236 Eigenvalues --- 0.33319 0.34175 0.34482 0.34592 0.34623 Eigenvalues --- 0.34716 0.34981 0.35209 0.35439 0.35491 Eigenvalues --- 0.35507 0.35529 0.35558 0.35606 0.35641 Eigenvalues --- 0.35789 0.35955 0.36136 0.37371 0.38368 Eigenvalues --- 0.39118 0.39699 0.40278 0.42455 0.42649 Eigenvalues --- 0.43165 0.44010 0.45674 0.45841 0.46506 Eigenvalues --- 0.46986 0.47023 0.47291 0.47652 0.48096 Eigenvalues --- 0.48664 0.49567 0.50420 0.52189 0.52893 Eigenvalues --- 0.53746 0.53853 0.54738 0.57053 0.60150 Eigenvalues --- 0.64635 0.68380 1.30505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.17664276D-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: 0.52027 0.47973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 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2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01135 D80 3.11193 -0.00000 0.00000 -0.00000 -0.00000 3.11193 D81 -3.13252 0.00000 -0.00000 0.00000 0.00000 -3.13252 D82 0.00122 0.00000 -0.00000 0.00000 0.00000 0.00122 D83 0.00793 0.00000 -0.00000 0.00000 0.00000 0.00793 D84 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D85 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 -0.00000 0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 -0.00000 0.00000 -0.00000 0.01585 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 0.00000 -0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 -0.00000 0.00000 0.00000 0.00629 D92 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D93 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D94 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 -0.00000 0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 -0.00000 0.00000 -0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 -0.00000 0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.396267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947540 6.664944 2 9 0 -2.011515 10.803112 2.889716 3 9 0 2.350460 9.529477 -0.057374 4 8 0 1.107036 8.410702 4.442231 5 7 0 1.134143 11.170728 5.057497 6 7 0 2.182693 10.901476 5.860910 7 7 0 2.701697 12.555654 4.412694 8 7 0 -0.483059 7.355938 6.490669 9 7 0 3.712664 4.224898 12.039342 10 6 0 3.095451 11.756097 5.439309 11 6 0 1.462178 12.153012 4.199049 12 6 0 -0.086764 10.392957 5.137916 13 6 0 -0.044989 9.172818 4.182700 14 6 0 -1.330232 8.307949 4.366117 15 6 0 -1.303541 7.079358 3.446975 16 6 0 -1.463240 7.860846 5.798751 17 6 0 -2.194683 7.256005 8.035845 18 6 0 -0.875991 7.013165 7.769679 19 6 0 2.938063 4.698213 11.320481 20 6 0 0.107478 6.424443 8.696822 21 6 0 -0.142968 6.372050 10.074306 22 6 0 0.779620 5.803832 10.938406 23 6 0 1.975757 5.285716 10.427661 24 6 0 2.242373 5.340157 9.055318 25 6 0 1.310152 5.907464 8.199271 26 6 0 0.061086 9.664468 2.744107 27 6 0 1.175307 9.353182 1.965824 28 6 0 1.265856 9.842496 0.671820 29 6 0 0.286650 10.641001 0.103420 30 6 0 -0.829849 10.957591 0.870870 31 6 0 -0.920230 10.467485 2.162839 32 1 0 4.075872 11.808889 5.890951 33 1 0 0.774523 12.537139 3.457934 34 1 0 0.973784 7.975275 5.303796 35 1 0 -2.195493 8.928226 4.118755 36 1 0 -2.751193 7.051526 8.938409 37 1 0 -1.057039 6.792649 10.479362 38 1 0 0.584431 5.766403 12.004044 39 1 0 3.171343 4.937357 8.667857 40 1 0 1.505775 5.947123 7.134003 41 1 0 1.965628 8.736388 2.373634 42 1 0 0.400015 11.002624 -0.911419 43 1 0 -1.629131 11.578389 0.483660 44 1 0 -0.935042 11.038168 4.903685 45 1 0 -0.171315 10.052936 6.171590 46 1 0 -0.415607 6.478937 3.655581 47 1 0 -2.191402 6.465167 3.611205 48 1 0 -1.283076 7.385983 2.398800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828253 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660517 4.226026 4.800439 0.000000 5 N 5.455243 3.837914 5.507725 2.827902 0.000000 6 N 5.987544 5.140920 6.077550 3.061640 1.348120 7 N 7.641760 5.254068 5.409494 4.441221 2.188838 8 N 2.555509 5.214025 7.458550 2.799469 4.384285 9 N 9.343828 12.639414 13.278731 9.056839 10.180348 10 C 7.260337 5.787030 5.977154 4.017415 2.082106 11 C 6.584005 3.950080 5.078299 3.766982 1.345147 12 C 4.072443 2.987859 5.803163 2.416293 1.449831 13 C 4.022165 2.863021 4.882992 1.405468 2.479368 14 C 2.842628 2.978212 5.882763 2.440620 3.840138 15 C 3.723301 3.831202 5.624524 2.928121 5.027464 16 C 1.734122 4.173730 7.184904 2.957838 4.272140 17 C 1.716959 6.252853 9.556526 5.014851 5.939419 18 C 2.539534 6.282289 8.832020 4.117938 5.355549 19 C 8.188716 11.525881 12.375055 8.027799 9.185453 20 C 3.984517 7.575313 9.555530 4.800613 6.068439 21 C 4.696667 8.645469 10.901261 6.118732 7.058804 22 C 6.071688 9.877482 11.715594 7.007371 7.969589 23 C 6.755366 10.156802 11.317503 6.807759 8.011264 24 C 6.293534 9.271143 10.030116 5.656660 7.155858 25 C 4.977566 7.949354 9.075980 4.519160 6.132184 26 C 5.240810 2.369259 3.620463 2.355752 2.961764 27 C 6.417430 3.621010 2.346358 2.650570 3.586587 28 C 7.575743 4.072224 1.343901 4.036243 4.584289 29 C 7.801843 3.615423 2.349607 4.946974 5.053883 30 C 6.868928 2.344342 3.607701 4.795080 4.629313 31 C 5.549064 1.353477 4.062833 3.679102 3.618569 32 H 8.065683 6.861143 6.599647 4.739246 3.123406 33 H 6.731913 3.330425 4.887433 4.255219 2.134246 34 H 4.165574 4.768276 5.749168 0.974498 3.208941 35 H 2.834420 2.249352 6.202197 3.358447 4.122685 36 H 2.452827 7.155992 10.634436 6.078561 6.864776 37 H 4.417733 8.636989 11.407195 6.614247 7.305169 38 H 6.771103 10.732118 12.757641 8.027855 8.818358 39 H 7.120633 9.729133 9.893992 5.846486 7.485973 40 H 4.918527 7.346151 8.078531 3.670674 5.633474 41 H 6.582500 4.511692 2.585901 2.263260 3.717593 42 H 8.834303 4.505986 2.589167 5.989951 6.016241 43 H 7.291819 2.556634 4.508647 5.761175 5.359277 44 H 4.094724 2.295674 6.138629 3.359553 2.079124 45 H 3.531256 3.836640 6.740427 2.705881 2.048142 46 H 4.207426 4.672469 5.544633 2.582436 5.136146 47 H 3.481116 4.401213 6.593707 3.918597 5.940818 48 H 4.619262 3.528229 4.881592 3.307309 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480365 6.441871 0.000000 9 N 9.224452 11.339722 7.628583 0.000000 10 C 1.319565 1.359512 5.768231 10.032962 0.000000 11 C 2.201651 1.320671 5.661042 11.374967 2.088868 12 C 2.435518 3.602599 3.348205 10.005512 3.474979 13 C 3.281344 4.363572 2.969795 10.016421 4.256144 14 C 4.615347 5.856758 2.477448 10.048905 5.712105 15 C 5.708721 6.853055 3.164453 10.350798 6.722530 16 C 4.747854 6.427214 1.301705 8.885666 6.006983 17 C 6.097640 8.073911 2.308075 7.753215 7.414738 18 C 5.302632 7.401917 1.381215 6.860044 6.610475 19 C 8.298070 10.464835 6.488040 1.157927 9.188399 20 C 5.691461 7.916784 2.466481 5.385889 6.925742 21 C 6.608866 8.853414 3.731776 4.830892 7.807594 22 C 7.330453 9.584696 4.877064 3.508253 8.428083 23 C 7.241187 9.463552 5.082470 2.596092 8.246405 24 C 6.413740 8.592341 4.250738 3.508555 7.414009 25 C 5.582957 7.776438 2.869321 4.832105 6.709038 26 C 3.968106 4.256285 4.434200 11.372086 4.565786 27 C 4.310886 4.309624 5.216645 11.585043 4.639617 28 C 5.374819 4.839111 6.565111 12.913745 5.453277 29 C 6.067250 5.297942 7.223645 13.977488 6.132252 30 C 5.829156 5.250728 6.683885 13.809357 6.075873 31 C 4.846876 4.747699 5.348173 12.568966 5.340550 32 H 2.099626 2.152036 6.400960 9.769931 1.080737 33 H 3.229959 2.150793 6.133828 12.303113 3.150014 34 H 3.214730 4.975904 1.978544 8.181342 4.337563 35 H 5.108555 6.101402 3.321219 10.943642 6.142867 36 H 6.973976 8.972822 3.350900 7.706300 8.280093 37 H 6.979142 9.173047 4.068958 5.637104 8.202507 38 H 8.164650 10.402179 5.836391 3.487595 9.234576 39 H 6.665365 8.738731 4.893295 3.488200 7.544832 40 H 5.159902 7.246270 2.520734 5.647899 6.256455 41 H 4.110452 4.391623 4.985147 10.808866 4.448989 42 H 7.003757 6.004650 8.298738 14.987776 6.940090 43 H 6.625936 5.928610 7.431469 14.701782 6.849213 44 H 3.264235 3.971108 4.035050 10.905935 4.128824 45 H 2.521487 4.196607 2.733641 9.136839 3.756162 46 H 5.583322 6.871484 2.968401 9.613051 6.584651 47 H 6.623799 7.853587 3.464567 10.531395 7.699787 48 H 6.029631 6.830789 4.169451 11.308842 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550136 0.000000 14 C 4.754995 2.547380 1.559965 0.000000 15 C 5.827245 3.914047 2.551042 1.534591 0.000000 16 C 5.435054 2.956852 2.518795 1.506663 2.483360 17 C 7.216254 4.762539 4.810622 3.914175 4.677933 18 C 6.680903 4.355691 4.268616 3.669746 4.344301 19 C 10.414752 8.933297 8.936924 8.922540 9.254899 20 C 7.408217 5.334102 5.287165 4.936559 5.475471 21 C 8.397302 6.367009 6.524181 6.143348 6.765259 22 C 9.284229 7.446903 7.594051 7.342823 7.879598 23 C 9.285425 7.636707 7.628402 7.536960 7.918391 24 C 8.402800 6.804535 6.607853 6.599992 6.859434 25 C 7.418340 5.607398 5.350868 5.237082 5.548788 26 C 3.205116 2.506567 1.523982 2.531171 3.006497 27 C 3.592859 3.568771 2.536965 3.623761 3.675428 28 C 4.221181 4.698787 3.806975 4.768893 4.683825 29 C 4.521308 5.054416 4.348111 5.121330 5.137448 30 C 4.214166 4.367914 3.843128 4.414492 4.679892 31 C 3.558514 3.090519 2.553830 3.112255 3.643534 32 H 3.132467 4.460882 5.181553 6.618736 7.568327 33 H 1.081515 2.856864 3.537731 4.810493 5.840021 34 H 4.348849 2.645272 1.931027 2.509662 3.071915 35 H 4.876910 2.762402 2.165313 1.092981 2.159902 36 H 8.138746 5.719098 5.868576 4.950109 5.679112 37 H 8.632629 6.514192 6.807159 6.304168 7.042545 38 H 10.123101 8.306577 8.554137 8.274257 8.860684 39 H 8.657781 7.269065 6.957051 7.080257 7.202108 40 H 6.865050 5.126985 4.638983 4.612768 4.771623 41 H 3.906267 3.820706 2.739667 3.875080 3.819068 42 H 5.344948 6.099435 5.431047 6.173121 6.106531 43 H 4.867288 5.044427 4.688195 5.085134 5.397085 44 H 2.736065 1.091209 2.188959 2.810561 4.234379 45 H 3.312030 1.091442 2.178589 2.765466 4.188989 46 H 6.001380 4.198215 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774171 2.455046 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939359 3.765106 2.455003 2.421152 25 C 4.155707 3.758874 2.487236 3.722141 1.400446 26 C 3.861020 6.236319 5.758810 10.319636 6.777517 27 C 4.886750 7.252595 6.585456 10.596492 7.417824 28 C 6.136801 8.537805 7.935504 11.943781 8.799181 29 C 6.574814 8.974329 8.560634 12.968006 9.573820 30 C 5.854488 8.179326 7.946961 12.750347 9.092499 31 C 4.506583 6.813959 6.585661 11.490576 7.752116 32 H 6.802743 8.040472 7.144896 9.018654 7.253504 33 H 5.688121 7.593670 7.199280 11.311469 8.078116 34 H 2.489409 4.245070 3.229226 7.127273 3.829907 35 H 2.120821 4.259098 4.328717 9.803635 5.703622 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734906 2.724663 4.588571 2.160815 38 H 6.861874 5.068432 4.649419 2.673550 3.405616 39 H 6.185298 5.879609 4.636445 2.673579 3.405809 40 H 3.776279 4.027391 2.685766 4.597589 2.150692 41 H 4.924951 7.180554 6.337318 9.864003 6.984306 42 H 7.639953 10.041073 9.638747 13.993094 10.647235 43 H 6.488285 8.719997 8.631023 13.624712 9.850635 44 H 3.342980 5.069702 4.941463 9.816886 6.063101 45 H 2.571641 3.923300 3.505804 8.053097 4.429501 46 H 2.756880 4.791206 4.174106 8.553875 5.068600 47 H 2.695088 4.494761 4.395852 9.426902 5.581220 48 H 3.437677 5.711759 5.399171 10.229297 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038251 9.086657 9.048560 7.955442 6.740479 27 C 8.739135 9.657208 9.422721 8.216077 7.123694 28 C 10.121044 11.043098 10.790951 9.565964 8.494054 29 C 10.854819 11.875948 11.752536 10.585852 9.433808 30 C 10.305447 11.423962 11.461843 10.391309 9.153625 31 C 8.942485 10.082149 10.175694 9.154115 7.887136 32 H 8.053465 8.508983 8.218516 7.430977 6.914070 33 H 9.089912 10.064537 10.129323 9.234817 8.168217 34 H 5.155117 6.041663 5.872961 4.756793 3.573900 35 H 6.798197 8.069744 8.394611 7.545763 6.169697 36 H 2.924857 4.245393 5.261180 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326862 9.130269 8.762111 7.500391 6.509263 42 H 11.934120 12.945651 12.796122 11.610067 10.478248 43 H 11.013408 12.183977 12.307563 11.286160 10.016458 44 H 7.009663 8.170446 8.489862 7.733004 6.498146 45 H 5.364785 6.456135 6.741694 6.029266 4.846769 46 H 6.425402 7.411064 7.280348 6.125262 4.893868 47 H 6.780593 7.934243 8.075914 7.110723 5.798471 48 H 7.825682 8.926521 8.915925 7.805346 6.523520 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533505 5.463551 6.245175 7.015532 7.070504 33 H 3.044796 3.539011 3.907037 3.884086 3.429560 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742965 4.022188 4.969727 5.021708 4.065964 36 H 7.287370 8.326582 9.605347 10.008489 9.167011 37 H 8.326567 9.166244 10.530208 11.147892 10.474802 38 H 10.060579 10.676141 12.062262 12.863718 12.365120 39 H 8.192075 8.270484 9.572244 10.686561 10.632298 40 H 5.931017 6.198429 7.549258 8.540951 8.353847 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990460 4.917546 4.969186 4.034991 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347481 3.694262 4.800383 5.516683 5.290043 47 H 4.007628 4.731029 5.656763 5.990232 5.435544 48 H 2.667865 3.178205 3.938778 4.281116 3.911057 31 32 33 34 35 31 C 0.000000 32 H 6.376458 0.000000 33 H 2.972024 4.165192 0.000000 34 H 4.434412 4.966317 4.925192 0.000000 35 H 2.796645 7.125231 4.720375 3.515217 0.000000 36 H 7.805738 8.861621 8.518112 5.285752 5.201910 37 H 9.093278 8.518390 9.254958 5.684130 6.805446 38 H 11.009700 9.277484 10.904816 7.065694 8.938842 39 H 9.467763 7.466414 9.520753 5.037372 8.088528 40 H 7.143643 6.520036 7.581327 2.783176 5.628328 41 H 3.371841 5.124930 4.127971 3.185734 4.516324 42 H 3.388286 7.773945 4.646099 6.937071 6.028470 43 H 2.134547 7.863777 3.942468 6.556776 4.534098 44 H 2.799667 5.165071 2.694387 3.631118 2.580060 45 H 4.099123 4.604425 3.798659 2.526062 3.094576 46 H 4.288524 7.319744 6.177159 2.624128 3.062930 47 H 4.442093 8.545837 6.759367 3.894058 2.514813 48 H 3.111751 7.776602 5.647113 3.725545 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304715 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753668 4.298181 4.959722 2.479204 0.000000 41 H 8.257326 8.866650 10.172184 7.450076 5.536477 42 H 11.070700 12.230977 13.937762 11.671771 9.566065 43 H 9.655791 11.097057 13.091917 11.581405 9.260985 44 H 5.955730 7.009101 8.973038 8.261433 6.070473 45 H 4.829029 5.474566 7.277571 6.601050 4.538344 46 H 5.804403 6.861038 8.438283 6.353392 4.009234 47 H 5.388533 6.968903 8.867541 7.527481 5.132991 48 H 6.710717 8.105469 9.918233 8.070854 5.680682 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484778 5.966496 4.506686 0.000000 45 H 4.552394 7.169194 6.066695 1.778074 0.000000 46 H 3.522748 6.479697 6.126838 4.755435 4.377608 47 H 4.896011 6.910723 6.020193 4.915413 4.848547 48 H 3.518282 5.183671 4.622098 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359003 0.0722492 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924185876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000014 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 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000004 -0.000002986 -0.000001253 2 9 -0.000000943 -0.000001322 -0.000000267 3 9 0.000001021 0.000002886 0.000000912 4 8 0.000000403 0.000000875 0.000000193 5 7 -0.000001983 0.000000631 0.000000929 6 7 -0.000002188 0.000001482 0.000001083 7 7 -0.000002808 0.000002167 0.000001721 8 7 0.000000571 -0.000000826 -0.000000495 9 7 0.000001298 0.000001263 0.000000161 10 6 -0.000002593 0.000002232 0.000001625 11 6 -0.000002546 0.000001206 0.000001288 12 6 -0.000001373 -0.000000189 0.000000310 13 6 -0.000000097 -0.000000043 0.000000006 14 6 0.000000486 -0.000001115 -0.000000629 15 6 0.000001883 -0.000000873 -0.000000883 16 6 0.000000553 -0.000001535 -0.000000758 17 6 0.000000172 -0.000002699 -0.000001143 18 6 0.000000506 -0.000001496 -0.000000810 19 6 0.000001188 0.000000714 0.000000062 20 6 0.000000608 -0.000000934 -0.000000543 21 6 0.000000178 -0.000001463 -0.000000689 22 6 0.000000326 -0.000000881 -0.000000441 23 6 0.000000960 0.000000221 -0.000000235 24 6 0.000001425 0.000000732 -0.000000107 25 6 0.000001145 0.000000219 -0.000000265 26 6 -0.000000039 0.000000391 0.000000214 27 6 0.000000514 0.000001479 0.000000433 28 6 0.000000548 0.000001852 0.000000596 29 6 0.000000069 0.000001167 0.000000503 30 6 -0.000000418 0.000000108 0.000000142 31 6 -0.000000533 -0.000000229 0.000000054 32 1 -0.000002816 0.000002935 0.000001992 33 1 -0.000002627 0.000000813 0.000001044 34 1 0.000000499 0.000000531 0.000000126 35 1 0.000000128 -0.000001735 -0.000000751 36 1 0.000000015 -0.000003302 -0.000001372 37 1 -0.000000278 -0.000002298 -0.000000868 38 1 0.000000042 -0.000001305 -0.000000541 39 1 0.000001839 0.000001595 0.000000142 40 1 0.000001532 0.000000582 -0.000000185 41 1 0.000000869 0.000002006 0.000000594 42 1 0.000000124 0.000001510 0.000000585 43 1 -0.000000794 -0.000000452 0.000000039 44 1 -0.000001845 -0.000000895 0.000000132 45 1 -0.000001488 -0.000000585 0.000000167 46 1 0.000002255 -0.000000203 -0.000000719 47 1 0.000002276 -0.000001634 -0.000001311 48 1 0.000001939 -0.000000596 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000051 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 75 89 DE= -8.64D-12 DEPred=-2.40D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00250 0.00344 0.00459 0.00591 Eigenvalues --- 0.00714 0.00971 0.01214 0.01430 0.01659 Eigenvalues --- 0.01743 0.01825 0.01934 0.02095 0.02109 Eigenvalues --- 0.02150 0.02158 0.02188 0.02201 0.02207 Eigenvalues --- 0.02212 0.02214 0.02230 0.02235 0.02253 Eigenvalues --- 0.02264 0.02270 0.02286 0.02307 0.02401 Eigenvalues --- 0.02495 0.02819 0.03075 0.03702 0.04481 Eigenvalues --- 0.04920 0.05027 0.05231 0.05494 0.05574 Eigenvalues --- 0.05667 0.05979 0.06749 0.07055 0.07878 Eigenvalues --- 0.08189 0.08389 0.08823 0.09477 0.13015 Eigenvalues --- 0.14521 0.15504 0.15668 0.15973 0.15988 Eigenvalues --- 0.15996 0.15999 0.16004 0.16009 0.16013 Eigenvalues --- 0.16022 0.16079 0.16297 0.17515 0.18036 Eigenvalues --- 0.19144 0.20252 0.21969 0.22005 0.22127 Eigenvalues --- 0.22899 0.22950 0.23388 0.23603 0.24091 Eigenvalues --- 0.24309 0.24625 0.24802 0.24935 0.24979 Eigenvalues --- 0.25128 0.25334 0.25812 0.26523 0.27830 Eigenvalues --- 0.29009 0.29417 0.30441 0.30886 0.31437 Eigenvalues --- 0.33073 0.34134 0.34214 0.34556 0.34602 Eigenvalues --- 0.34682 0.34937 0.35059 0.35430 0.35491 Eigenvalues --- 0.35505 0.35528 0.35553 0.35595 0.35626 Eigenvalues --- 0.35786 0.35961 0.36109 0.36875 0.37799 Eigenvalues --- 0.39104 0.39619 0.40264 0.42445 0.42645 Eigenvalues --- 0.42990 0.44002 0.45734 0.45847 0.46397 Eigenvalues --- 0.46945 0.46971 0.47305 0.47633 0.48067 Eigenvalues --- 0.48331 0.49632 0.50493 0.52021 0.52400 Eigenvalues --- 0.53341 0.53749 0.54581 0.56464 0.60135 Eigenvalues --- 0.64594 0.68635 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.21647483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80486158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.060293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947488 6.664926 2 9 0 -2.011509 10.803132 2.889729 3 9 0 2.350440 9.529466 -0.057385 4 8 0 1.107026 8.410687 4.442222 5 7 0 1.134163 11.170706 5.057503 6 7 0 2.182707 10.901439 5.860919 7 7 0 2.701737 12.555612 4.412705 8 7 0 -0.483063 7.355948 6.490669 9 7 0 3.712685 4.224966 12.039358 10 6 0 3.095478 11.756049 5.439322 11 6 0 1.462213 12.152987 4.199057 12 6 0 -0.086755 10.392951 5.137918 13 6 0 -0.044994 9.172815 4.182698 14 6 0 -1.330243 8.307955 4.366116 15 6 0 -1.303569 7.079372 3.446964 16 6 0 -1.463248 7.860841 5.798747 17 6 0 -2.194699 7.255957 8.035827 18 6 0 -0.875999 7.013152 7.769672 19 6 0 2.938079 4.698267 11.320493 20 6 0 0.107476 6.424447 8.696820 21 6 0 -0.142987 6.372024 10.074299 22 6 0 0.779607 5.803824 10.938403 23 6 0 1.975767 5.285753 10.427668 24 6 0 2.242401 5.340223 9.055329 25 6 0 1.310173 5.907513 8.199278 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175295 9.353175 1.965818 28 6 0 1.265843 9.842493 0.671815 29 6 0 0.286642 10.641009 0.103422 30 6 0 -0.829850 10.957607 0.870878 31 6 0 -0.920230 10.467498 2.162846 32 1 0 4.075898 11.808828 5.890966 33 1 0 0.774564 12.537123 3.457940 34 1 0 0.973777 7.975267 5.303791 35 1 0 -2.195500 8.928242 4.118764 36 1 0 -2.751213 7.051456 8.938384 37 1 0 -1.057078 6.792588 10.479349 38 1 0 0.584405 5.766373 12.004039 39 1 0 3.171389 4.937457 8.667875 40 1 0 1.505810 5.947194 7.134013 41 1 0 1.965612 8.736372 2.373621 42 1 0 0.400006 11.002635 -0.911416 43 1 0 -1.629128 11.578415 0.483674 44 1 0 -0.935023 11.038174 4.903687 45 1 0 -0.171312 10.052928 6.171591 46 1 0 -0.415638 6.478942 3.655557 47 1 0 -2.191433 6.465186 3.611195 48 1 0 -1.283110 7.386006 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828276 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660525 4.226025 4.800438 0.000000 5 N 5.455282 3.837917 5.507729 2.827899 0.000000 6 N 5.987576 5.140922 6.077563 3.061640 1.348119 7 N 7.641800 5.254077 5.409499 4.441213 2.188838 8 N 2.555509 5.214020 7.458548 2.799463 4.384264 9 N 9.343829 12.639398 13.278728 9.056831 10.180293 10 C 7.260372 5.787036 5.977168 4.017411 2.082106 11 C 6.584048 3.950088 5.078298 3.766974 1.345147 12 C 4.072483 2.987856 5.803163 2.416293 1.449831 13 C 4.022181 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723276 3.831198 5.624518 2.928123 5.027463 16 C 1.734123 4.173734 7.184902 2.957837 4.272142 17 C 1.716959 6.252866 9.556527 5.014856 5.939444 18 C 2.539534 6.282290 8.832019 4.117938 5.355545 19 C 8.188716 11.525866 12.375052 8.027792 9.185403 20 C 3.984517 7.575308 9.555529 4.800610 6.068418 21 C 4.696666 8.645470 10.901268 6.118740 7.058804 22 C 6.071687 9.877478 11.715601 7.007376 7.969575 23 C 6.755367 10.156789 11.317500 6.807752 8.011220 24 C 6.293535 9.271125 10.030104 5.656641 7.155791 25 C 4.977567 7.949338 9.075968 4.519140 6.132123 26 C 5.240822 2.369259 3.620463 2.355752 2.961766 27 C 6.417436 3.621010 2.346358 2.650570 3.586590 28 C 7.575748 4.072224 1.343901 4.036242 4.584293 29 C 7.801852 3.615424 2.349607 4.946974 5.053888 30 C 6.868941 2.344342 3.607701 4.795079 4.629318 31 C 5.549080 1.353477 4.062834 3.679102 3.618573 32 H 8.065715 6.861150 6.599665 4.739243 3.123406 33 H 6.731959 3.330435 4.887422 4.255210 2.134246 34 H 4.165581 4.768275 5.749169 0.974499 3.208927 35 H 2.834423 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156008 10.634437 6.078568 6.864809 37 H 4.417731 8.636998 11.407210 6.614264 7.305195 38 H 6.771102 10.732118 12.757653 8.027864 8.818357 39 H 7.120634 9.729108 9.893971 5.846457 7.485884 40 H 4.918530 7.346130 8.078508 3.670636 5.633391 41 H 6.582503 4.511692 2.585901 2.263261 3.717594 42 H 8.834310 4.505986 2.589167 5.989951 6.016247 43 H 7.291835 2.556634 4.508647 5.761175 5.359283 44 H 4.094777 2.295668 6.138624 3.359553 2.079124 45 H 3.531297 3.836633 6.740430 2.705886 2.048142 46 H 4.207403 4.672464 5.544622 2.582438 5.136145 47 H 3.481075 4.401211 6.593702 3.918598 5.940818 48 H 4.619239 3.528221 4.881589 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480337 6.441847 0.000000 9 N 9.224382 11.339642 7.628584 0.000000 10 C 1.319565 1.359512 5.768204 10.032877 0.000000 11 C 2.201651 1.320671 5.661022 11.374904 2.088868 12 C 2.435517 3.602599 3.348191 10.005480 3.474979 13 C 3.281344 4.363571 2.969788 10.016410 4.256144 14 C 4.615345 5.856758 2.477450 10.048908 5.712103 15 C 5.708721 6.853053 3.164470 10.350830 6.722530 16 C 4.747851 6.427214 1.301705 8.885668 6.006980 17 C 6.097659 8.073935 2.308074 7.753216 7.414758 18 C 5.302621 7.401910 1.381215 6.860045 6.610463 19 C 8.298005 10.464763 6.488041 1.157927 9.188321 20 C 5.691430 7.916755 2.466481 5.385890 6.925708 21 C 6.608860 8.853409 3.731777 4.830893 7.807586 22 C 7.330431 9.584673 4.877065 3.508253 8.428057 23 C 7.241129 9.463490 5.082471 2.596093 8.246337 24 C 6.413653 8.592251 4.250739 3.508555 7.413911 25 C 5.582879 7.776362 2.869321 4.832105 6.708953 26 C 3.968112 4.256289 4.434196 11.372075 4.565792 27 C 4.310895 4.309627 5.216642 11.585037 4.639626 28 C 5.374831 4.839118 6.565108 12.913739 5.453290 29 C 6.067261 5.297953 7.223642 13.977480 6.132267 30 C 5.829165 5.250739 6.683881 13.809345 6.075885 31 C 4.846882 4.747708 5.348169 12.568953 5.340558 32 H 2.099626 2.152036 6.400930 9.769831 1.080737 33 H 3.229958 2.150793 6.133811 12.303057 3.150014 34 H 3.214714 4.975885 1.978539 8.181335 4.337544 35 H 5.108552 6.101405 3.321217 10.943640 6.142866 36 H 6.974003 8.972856 3.350899 7.706301 8.280122 37 H 6.979166 9.173074 4.068960 5.637104 8.202532 38 H 8.164643 10.402173 5.836393 3.487595 9.234566 39 H 6.665251 8.738611 4.893295 3.488200 7.544701 40 H 5.159797 7.246167 2.520733 5.647900 6.256342 41 H 4.110461 4.391621 4.985144 10.808862 4.448995 42 H 7.003769 6.004662 8.298735 14.987768 6.940106 43 H 6.625945 5.928624 7.431466 14.701769 6.849226 44 H 3.264235 3.971108 4.035043 10.905906 4.128823 45 H 2.521486 4.196607 2.733624 9.136807 3.756162 46 H 5.583323 6.871478 2.968425 9.613093 6.584649 47 H 6.623798 7.853586 3.464586 10.531435 7.699786 48 H 6.029634 6.830789 4.169466 11.308875 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435057 2.956858 2.518797 1.506663 2.483360 17 C 7.216281 4.762566 4.810632 3.914174 4.677922 18 C 6.680900 4.355694 4.268617 3.669747 4.344307 19 C 10.414695 8.933268 8.936914 8.922544 9.254929 20 C 7.408195 5.334091 5.287161 4.936561 5.475487 21 C 8.397301 6.367014 6.524186 6.143351 6.765269 22 C 9.284213 7.446898 7.594052 7.342826 7.879614 23 C 9.285377 7.636682 7.628393 7.536963 7.918418 24 C 8.402727 6.804493 6.607834 6.599995 6.859468 25 C 7.418277 5.607360 5.350849 5.237084 5.548819 26 C 3.205117 2.506566 1.523982 2.531170 3.006493 27 C 3.592858 3.568771 2.536965 3.623760 3.675424 28 C 4.221182 4.698787 3.806975 4.768891 4.683819 29 C 4.521313 5.054415 4.348111 5.121329 5.137441 30 C 4.214174 4.367913 3.843128 4.414492 4.679886 31 C 3.558520 3.090517 2.553829 3.112255 3.643529 32 H 3.132467 4.460882 5.181553 6.618734 7.568326 33 H 1.081515 2.856864 3.537728 4.810494 5.840017 34 H 4.348833 2.645266 1.931026 2.509666 3.071928 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138783 5.719131 5.868589 4.950109 5.679097 37 H 8.632657 6.514216 6.807173 6.304171 7.042545 38 H 10.123098 8.306581 8.554143 8.274260 8.860696 39 H 8.657683 7.269009 6.957024 7.080259 7.202150 40 H 6.864964 5.126930 4.638953 4.612770 4.771663 41 H 3.906262 3.820707 2.739667 3.875079 3.819065 42 H 5.344954 6.099434 5.431046 6.173120 6.106524 43 H 4.867298 5.044426 4.688195 5.085135 5.397079 44 H 2.736065 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178590 2.765464 4.188990 46 H 6.001375 4.198217 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236327 5.758811 10.319626 6.777513 27 C 4.886750 7.252599 6.585456 10.596487 7.417822 28 C 6.136800 8.537809 7.935504 11.943775 8.799179 29 C 6.574814 8.974334 8.560634 12.967999 9.573817 30 C 5.854490 8.179335 7.946962 12.750337 9.092496 31 C 4.506585 6.813968 6.585663 11.490565 7.752113 32 H 6.802738 8.040488 7.144881 9.018563 7.253465 33 H 5.688127 7.593700 7.199280 11.311419 8.078098 34 H 2.489411 4.245075 3.229226 7.127266 3.829904 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818109 2.734903 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405809 40 H 3.776279 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180556 6.337318 9.864000 6.984304 42 H 7.639953 10.041078 9.638747 13.993087 10.647233 43 H 6.488288 8.720007 8.631025 13.624701 9.850632 44 H 3.342993 5.069739 4.941473 9.816860 6.063097 45 H 2.571645 3.923330 3.505806 8.053067 4.429489 46 H 2.756881 4.791197 4.174117 8.553915 5.068623 47 H 2.695086 4.494741 4.395858 9.426939 5.581238 48 H 3.437676 5.711749 5.399177 10.229327 6.521003 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038256 9.086658 9.048552 7.955425 6.740463 27 C 8.739142 9.657213 9.422716 8.216062 7.123679 28 C 10.121050 11.043102 10.790946 9.565950 8.494040 29 C 10.854824 11.875950 11.752530 10.585838 9.433795 30 C 10.305451 11.423962 11.461834 10.391293 9.153611 31 C 8.942489 10.082148 10.175685 9.154098 7.887121 32 H 8.053453 8.508950 8.218438 7.430865 6.913976 33 H 9.089915 10.064525 10.129282 9.234753 8.168163 34 H 5.155124 6.041666 5.872954 4.756775 3.573880 35 H 6.798195 8.069741 8.394609 7.545762 6.169695 36 H 2.924855 4.245392 5.261181 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326871 9.130276 8.762108 7.500377 6.509249 42 H 11.934125 12.945654 12.796116 11.610053 10.478235 43 H 11.013411 12.183976 12.307554 11.286144 10.016445 44 H 7.009672 8.170446 8.489842 7.732969 6.498116 45 H 5.364791 6.456131 6.741668 6.029224 4.846728 46 H 6.425420 7.411089 7.280384 6.125307 4.893909 47 H 6.780599 7.934259 8.075947 7.110768 5.798513 48 H 7.825692 8.926538 8.915952 7.805379 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463562 6.245191 7.015549 7.070518 33 H 3.044792 3.539002 3.907029 3.884084 3.429563 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287379 8.326587 9.605351 10.008496 9.167022 37 H 8.326581 9.166259 10.530223 11.147905 10.474814 38 H 10.060585 10.676150 12.062272 12.863725 12.365124 39 H 8.192050 8.270461 9.572222 10.686539 10.632275 40 H 5.930991 6.198402 7.549234 8.540930 8.353826 41 H 2.150783 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990456 4.917540 4.969179 4.034984 45 H 3.457247 4.471189 5.688341 6.113774 5.417534 46 H 3.347475 3.694253 4.800372 5.516672 5.290034 47 H 4.007626 4.731026 5.656758 5.990227 5.435540 48 H 2.667862 3.178203 3.938773 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376468 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966298 4.925177 0.000000 35 H 2.796647 7.125230 4.720380 3.515219 0.000000 36 H 7.805751 8.861647 8.518151 5.285758 5.201911 37 H 9.093289 8.518413 9.254986 5.684144 6.805444 38 H 11.009704 9.277470 10.904816 7.065702 8.938839 39 H 9.467740 7.466264 9.520667 5.037345 8.088527 40 H 7.143621 6.519914 7.581253 2.783138 5.628328 41 H 3.371841 5.124939 4.127959 3.185736 4.516325 42 H 3.388286 7.773965 4.646097 6.937072 6.028472 43 H 2.134547 7.863791 3.942476 6.556776 4.534101 44 H 2.799660 5.165071 2.694386 3.631115 2.580061 45 H 4.099120 4.604424 3.798659 2.526059 3.094569 46 H 4.288517 7.319743 6.177151 2.624145 3.062930 47 H 4.442091 8.545835 6.759367 3.894070 2.514813 48 H 3.111743 7.776606 5.647108 3.725559 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304709 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959721 2.479204 0.000000 41 H 8.257329 8.866666 10.172196 7.450052 5.536448 42 H 11.070707 12.230990 13.937769 11.671750 9.566045 43 H 9.655804 11.097067 13.091920 11.581383 9.260966 44 H 5.955774 7.009130 8.973046 8.261384 6.070428 45 H 4.829064 5.474593 7.277575 6.600993 4.538286 46 H 5.804390 6.861046 8.438304 6.353445 4.009286 47 H 5.388507 6.968895 8.867550 7.527538 5.133047 48 H 6.710702 8.105470 9.918246 8.070895 5.680720 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966488 4.506679 0.000000 45 H 4.552399 7.169194 6.066691 1.778074 0.000000 46 H 3.522741 6.479685 6.126829 4.755437 4.377613 47 H 4.896009 6.910717 6.020189 4.915416 4.848547 48 H 3.518283 5.183663 4.622088 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927583028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000022 -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 3.11D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3131 1480. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000205 -0.000002904 -0.000001188 2 9 -0.000001092 -0.000001305 -0.000000294 3 9 0.000001029 0.000002912 0.000000925 4 8 0.000000480 0.000000857 0.000000283 5 7 -0.000002186 0.000000902 0.000000704 6 7 -0.000001781 0.000001295 0.000001506 7 7 -0.000003301 0.000002203 0.000001814 8 7 0.000000752 -0.000000990 -0.000000684 9 7 0.000001309 0.000001184 0.000000185 10 6 -0.000002548 0.000002189 0.000001515 11 6 -0.000002305 0.000001316 0.000000943 12 6 -0.000001495 -0.000000330 0.000000280 13 6 -0.000000075 -0.000000131 0.000000144 14 6 0.000000602 -0.000001000 -0.000000562 15 6 0.000001721 -0.000000926 -0.000000912 16 6 0.000000116 -0.000001467 -0.000000870 17 6 0.000000159 -0.000002555 -0.000001117 18 6 0.000000290 -0.000001552 -0.000000524 19 6 0.000001113 0.000000820 -0.000000056 20 6 0.000000583 -0.000000884 -0.000000588 21 6 0.000000202 -0.000001375 -0.000000526 22 6 0.000000224 -0.000000793 -0.000000419 23 6 0.000000990 0.000000165 -0.000000121 24 6 0.000001330 0.000000716 -0.000000291 25 6 0.000001366 0.000000041 -0.000000319 26 6 0.000000055 0.000000433 0.000000052 27 6 0.000000422 0.000001475 0.000000578 28 6 0.000000598 0.000001842 0.000000526 29 6 0.000000027 0.000001217 0.000000471 30 6 -0.000000469 0.000000097 0.000000214 31 6 -0.000000337 -0.000000316 -0.000000123 32 1 -0.000002824 0.000002917 0.000002039 33 1 -0.000002515 0.000000803 0.000001156 34 1 0.000000504 0.000000595 -0.000000002 35 1 0.000000143 -0.000001811 -0.000000733 36 1 0.000000058 -0.000003293 -0.000001369 37 1 -0.000000236 -0.000002235 -0.000000843 38 1 0.000000044 -0.000001256 -0.000000527 39 1 0.000001862 0.000001506 0.000000105 40 1 0.000001541 0.000000529 -0.000000196 41 1 0.000000854 0.000002043 0.000000622 42 1 0.000000137 0.000001502 0.000000582 43 1 -0.000000838 -0.000000468 0.000000046 44 1 -0.000001830 -0.000000962 0.000000247 45 1 -0.000001499 -0.000000559 0.000000188 46 1 0.000002302 -0.000000197 -0.000000710 47 1 0.000002351 -0.000001599 -0.000001331 48 1 0.000001961 -0.000000655 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 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 0.000000529 RMS 0.000000108 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= -1.05D-11 DEPred=-2.06D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00240 0.00396 0.00530 0.00614 Eigenvalues --- 0.00725 0.01015 0.01117 0.01382 0.01656 Eigenvalues --- 0.01746 0.01820 0.01933 0.02097 0.02110 Eigenvalues --- 0.02151 0.02158 0.02189 0.02198 0.02205 Eigenvalues --- 0.02210 0.02214 0.02225 0.02235 0.02247 Eigenvalues --- 0.02264 0.02270 0.02286 0.02294 0.02425 Eigenvalues --- 0.02494 0.02807 0.03094 0.03717 0.04467 Eigenvalues --- 0.04868 0.04960 0.05214 0.05486 0.05581 Eigenvalues --- 0.05661 0.05975 0.06746 0.07009 0.07715 Eigenvalues --- 0.07919 0.08511 0.08774 0.09397 0.13006 Eigenvalues --- 0.14112 0.15539 0.15578 0.15963 0.15985 Eigenvalues --- 0.15995 0.16000 0.16004 0.16008 0.16012 Eigenvalues --- 0.16017 0.16077 0.16267 0.17439 0.18019 Eigenvalues --- 0.19164 0.20256 0.21719 0.21997 0.22023 Eigenvalues --- 0.22934 0.22985 0.23433 0.23690 0.24113 Eigenvalues --- 0.24379 0.24576 0.24799 0.24917 0.24978 Eigenvalues --- 0.25135 0.25295 0.25877 0.26536 0.27436 Eigenvalues --- 0.28243 0.29395 0.30207 0.30691 0.31193 Eigenvalues --- 0.33266 0.34132 0.34297 0.34568 0.34600 Eigenvalues --- 0.34693 0.34831 0.35038 0.35407 0.35490 Eigenvalues --- 0.35500 0.35513 0.35549 0.35587 0.35600 Eigenvalues --- 0.35808 0.35966 0.36112 0.36640 0.37536 Eigenvalues --- 0.38924 0.39482 0.40286 0.42458 0.42656 Eigenvalues --- 0.43063 0.43883 0.45702 0.45843 0.46348 Eigenvalues --- 0.46937 0.46999 0.47269 0.47498 0.48045 Eigenvalues --- 0.48351 0.49563 0.50392 0.50485 0.52645 Eigenvalues --- 0.53115 0.53777 0.54621 0.56494 0.60134 Eigenvalues --- 0.64508 0.68206 1.30292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.23461751D-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: 0.39342 0.60658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 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 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.164868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947517 6.664935 2 9 0 -2.011513 10.803120 2.889722 3 9 0 2.350453 9.529476 -0.057378 4 8 0 1.107033 8.410695 4.442227 5 7 0 1.134151 11.170719 5.057499 6 7 0 2.182699 10.901460 5.860911 7 7 0 2.701709 12.555641 4.412699 8 7 0 -0.483060 7.355940 6.490668 9 7 0 3.712671 4.224926 12.039350 10 6 0 3.095461 11.756079 5.439312 11 6 0 1.462188 12.153004 4.199054 12 6 0 -0.086760 10.392953 5.137918 13 6 0 -0.044991 9.172816 4.182699 14 6 0 -1.330236 8.307950 4.366116 15 6 0 -1.303551 7.079362 3.446969 16 6 0 -1.463243 7.860842 5.798749 17 6 0 -2.194689 7.255985 8.035837 18 6 0 -0.875994 7.013159 7.769675 19 6 0 2.938068 4.698234 11.320487 20 6 0 0.107477 6.424444 8.696821 21 6 0 -0.142973 6.372047 10.074304 22 6 0 0.779617 5.803836 10.938406 23 6 0 1.975760 5.285731 10.427664 24 6 0 2.242381 5.340176 9.055322 25 6 0 1.310157 5.907476 8.199273 26 6 0 0.061084 9.664469 2.744107 27 6 0 1.175303 9.353181 1.965822 28 6 0 1.265852 9.842497 0.671819 29 6 0 0.286647 10.641007 0.103422 30 6 0 -0.829849 10.957599 0.870874 31 6 0 -0.920230 10.467491 2.162843 32 1 0 4.075882 11.808866 5.890953 33 1 0 0.774534 12.537136 3.457941 34 1 0 0.973782 7.975271 5.303793 35 1 0 -2.195495 8.928230 4.118757 36 1 0 -2.751201 7.051497 8.938398 37 1 0 -1.057049 6.792638 10.479358 38 1 0 0.584426 5.766405 12.004044 39 1 0 3.171355 4.937384 8.667863 40 1 0 1.505783 5.947138 7.134006 41 1 0 1.965623 8.736383 2.373629 42 1 0 0.400012 11.002632 -0.911416 43 1 0 -1.629129 11.578401 0.483667 44 1 0 -0.935035 11.038168 4.903688 45 1 0 -0.171312 10.052930 6.171591 46 1 0 -0.415618 6.478937 3.655571 47 1 0 -2.191413 6.465173 3.611199 48 1 0 -1.283087 7.385991 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828261 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660520 4.226026 4.800438 0.000000 5 N 5.455258 3.837914 5.507725 2.827902 0.000000 6 N 5.987558 5.140920 6.077551 3.061640 1.348119 7 N 7.641775 5.254070 5.409495 4.441220 2.188838 8 N 2.555509 5.214022 7.458550 2.799467 4.384277 9 N 9.343828 12.639407 13.278732 9.056837 10.180327 10 C 7.260352 5.787030 5.977156 4.017414 2.082106 11 C 6.584020 3.950081 5.078300 3.766981 1.345147 12 C 4.072458 2.987858 5.803163 2.416293 1.449831 13 C 4.022171 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882762 2.440620 3.840138 15 C 3.723291 3.831201 5.624522 2.928122 5.027464 16 C 1.734122 4.173731 7.184903 2.957838 4.272141 17 C 1.716959 6.252857 9.556527 5.014853 5.939429 18 C 2.539534 6.282288 8.832020 4.117938 5.355547 19 C 8.188716 11.525874 12.375056 8.027797 9.185434 20 C 3.984517 7.575310 9.555531 4.800612 6.068430 21 C 4.696666 8.645465 10.901262 6.118733 7.058798 22 C 6.071688 9.877477 11.715596 7.007372 7.969579 23 C 6.755366 10.156796 11.317503 6.807757 8.011246 24 C 6.293534 9.271137 10.030116 5.656655 7.155836 25 C 4.977566 7.949349 9.075979 4.519155 6.132165 26 C 5.240814 2.369259 3.620463 2.355752 2.961764 27 C 6.417432 3.621010 2.346358 2.650570 3.586587 28 C 7.575745 4.072224 1.343901 4.036243 4.584289 29 C 7.801846 3.615423 2.349607 4.946974 5.053883 30 C 6.868932 2.344342 3.607701 4.795080 4.629313 31 C 5.549070 1.353477 4.062833 3.679102 3.618570 32 H 8.065697 6.861144 6.599649 4.739245 3.123406 33 H 6.731928 3.330426 4.887433 4.255219 2.134246 34 H 4.165577 4.768276 5.749168 0.974498 3.208936 35 H 2.834421 2.249353 6.202197 3.358447 4.122685 36 H 2.452827 7.155997 10.634437 6.078564 6.864788 37 H 4.417733 8.636987 11.407197 6.614250 7.305169 38 H 6.771103 10.732114 12.757643 8.027856 8.818350 39 H 7.120633 9.729126 9.893990 5.846480 7.485947 40 H 4.918528 7.346147 8.078528 3.670666 5.633452 41 H 6.582502 4.511691 2.585901 2.263260 3.717593 42 H 8.834305 4.505986 2.589167 5.989951 6.016242 43 H 7.291825 2.556634 4.508647 5.761175 5.359278 44 H 4.094742 2.295672 6.138628 3.359553 2.079124 45 H 3.531273 3.836638 6.740427 2.705883 2.048142 46 H 4.207417 4.672468 5.544630 2.582437 5.136146 47 H 3.481100 4.401213 6.593706 3.918597 5.940818 48 H 4.619254 3.528227 4.881591 3.307310 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480355 6.441862 0.000000 9 N 9.224426 11.339694 7.628583 0.000000 10 C 1.319565 1.359512 5.768222 10.032932 0.000000 11 C 2.201651 1.320671 5.661034 11.374943 2.088868 12 C 2.435518 3.602599 3.348198 10.005498 3.474979 13 C 3.281343 4.363572 2.969792 10.016417 4.256144 14 C 4.615347 5.856759 2.477449 10.048906 5.712104 15 C 5.708720 6.853055 3.164459 10.350811 6.722530 16 C 4.747854 6.427214 1.301705 8.885667 6.006983 17 C 6.097649 8.073920 2.308075 7.753215 7.414747 18 C 5.302628 7.401915 1.381215 6.860045 6.610471 19 C 8.298045 10.464809 6.488041 1.157927 9.188371 20 C 5.691450 7.916774 2.466481 5.385890 6.925730 21 C 6.608859 8.853407 3.731776 4.830893 7.807587 22 C 7.330441 9.584683 4.877064 3.508253 8.428070 23 C 7.241165 9.463530 5.082470 2.596093 8.246381 24 C 6.413712 8.592314 4.250739 3.508555 7.413979 25 C 5.582934 7.776417 2.869322 4.832105 6.709013 26 C 3.968106 4.256286 4.434199 11.372082 4.565786 27 C 4.310886 4.309626 5.216644 11.585042 4.639618 28 C 5.374820 4.839113 6.565110 12.913744 5.453279 29 C 6.067251 5.297944 7.223644 13.977486 6.132254 30 C 5.829157 5.250730 6.683883 13.809353 6.075874 31 C 4.846877 4.747701 5.348171 12.568961 5.340551 32 H 2.099626 2.152036 6.400950 9.769896 1.080737 33 H 3.229959 2.150793 6.133821 12.303092 3.150014 34 H 3.214724 4.975899 1.978543 8.181340 4.337557 35 H 5.108554 6.101403 3.321218 10.943641 6.142867 36 H 6.973988 8.972835 3.350900 7.706299 8.280105 37 H 6.979143 9.173048 4.068958 5.637105 8.202508 38 H 8.164640 10.402169 5.836391 3.487595 9.234566 39 H 6.665330 8.738697 4.893296 3.488200 7.544793 40 H 5.159873 7.246244 2.520735 5.647900 6.256425 41 H 4.110453 4.391624 4.985147 10.808866 4.448990 42 H 7.003758 6.004652 8.298737 14.987774 6.940092 43 H 6.625937 5.928613 7.431468 14.701776 6.849214 44 H 3.264235 3.971108 4.035045 10.905921 4.128824 45 H 2.521487 4.196607 2.733633 9.136824 3.756162 46 H 5.583322 6.871484 2.968411 9.613068 6.584651 47 H 6.623799 7.853587 3.464575 10.531412 7.699787 48 H 6.029631 6.830789 4.169457 11.308856 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550136 0.000000 14 C 4.754996 2.547380 1.559965 0.000000 15 C 5.827245 3.914047 2.551042 1.534591 0.000000 16 C 5.435055 2.956854 2.518795 1.506663 2.483360 17 C 7.216263 4.762548 4.810625 3.914175 4.677930 18 C 6.680901 4.355690 4.268616 3.669746 4.344304 19 C 10.414731 8.933284 8.936920 8.922541 9.254911 20 C 7.408208 5.334096 5.287163 4.936560 5.475478 21 C 8.397296 6.367005 6.524180 6.143349 6.765265 22 C 9.284218 7.446896 7.594049 7.342824 7.879605 23 C 9.285407 7.636696 7.628398 7.536962 7.918402 24 C 8.402777 6.804521 6.607848 6.599994 6.859447 25 C 7.418321 5.607386 5.350863 5.237084 5.548799 26 C 3.205117 2.506567 1.523982 2.531171 3.006496 27 C 3.592860 3.568771 2.536965 3.623761 3.675427 28 C 4.221182 4.698787 3.806975 4.768892 4.683824 29 C 4.521309 5.054415 4.348111 5.121330 5.137446 30 C 4.214168 4.367914 3.843128 4.414492 4.679891 31 C 3.558515 3.090518 2.553830 3.112255 3.643533 32 H 3.132467 4.460882 5.181553 6.618735 7.568326 33 H 1.081515 2.856864 3.537732 4.810494 5.840021 34 H 4.348845 2.645269 1.931027 2.509664 3.071920 35 H 4.876911 2.762402 2.165313 1.092981 2.159902 36 H 8.138759 5.719110 5.868581 4.950109 5.679107 37 H 8.632630 6.514192 6.807160 6.304168 7.042546 38 H 10.123092 8.306571 8.554136 8.274257 8.860691 39 H 8.657753 7.269048 6.957044 7.080259 7.202124 40 H 6.865029 5.126970 4.638977 4.612770 4.771638 41 H 3.906268 3.820706 2.739667 3.875080 3.819067 42 H 5.344949 6.099435 5.431046 6.173120 6.106529 43 H 4.867290 5.044427 4.688195 5.085135 5.397084 44 H 2.736064 1.091209 2.188959 2.810562 4.234380 45 H 3.312029 1.091442 2.178589 2.765466 4.188989 46 H 6.001381 4.198216 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239789 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774171 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939359 3.765106 2.455004 2.421152 25 C 4.155707 3.758874 2.487236 3.722141 1.400446 26 C 3.861020 6.236322 5.758810 10.319632 6.777515 27 C 4.886750 7.252597 6.585457 10.596491 7.417823 28 C 6.136800 8.537807 7.935504 11.943780 8.799180 29 C 6.574814 8.974330 8.560634 12.968004 9.573819 30 C 5.854488 8.179329 7.946961 12.750343 9.092498 31 C 4.506583 6.813962 6.585661 11.490571 7.752115 32 H 6.802742 8.040480 7.144892 9.018622 7.253491 33 H 5.688123 7.593680 7.199279 11.311450 8.078108 34 H 2.489410 4.245073 3.229227 7.127271 3.829907 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488735 1.079879 2.209928 6.601513 2.936596 37 H 4.818107 2.734906 2.724663 4.588571 2.160815 38 H 6.861874 5.068432 4.649419 2.673550 3.405616 39 H 6.185299 5.879609 4.636445 2.673579 3.405810 40 H 3.776280 4.027391 2.685766 4.597589 2.150692 41 H 4.924950 7.180555 6.337319 9.864004 6.984306 42 H 7.639953 10.041075 9.638747 13.993092 10.647235 43 H 6.488286 8.720000 8.631023 13.624707 9.850633 44 H 3.342983 5.069714 4.941464 9.816873 6.063096 45 H 2.571642 3.923311 3.505803 8.053082 4.429494 46 H 2.756881 4.791203 4.174110 8.553891 5.068610 47 H 2.695088 4.494754 4.395855 9.426917 5.581228 48 H 3.437677 5.711756 5.399174 10.229309 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038251 9.086655 9.048557 7.955438 6.740476 27 C 8.739136 9.657209 9.422720 8.216074 7.123692 28 C 10.121045 11.043098 10.790950 9.565962 8.494052 29 C 10.854819 11.875947 11.752534 10.585850 9.433806 30 C 10.305446 11.423959 11.461840 10.391305 9.153622 31 C 8.942484 10.082146 10.175690 9.154110 7.887132 32 H 8.053457 8.508968 8.218489 7.430943 6.914043 33 H 9.089907 10.064527 10.129307 9.234797 8.168201 34 H 5.155118 6.041663 5.872958 4.756788 3.573895 35 H 6.798196 8.069742 8.394610 7.545764 6.169697 36 H 2.924857 4.245394 5.261179 5.279976 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326864 9.130271 8.762111 7.500389 6.509261 42 H 11.934120 12.945651 12.796120 11.610065 10.478246 43 H 11.013406 12.183974 12.307559 11.286156 10.016455 44 H 7.009659 8.170440 8.489851 7.732991 6.498136 45 H 5.364781 6.456128 6.741681 6.029251 4.846755 46 H 6.425411 7.411075 7.280363 6.125279 4.893884 47 H 6.780598 7.934252 8.075928 7.110740 5.798486 48 H 7.825687 8.926528 8.915936 7.805359 6.523531 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463552 6.245177 7.015534 7.070505 33 H 3.044796 3.539012 3.907038 3.884087 3.429562 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065965 36 H 7.287373 8.326584 9.605349 10.008492 9.167015 37 H 8.326568 9.166246 10.530210 11.147892 10.474802 38 H 10.060578 10.676142 12.062263 12.863717 12.365118 39 H 8.192070 8.270480 9.572241 10.686558 10.632293 40 H 5.931013 6.198425 7.549255 8.540949 8.353844 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990459 4.917544 4.969184 4.034989 45 H 3.457247 4.471188 5.688340 6.113775 5.417536 46 H 3.347480 3.694260 4.800380 5.516680 5.290041 47 H 4.007628 4.731028 5.656761 5.990231 5.435543 48 H 2.667864 3.178205 3.938776 4.281114 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376459 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966310 4.925189 0.000000 35 H 2.796646 7.125231 4.720376 3.515218 0.000000 36 H 7.805743 8.861633 8.518124 5.285755 5.201910 37 H 9.093277 8.518391 9.254958 5.684132 6.805443 38 H 11.009698 9.277472 10.904807 7.065695 8.938839 39 H 9.467758 7.466369 9.520729 5.037366 8.088529 40 H 7.143640 6.520003 7.581309 2.783168 5.628330 41 H 3.371841 5.124931 4.127971 3.185735 4.516324 42 H 3.388286 7.773948 4.646101 6.937071 6.028470 43 H 2.134547 7.863778 3.942470 6.556776 4.534099 44 H 2.799665 5.165071 2.694385 3.631116 2.580061 45 H 4.099122 4.604425 3.798658 2.526060 3.094575 46 H 4.288523 7.319744 6.177159 2.624135 3.062930 47 H 4.442093 8.545836 6.759368 3.894063 2.514813 48 H 3.111749 7.776602 5.647113 3.725550 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304716 0.000000 38 H 4.709146 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753668 4.298181 4.959722 2.479204 0.000000 41 H 8.257328 8.866653 10.172186 7.450072 5.536472 42 H 11.070703 12.230978 13.937762 11.671768 9.566063 43 H 9.655795 11.097055 13.091914 11.581400 9.260983 44 H 5.955744 7.009102 8.973032 8.261418 6.070461 45 H 4.829042 5.474567 7.277564 6.601031 4.538327 46 H 5.804398 6.861043 8.438293 6.353411 4.009252 47 H 5.388524 6.968904 8.867548 7.527501 5.133009 48 H 6.710712 8.105470 9.918239 8.070870 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552395 7.169194 6.066694 1.778074 0.000000 46 H 3.522747 6.479694 6.126836 4.755436 4.377610 47 H 4.896011 6.910721 6.020192 4.915414 4.848547 48 H 3.518282 5.183669 4.622096 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925364137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000008 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 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3025 2460. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000029 -0.000002976 -0.000001217 2 9 -0.000000992 -0.000001310 -0.000000273 3 9 0.000000997 0.000002895 0.000000926 4 8 0.000000442 0.000000889 0.000000219 5 7 -0.000002099 0.000000649 0.000000986 6 7 -0.000002103 0.000001469 0.000001122 7 7 -0.000002851 0.000002157 0.000001807 8 7 0.000000636 -0.000000830 -0.000000555 9 7 0.000001273 0.000001268 0.000000140 10 6 -0.000002587 0.000002255 0.000001566 11 6 -0.000002506 0.000001158 0.000001184 12 6 -0.000001303 -0.000000180 0.000000281 13 6 -0.000000119 -0.000000078 0.000000056 14 6 0.000000561 -0.000001066 -0.000000603 15 6 0.000001814 -0.000000882 -0.000000884 16 6 0.000000443 -0.000001575 -0.000000701 17 6 0.000000132 -0.000002664 -0.000001141 18 6 0.000000453 -0.000001494 -0.000000801 19 6 0.000001179 0.000000736 0.000000040 20 6 0.000000607 -0.000000927 -0.000000535 21 6 0.000000192 -0.000001460 -0.000000637 22 6 0.000000296 -0.000000874 -0.000000472 23 6 0.000000978 0.000000200 -0.000000212 24 6 0.000001383 0.000000763 -0.000000128 25 6 0.000001236 0.000000167 -0.000000277 26 6 0.000000005 0.000000396 0.000000156 27 6 0.000000502 0.000001458 0.000000475 28 6 0.000000571 0.000001853 0.000000551 29 6 0.000000073 0.000001180 0.000000488 30 6 -0.000000429 0.000000105 0.000000171 31 6 -0.000000504 -0.000000234 -0.000000012 32 1 -0.000002816 0.000002927 0.000002005 33 1 -0.000002623 0.000000846 0.000001030 34 1 0.000000487 0.000000542 0.000000101 35 1 0.000000126 -0.000001750 -0.000000756 36 1 0.000000022 -0.000003309 -0.000001378 37 1 -0.000000283 -0.000002299 -0.000000859 38 1 0.000000036 -0.000001309 -0.000000534 39 1 0.000001855 0.000001590 0.000000137 40 1 0.000001543 0.000000583 -0.000000192 41 1 0.000000860 0.000002017 0.000000604 42 1 0.000000129 0.000001506 0.000000588 43 1 -0.000000809 -0.000000453 0.000000046 44 1 -0.000001866 -0.000000914 0.000000154 45 1 -0.000001495 -0.000000588 0.000000177 46 1 0.000002275 -0.000000197 -0.000000713 47 1 0.000002300 -0.000001625 -0.000001317 48 1 0.000001951 -0.000000615 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000045 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 DE= -5.00D-12 DEPred=-4.16D-11 R= 1.20D-01 Trust test= 1.20D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00189 0.00255 0.00387 0.00598 Eigenvalues --- 0.00737 0.00998 0.01215 0.01457 0.01651 Eigenvalues --- 0.01780 0.01845 0.01931 0.02090 0.02101 Eigenvalues --- 0.02149 0.02158 0.02190 0.02202 0.02204 Eigenvalues --- 0.02207 0.02215 0.02223 0.02235 0.02254 Eigenvalues --- 0.02263 0.02270 0.02285 0.02329 0.02413 Eigenvalues --- 0.02496 0.02793 0.03105 0.03714 0.04474 Eigenvalues --- 0.04908 0.05041 0.05139 0.05507 0.05576 Eigenvalues --- 0.05668 0.05975 0.06713 0.06955 0.07763 Eigenvalues --- 0.08190 0.08506 0.08796 0.09459 0.13043 Eigenvalues --- 0.13990 0.15538 0.15619 0.15959 0.15985 Eigenvalues --- 0.15996 0.16000 0.16004 0.16009 0.16012 Eigenvalues --- 0.16015 0.16067 0.16264 0.17369 0.18023 Eigenvalues --- 0.18964 0.19977 0.21842 0.21932 0.22029 Eigenvalues --- 0.22851 0.22983 0.23230 0.23689 0.24085 Eigenvalues --- 0.24530 0.24551 0.24805 0.24913 0.25012 Eigenvalues --- 0.25141 0.25301 0.25889 0.26618 0.27349 Eigenvalues --- 0.28258 0.29360 0.30273 0.30657 0.31235 Eigenvalues --- 0.33316 0.34136 0.34424 0.34596 0.34607 Eigenvalues --- 0.34699 0.34843 0.35062 0.35408 0.35487 Eigenvalues --- 0.35500 0.35511 0.35550 0.35588 0.35605 Eigenvalues --- 0.35798 0.35967 0.36121 0.36703 0.37716 Eigenvalues --- 0.38854 0.39465 0.40316 0.42471 0.42663 Eigenvalues --- 0.43026 0.43953 0.45747 0.45844 0.46363 Eigenvalues --- 0.46923 0.47029 0.47288 0.47518 0.48034 Eigenvalues --- 0.48391 0.49645 0.50517 0.50553 0.52384 Eigenvalues --- 0.53000 0.53755 0.54633 0.56507 0.60075 Eigenvalues --- 0.64570 0.68299 1.30246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.68940796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71816 0.28184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90236 0.00000 -0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 0.00000 -0.00000 2.13705 A41 2.15803 -0.00000 0.00000 -0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 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2.07377 0.00000 -0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 -0.00000 -0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 0.00000 2.07885 A79 2.12372 0.00000 -0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 -0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 -0.00000 0.00000 -0.00000 -3.11260 D5 1.23695 0.00000 -0.00000 0.00000 -0.00000 1.23695 D6 -0.88286 -0.00000 -0.00000 0.00000 -0.00000 -0.88286 D7 -2.98104 0.00000 -0.00000 0.00000 -0.00000 -2.98104 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 -0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14034 0.00000 -0.00000 0.00000 0.00000 -3.14034 D12 -3.07921 0.00000 0.00000 0.00000 0.00000 -3.07921 D13 0.07109 0.00000 -0.00000 0.00000 0.00000 0.07110 D14 -1.57202 0.00000 -0.00000 0.00000 -0.00000 -1.57202 D15 2.57298 0.00000 -0.00000 0.00000 -0.00000 2.57298 D16 0.52034 -0.00000 -0.00000 0.00000 -0.00000 0.52034 D17 1.49285 0.00000 -0.00000 -0.00000 -0.00000 1.49285 D18 -0.64534 0.00000 -0.00000 -0.00000 -0.00000 -0.64534 D19 -2.69798 -0.00000 -0.00000 -0.00000 -0.00000 -2.69798 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 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D24 0.00505 0.00000 -0.00000 0.00000 0.00000 0.00505 D25 3.13750 0.00000 0.00000 -0.00000 -0.00000 3.13750 D26 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D28 0.01258 0.00000 0.00000 -0.00000 0.00000 0.01258 D29 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D30 0.94803 -0.00000 -0.00000 0.00000 -0.00000 0.94803 D31 3.07504 -0.00000 -0.00000 0.00000 -0.00000 3.07504 D32 -1.09252 -0.00000 -0.00000 0.00000 -0.00000 -1.09252 D33 3.06866 -0.00000 -0.00000 0.00000 -0.00000 3.06866 D34 -1.08751 -0.00000 -0.00000 0.00000 -0.00000 -1.08751 D35 1.02810 -0.00000 -0.00000 0.00000 -0.00000 1.02810 D36 -1.10938 0.00000 -0.00000 0.00000 -0.00000 -1.10938 D37 1.01763 -0.00000 -0.00000 0.00000 -0.00000 1.01763 D38 3.13325 0.00000 -0.00000 0.00000 -0.00000 3.13325 D39 -1.00986 0.00000 -0.00000 0.00000 -0.00000 -1.00986 D40 1.11321 -0.00000 -0.00000 0.00000 -0.00000 1.11321 D41 -3.10521 0.00000 -0.00000 0.00000 -0.00000 -3.10521 D42 -3.12551 0.00000 -0.00000 0.00000 -0.00000 -3.12551 D43 -1.00245 -0.00000 -0.00000 0.00000 -0.00000 -1.00245 D44 1.06232 0.00000 -0.00000 0.00000 -0.00000 1.06232 D45 1.05328 -0.00000 -0.00000 0.00000 -0.00000 1.05327 D46 -3.10684 -0.00000 -0.00000 0.00000 -0.00000 -3.10685 D47 -1.04208 0.00000 -0.00000 0.00000 -0.00000 -1.04208 D48 -0.02086 0.00000 0.00000 0.00000 0.00000 -0.02086 D49 -3.13084 0.00000 0.00000 -0.00000 0.00000 -3.13084 D50 2.04811 -0.00000 0.00000 -0.00000 0.00000 2.04811 D51 -1.06187 -0.00000 0.00000 -0.00000 0.00000 -1.06187 D52 -2.12299 0.00000 0.00000 -0.00000 0.00000 -2.12299 D53 1.05022 0.00000 0.00000 -0.00000 0.00000 1.05022 D54 1.01285 0.00000 -0.00000 -0.00000 -0.00000 1.01285 D55 3.10672 0.00000 -0.00000 -0.00000 -0.00000 3.10672 D56 -1.08298 0.00000 -0.00000 -0.00000 -0.00000 -1.08298 D57 -1.11987 -0.00000 -0.00000 -0.00000 -0.00000 -1.11988 D58 0.97400 -0.00000 -0.00000 -0.00000 -0.00000 0.97400 D59 3.06748 -0.00000 -0.00000 -0.00000 -0.00000 3.06748 D60 3.09461 0.00000 -0.00000 -0.00000 -0.00000 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-0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.522067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947510 6.664933 2 9 0 -2.011512 10.803123 2.889723 3 9 0 2.350450 9.529472 -0.057380 4 8 0 1.107031 8.410693 4.442226 5 7 0 1.134154 11.170716 5.057500 6 7 0 2.182702 10.901455 5.860912 7 7 0 2.701716 12.555634 4.412699 8 7 0 -0.483061 7.355943 6.490669 9 7 0 3.712675 4.224935 12.039351 10 6 0 3.095466 11.756071 5.439312 11 6 0 1.462194 12.153000 4.199054 12 6 0 -0.086758 10.392952 5.137919 13 6 0 -0.044991 9.172815 4.182699 14 6 0 -1.330238 8.307952 4.366116 15 6 0 -1.303556 7.079365 3.446969 16 6 0 -1.463245 7.860842 5.798749 17 6 0 -2.194692 7.255977 8.035834 18 6 0 -0.875996 7.013158 7.769675 19 6 0 2.938071 4.698242 11.320488 20 6 0 0.107476 6.424445 8.696821 21 6 0 -0.142978 6.372039 10.074303 22 6 0 0.779613 5.803831 10.938405 23 6 0 1.975762 5.285736 10.427665 24 6 0 2.242387 5.340190 9.055324 25 6 0 1.310162 5.907487 8.199275 26 6 0 0.061083 9.664469 2.744107 27 6 0 1.175301 9.353179 1.965821 28 6 0 1.265850 9.842495 0.671818 29 6 0 0.286646 10.641007 0.103422 30 6 0 -0.829849 10.957601 0.870875 31 6 0 -0.920230 10.467492 2.162843 32 1 0 4.075887 11.808857 5.890953 33 1 0 0.774540 12.537133 3.457940 34 1 0 0.973780 7.975270 5.303793 35 1 0 -2.195496 8.928234 4.118759 36 1 0 -2.751205 7.051486 8.938394 37 1 0 -1.057058 6.792621 10.479355 38 1 0 0.584418 5.766392 12.004042 39 1 0 3.171365 4.937406 8.667866 40 1 0 1.505792 5.947157 7.134008 41 1 0 1.965620 8.736380 2.373628 42 1 0 0.400011 11.002632 -0.911416 43 1 0 -1.629128 11.578405 0.483669 44 1 0 -0.935032 11.038169 4.903689 45 1 0 -0.171311 10.052929 6.171592 46 1 0 -0.415623 6.478939 3.655568 47 1 0 -2.191418 6.465177 3.611199 48 1 0 -1.283093 7.385994 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828266 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455265 3.837915 5.507726 2.827901 0.000000 6 N 5.987565 5.140920 6.077553 3.061639 1.348120 7 N 7.641783 5.254071 5.409495 4.441219 2.188838 8 N 2.555509 5.214022 7.458549 2.799466 4.384273 9 N 9.343828 12.639405 13.278730 9.056835 10.180319 10 C 7.260359 5.787031 5.977157 4.017413 2.082106 11 C 6.584028 3.950082 5.078299 3.766980 1.345147 12 C 4.072465 2.987858 5.803163 2.416293 1.449831 13 C 4.022174 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882762 2.440620 3.840138 15 C 3.723287 3.831200 5.624521 2.928122 5.027464 16 C 1.734122 4.173732 7.184903 2.957838 4.272142 17 C 1.716959 6.252860 9.556527 5.014855 5.939434 18 C 2.539534 6.282289 8.832020 4.117938 5.355547 19 C 8.188716 11.525872 12.375054 8.027795 9.185427 20 C 3.984517 7.575310 9.555530 4.800612 6.068428 21 C 4.696666 8.645468 10.901264 6.118736 7.058802 22 C 6.071688 9.877479 11.715597 7.007373 7.969580 23 C 6.755366 10.156794 11.317502 6.807755 8.011240 24 C 6.293534 9.271134 10.030111 5.656651 7.155824 25 C 4.977566 7.949346 9.075974 4.519150 6.132153 26 C 5.240817 2.369259 3.620463 2.355752 2.961764 27 C 6.417433 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036242 4.584290 29 C 7.801848 3.615423 2.349607 4.946974 5.053884 30 C 6.868935 2.344342 3.607701 4.795080 4.629314 31 C 5.549073 1.353477 4.062833 3.679102 3.618570 32 H 8.065704 6.861145 6.599650 4.739244 3.123406 33 H 6.731936 3.330427 4.887432 4.255217 2.134246 34 H 4.165579 4.768276 5.749168 0.974498 3.208934 35 H 2.834422 2.249353 6.202197 3.358447 4.122685 36 H 2.452827 7.156001 10.634437 6.078565 6.864795 37 H 4.417732 8.636992 11.407202 6.614255 7.305180 38 H 6.771103 10.732116 12.757646 8.027859 8.818355 39 H 7.120633 9.729120 9.893983 5.846472 7.485929 40 H 4.918529 7.346141 8.078520 3.670656 5.633434 41 H 6.582502 4.511691 2.585901 2.263260 3.717593 42 H 8.834307 4.505986 2.589167 5.989951 6.016243 43 H 7.291828 2.556634 4.508647 5.761175 5.359279 44 H 4.094751 2.295672 6.138628 3.359553 2.079124 45 H 3.531280 3.836638 6.740428 2.705883 2.048142 46 H 4.207413 4.672467 5.544627 2.582437 5.136146 47 H 3.481093 4.401212 6.593705 3.918597 5.940818 48 H 4.619250 3.528225 4.881590 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480351 6.441859 0.000000 9 N 9.224416 11.339683 7.628583 0.000000 10 C 1.319565 1.359512 5.768218 10.032920 0.000000 11 C 2.201651 1.320671 5.661031 11.374935 2.088868 12 C 2.435518 3.602599 3.348196 10.005493 3.474979 13 C 3.281343 4.363572 2.969791 10.016415 4.256144 14 C 4.615346 5.856758 2.477449 10.048907 5.712104 15 C 5.708721 6.853054 3.164462 10.350815 6.722530 16 C 4.747854 6.427215 1.301705 8.885667 6.006983 17 C 6.097654 8.073926 2.308075 7.753215 7.414752 18 C 5.302628 7.401915 1.381215 6.860045 6.610471 19 C 8.298037 10.464799 6.488041 1.157927 9.188360 20 C 5.691447 7.916770 2.466481 5.385890 6.925727 21 C 6.608863 8.853411 3.731777 4.830893 7.807591 22 C 7.330442 9.584684 4.877064 3.508254 8.428071 23 C 7.241157 9.463521 5.082470 2.596093 8.246372 24 C 6.413696 8.592297 4.250739 3.508555 7.413961 25 C 5.582919 7.776402 2.869321 4.832105 6.708997 26 C 3.968107 4.256286 4.434198 11.372080 4.565787 27 C 4.310887 4.309625 5.216643 11.585040 4.639619 28 C 5.374821 4.839113 6.565109 12.913742 5.453280 29 C 6.067252 5.297945 7.223643 13.977484 6.132255 30 C 5.829158 5.250730 6.683882 13.809351 6.075876 31 C 4.846877 4.747701 5.348171 12.568959 5.340552 32 H 2.099626 2.152036 6.400946 9.769882 1.080737 33 H 3.229959 2.150793 6.133819 12.303084 3.150014 34 H 3.214722 4.975896 1.978542 8.181338 4.337554 35 H 5.108554 6.101403 3.321218 10.943641 6.142866 36 H 6.973995 8.972842 3.350900 7.706300 8.280112 37 H 6.979154 9.173059 4.068958 5.637105 8.202520 38 H 8.164646 10.402175 5.836392 3.487596 9.234571 39 H 6.665308 8.738673 4.893296 3.488200 7.544768 40 H 5.159851 7.246222 2.520734 5.647900 6.256401 41 H 4.110454 4.391622 4.985146 10.808864 4.448990 42 H 7.003760 6.004653 8.298736 14.987771 6.940093 43 H 6.625938 5.928614 7.431467 14.701774 6.849216 44 H 3.264235 3.971108 4.035043 10.905916 4.128824 45 H 2.521487 4.196607 2.733630 9.136819 3.756163 46 H 5.583322 6.871482 2.968414 9.613074 6.584650 47 H 6.623798 7.853587 3.464577 10.531417 7.699786 48 H 6.029632 6.830789 4.169459 11.308860 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914047 2.551042 1.534591 0.000000 16 C 5.435056 2.956855 2.518796 1.506663 2.483360 17 C 7.216269 4.762553 4.810627 3.914175 4.677927 18 C 6.680901 4.355691 4.268616 3.669746 4.344304 19 C 10.414723 8.933280 8.936918 8.922542 9.254915 20 C 7.408206 5.334094 5.287162 4.936560 5.475480 21 C 8.397300 6.367009 6.524182 6.143349 6.765265 22 C 9.284219 7.446897 7.594050 7.342825 7.879607 23 C 9.285401 7.636692 7.628396 7.536962 7.918406 24 C 8.402764 6.804512 6.607843 6.599994 6.859452 25 C 7.418309 5.607377 5.350859 5.237083 5.548804 26 C 3.205116 2.506567 1.523982 2.531171 3.006495 27 C 3.592859 3.568771 2.536965 3.623761 3.675426 28 C 4.221182 4.698787 3.806975 4.768892 4.683822 29 C 4.521309 5.054416 4.348111 5.121330 5.137445 30 C 4.214168 4.367914 3.843128 4.414492 4.679890 31 C 3.558516 3.090518 2.553830 3.112255 3.643532 32 H 3.132467 4.460882 5.181552 6.618735 7.568326 33 H 1.081515 2.856864 3.537731 4.810493 5.840020 34 H 4.348842 2.645269 1.931027 2.509664 3.071922 35 H 4.876911 2.762401 2.165313 1.092981 2.159902 36 H 8.138767 5.719116 5.868583 4.950109 5.679104 37 H 8.632641 6.514201 6.807165 6.304169 7.042546 38 H 10.123097 8.306575 8.554139 8.274258 8.860692 39 H 8.657733 7.269036 6.957037 7.080259 7.202130 40 H 6.865009 5.126957 4.638969 4.612770 4.771644 41 H 3.906266 3.820706 2.739667 3.875079 3.819067 42 H 5.344950 6.099435 5.431046 6.173120 6.106528 43 H 4.867291 5.044427 4.688195 5.085135 5.397082 44 H 2.736065 1.091209 2.188959 2.810562 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001379 4.198216 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939359 3.765106 2.455004 2.421152 25 C 4.155707 3.758874 2.487237 3.722142 1.400446 26 C 3.861020 6.236323 5.758810 10.319631 6.777515 27 C 4.886750 7.252598 6.585456 10.596490 7.417823 28 C 6.136800 8.537808 7.935504 11.943778 8.799180 29 C 6.574814 8.974332 8.560634 12.968002 9.573819 30 C 5.854489 8.179331 7.946962 12.750341 9.092497 31 C 4.506584 6.813964 6.585662 11.490570 7.752114 32 H 6.802742 8.040485 7.144891 9.018610 7.253487 33 H 5.688124 7.593686 7.199279 11.311443 8.078106 34 H 2.489411 4.245074 3.229227 7.127269 3.829906 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734905 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185299 5.879610 4.636445 2.673580 3.405810 40 H 3.776280 4.027392 2.685767 4.597589 2.150692 41 H 4.924950 7.180555 6.337318 9.864002 6.984305 42 H 7.639953 10.041076 9.638747 13.993090 10.647234 43 H 6.488286 8.720003 8.631024 13.624706 9.850633 44 H 3.342985 5.069720 4.941465 9.816869 6.063095 45 H 2.571643 3.923317 3.505804 8.053078 4.429492 46 H 2.756881 4.791201 4.174112 8.553897 5.068613 47 H 2.695087 4.494750 4.395855 9.426922 5.581230 48 H 3.437677 5.711754 5.399175 10.229313 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086657 9.048555 7.955434 6.740471 27 C 8.739138 9.657210 9.422719 8.216070 7.123687 28 C 10.121047 11.043099 10.790949 9.565957 8.494048 29 C 10.854821 11.875948 11.752533 10.585846 9.433802 30 C 10.305448 11.423961 11.461838 10.391301 9.153618 31 C 8.942486 10.082147 10.175689 9.154106 7.887128 32 H 8.053461 8.508968 8.218478 7.430923 6.914025 33 H 9.089911 10.064529 10.129302 9.234785 8.168191 34 H 5.155120 6.041664 5.872957 4.756784 3.573890 35 H 6.798196 8.069742 8.394610 7.545763 6.169696 36 H 2.924856 4.245393 5.261180 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326866 9.130272 8.762110 7.500385 6.509257 42 H 11.934122 12.945652 12.796119 11.610060 10.478242 43 H 11.013408 12.183975 12.307557 11.286152 10.016451 44 H 7.009663 8.170441 8.489848 7.732983 6.498128 45 H 5.364784 6.456129 6.741677 6.029242 4.846746 46 H 6.425412 7.411078 7.280368 6.125286 4.893890 47 H 6.780597 7.934252 8.075932 7.110747 5.798493 48 H 7.825688 8.926530 8.915940 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463553 6.245178 7.015535 7.070507 33 H 3.044795 3.539010 3.907036 3.884087 3.429562 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065965 36 H 7.287375 8.326585 9.605350 10.008493 9.167017 37 H 8.326573 9.166251 10.530215 11.147897 10.474807 38 H 10.060580 10.676145 12.062266 12.863720 12.365121 39 H 8.192063 8.270473 9.572234 10.686551 10.632287 40 H 5.931005 6.198417 7.549247 8.540942 8.353838 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990459 4.917544 4.969185 4.034989 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347478 3.694258 4.800377 5.516678 5.290039 47 H 4.007628 4.731028 5.656761 5.990230 5.435542 48 H 2.667864 3.178205 3.938776 4.281113 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376460 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966308 4.925187 0.000000 35 H 2.796646 7.125231 4.720376 3.515219 0.000000 36 H 7.805745 8.861640 8.518132 5.285756 5.201911 37 H 9.093282 8.518403 9.254968 5.684137 6.805444 38 H 11.009701 9.277478 10.904813 7.065698 8.938840 39 H 9.467752 7.466340 9.520711 5.037359 8.088528 40 H 7.143633 6.519977 7.581292 2.783158 5.628328 41 H 3.371841 5.124931 4.127969 3.185734 4.516324 42 H 3.388286 7.773949 4.646100 6.937071 6.028471 43 H 2.134547 7.863780 3.942471 6.556776 4.534100 44 H 2.799665 5.165071 2.694386 3.631116 2.580060 45 H 4.099122 4.604425 3.798658 2.526060 3.094574 46 H 4.288521 7.319743 6.177156 2.624137 3.062930 47 H 4.442092 8.545836 6.759368 3.894064 2.514813 48 H 3.111748 7.776603 5.647112 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959722 2.479204 0.000000 41 H 8.257328 8.866657 10.172189 7.450065 5.536464 42 H 11.070704 12.230982 13.937765 11.671762 9.566056 43 H 9.655798 11.097060 13.091917 11.581394 9.260977 44 H 5.955752 7.009110 8.973037 8.261406 6.070449 45 H 4.829049 5.474576 7.277569 6.601018 4.538313 46 H 5.804396 6.861043 8.438295 6.353420 4.009261 47 H 5.388518 6.968900 8.867547 7.527511 5.133020 48 H 6.710709 8.105470 9.918240 8.070876 5.680702 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552396 7.169194 6.066694 1.778074 0.000000 46 H 3.522744 6.479692 6.126834 4.755436 4.377610 47 H 4.896010 6.910720 6.020192 4.915414 4.848547 48 H 3.518282 5.183667 4.622094 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925670743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000000 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3111 1505. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000068 -0.000002940 -0.000001205 2 9 -0.000000978 -0.000001328 -0.000000272 3 9 0.000001011 0.000002906 0.000000932 4 8 0.000000460 0.000000878 0.000000217 5 7 -0.000002082 0.000000561 0.000000995 6 7 -0.000002120 0.000001446 0.000001087 7 7 -0.000002787 0.000002122 0.000001860 8 7 0.000000605 -0.000000926 -0.000000617 9 7 0.000001232 0.000001262 0.000000109 10 6 -0.000002642 0.000002358 0.000001525 11 6 -0.000002459 0.000001218 0.000001230 12 6 -0.000001309 -0.000000218 0.000000270 13 6 -0.000000155 -0.000000059 0.000000057 14 6 0.000000531 -0.000001113 -0.000000602 15 6 0.000001849 -0.000000868 -0.000000871 16 6 0.000000466 -0.000001562 -0.000000691 17 6 0.000000109 -0.000002607 -0.000001129 18 6 0.000000441 -0.000001471 -0.000000825 19 6 0.000001315 0.000000673 0.000000161 20 6 0.000000637 -0.000000941 -0.000000486 21 6 0.000000198 -0.000001408 -0.000000650 22 6 0.000000288 -0.000000812 -0.000000448 23 6 0.000000900 0.000000236 -0.000000265 24 6 0.000001379 0.000000697 -0.000000185 25 6 0.000001209 0.000000140 -0.000000292 26 6 -0.000000036 0.000000393 0.000000194 27 6 0.000000560 0.000001466 0.000000432 28 6 0.000000550 0.000001862 0.000000560 29 6 0.000000070 0.000001178 0.000000498 30 6 -0.000000414 0.000000088 0.000000142 31 6 -0.000000549 -0.000000209 0.000000003 32 1 -0.000002831 0.000002929 0.000002007 33 1 -0.000002658 0.000000848 0.000001005 34 1 0.000000485 0.000000536 0.000000114 35 1 0.000000125 -0.000001743 -0.000000762 36 1 0.000000038 -0.000003288 -0.000001370 37 1 -0.000000253 -0.000002253 -0.000000864 38 1 0.000000067 -0.000001273 -0.000000521 39 1 0.000001831 0.000001537 0.000000140 40 1 0.000001514 0.000000547 -0.000000195 41 1 0.000000872 0.000002021 0.000000610 42 1 0.000000125 0.000001505 0.000000594 43 1 -0.000000808 -0.000000466 0.000000043 44 1 -0.000001876 -0.000000898 0.000000133 45 1 -0.000001489 -0.000000586 0.000000179 46 1 0.000002266 -0.000000201 -0.000000716 47 1 0.000002292 -0.000001627 -0.000001317 48 1 0.000001952 -0.000000611 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 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 0.000000258 RMS 0.000000058 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 5.73D-11 DEPred=-6.52D-12 R=-8.79D+00 Trust test=-8.79D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00235 0.00349 0.00448 0.00546 Eigenvalues --- 0.00727 0.00994 0.01129 0.01361 0.01651 Eigenvalues --- 0.01747 0.01821 0.01930 0.02094 0.02105 Eigenvalues --- 0.02151 0.02158 0.02190 0.02201 0.02205 Eigenvalues --- 0.02208 0.02213 0.02223 0.02235 0.02248 Eigenvalues --- 0.02264 0.02269 0.02285 0.02294 0.02413 Eigenvalues --- 0.02494 0.02805 0.03098 0.03720 0.04481 Eigenvalues --- 0.04852 0.04963 0.05188 0.05505 0.05569 Eigenvalues --- 0.05663 0.05965 0.06715 0.06973 0.07811 Eigenvalues --- 0.07884 0.08531 0.08782 0.09441 0.13022 Eigenvalues --- 0.13993 0.15530 0.15649 0.15950 0.15986 Eigenvalues --- 0.15995 0.15999 0.16003 0.16007 0.16010 Eigenvalues --- 0.16013 0.16073 0.16271 0.17452 0.18013 Eigenvalues --- 0.19089 0.20005 0.21795 0.21994 0.22015 Eigenvalues --- 0.22865 0.22957 0.23365 0.23655 0.24075 Eigenvalues --- 0.24494 0.24670 0.24821 0.24922 0.25014 Eigenvalues --- 0.25093 0.25289 0.25855 0.26560 0.27502 Eigenvalues --- 0.28572 0.29404 0.30283 0.30636 0.31183 Eigenvalues --- 0.33151 0.34110 0.34246 0.34546 0.34605 Eigenvalues --- 0.34671 0.34847 0.35053 0.35402 0.35479 Eigenvalues --- 0.35494 0.35507 0.35549 0.35585 0.35597 Eigenvalues --- 0.35783 0.35966 0.36113 0.36660 0.37464 Eigenvalues --- 0.38847 0.39599 0.40313 0.42465 0.42664 Eigenvalues --- 0.43076 0.44027 0.45695 0.45845 0.46364 Eigenvalues --- 0.46879 0.47083 0.47301 0.47505 0.48049 Eigenvalues --- 0.48470 0.49669 0.50470 0.50754 0.52267 Eigenvalues --- 0.53080 0.53749 0.54628 0.56567 0.60078 Eigenvalues --- 0.64590 0.68037 1.30097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.97455980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29739976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 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-0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000261 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.737261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947559 6.664947 2 9 0 -2.011519 10.803101 2.889713 3 9 0 2.350469 9.529496 -0.057370 4 8 0 1.107040 8.410704 4.442231 5 7 0 1.134134 11.170731 5.057495 6 7 0 2.182686 10.901484 5.860907 7 7 0 2.701673 12.555679 4.412703 8 7 0 -0.483057 7.355926 6.490664 9 7 0 3.712654 4.224876 12.039341 10 6 0 3.095436 11.756117 5.439312 11 6 0 1.462158 12.153026 4.199056 12 6 0 -0.086769 10.392953 5.137916 13 6 0 -0.044987 9.172815 4.182698 14 6 0 -1.330227 8.307939 4.366112 15 6 0 -1.303524 7.079346 3.446973 16 6 0 -1.463235 7.860841 5.798747 17 6 0 -2.194674 7.256026 8.035849 18 6 0 -0.875987 7.013169 7.769678 19 6 0 2.938055 4.698194 11.320480 20 6 0 0.107479 6.424441 8.696822 21 6 0 -0.142948 6.372088 10.074311 22 6 0 0.779637 5.803865 10.938410 23 6 0 1.975752 5.285703 10.427659 24 6 0 2.242350 5.340104 9.055311 25 6 0 1.310131 5.907417 8.199265 26 6 0 0.061088 9.664468 2.744107 27 6 0 1.175313 9.353190 1.965825 28 6 0 1.265862 9.842506 0.671823 29 6 0 0.286652 10.641006 0.103422 30 6 0 -0.829850 10.957589 0.870870 31 6 0 -0.920231 10.467481 2.162838 32 1 0 4.075856 11.808917 5.890954 33 1 0 0.774498 12.537150 3.457944 34 1 0 0.973789 7.975274 5.303794 35 1 0 -2.195490 8.928210 4.118745 36 1 0 -2.751182 7.051559 8.938418 37 1 0 -1.057001 6.792723 10.479370 38 1 0 0.584464 5.766467 12.004053 39 1 0 3.171302 4.937268 8.667845 40 1 0 1.505739 5.947046 7.133993 41 1 0 1.965637 8.736400 2.373636 42 1 0 0.400017 11.002632 -0.911417 43 1 0 -1.629134 11.578383 0.483659 44 1 0 -0.935050 11.038160 4.903684 45 1 0 -0.171317 10.052931 6.171589 46 1 0 -0.415590 6.478927 3.655587 47 1 0 -2.191385 6.465153 3.611197 48 1 0 -1.283051 7.385970 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828236 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660512 4.226025 4.800439 0.000000 5 N 5.455220 3.837912 5.507719 2.827903 0.000000 6 N 5.987525 5.140917 6.077541 3.061641 1.348119 7 N 7.641736 5.254066 5.409499 4.441232 2.188838 8 N 2.555509 5.214025 7.458554 2.799472 4.384292 9 N 9.343828 12.639417 13.278740 9.056846 10.180365 10 C 7.260317 5.787027 5.977151 4.017422 2.082106 11 C 6.583979 3.950077 5.078304 3.766991 1.345147 12 C 4.072420 2.987858 5.803161 2.416293 1.449832 13 C 4.022155 2.863021 4.882992 1.405468 2.479368 14 C 2.842628 2.978212 5.882764 2.440620 3.840139 15 C 3.723315 3.831206 5.624528 2.928118 5.027464 16 C 1.734122 4.173726 7.184905 2.957838 4.272137 17 C 1.716959 6.252839 9.556526 5.014847 5.939400 18 C 2.539533 6.282283 8.832022 4.117938 5.355544 19 C 8.188715 11.525883 12.375063 8.027805 9.185468 20 C 3.984517 7.575310 9.555534 4.800615 6.068442 21 C 4.696668 8.645454 10.901253 6.118722 7.058779 22 C 6.071689 9.877471 11.715588 7.007364 7.969572 23 C 6.755366 10.156802 11.317509 6.807763 8.011275 24 C 6.293532 9.271155 10.030136 5.656679 7.155898 25 C 4.977564 7.949366 9.076000 4.519181 6.132223 26 C 5.240801 2.369259 3.620463 2.355752 2.961760 27 C 6.417426 3.621010 2.346358 2.650570 3.586583 28 C 7.575738 4.072224 1.343901 4.036243 4.584284 29 C 7.801836 3.615423 2.349607 4.946974 5.053878 30 C 6.868917 2.344342 3.607701 4.795080 4.629309 31 C 5.549052 1.353477 4.062834 3.679102 3.618566 32 H 8.065665 6.861140 6.599642 4.739253 3.123405 33 H 6.731884 3.330421 4.887443 4.255228 2.134246 34 H 4.165570 4.768276 5.749168 0.974498 3.208944 35 H 2.834418 2.249351 6.202195 3.358447 4.122688 36 H 2.452827 7.155976 10.634435 6.078557 6.864752 37 H 4.417735 8.636962 11.407176 6.614226 7.305118 38 H 6.771105 10.732101 12.757628 8.027840 8.818325 39 H 7.120631 9.729154 9.894023 5.846516 7.486036 40 H 4.918523 7.346174 8.078565 3.670715 5.633544 41 H 6.582499 4.511692 2.585901 2.263261 3.717589 42 H 8.834296 4.505986 2.589167 5.989951 6.016236 43 H 7.291808 2.556634 4.508647 5.761175 5.359274 44 H 4.094695 2.295674 6.138628 3.359553 2.079124 45 H 3.531232 3.836640 6.740425 2.705881 2.048142 46 H 4.207438 4.672476 5.544646 2.582436 5.136148 47 H 3.481140 4.401213 6.593710 3.918596 5.940818 48 H 4.619276 3.528236 4.881591 3.307300 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480375 6.441882 0.000000 9 N 9.224475 11.339751 7.628583 0.000000 10 C 1.319565 1.359512 5.768243 10.032992 0.000000 11 C 2.201651 1.320671 5.661051 11.374988 2.088868 12 C 2.435518 3.602600 3.348209 10.005521 3.474980 13 C 3.281343 4.363578 2.969798 10.016427 4.256147 14 C 4.615349 5.856764 2.477447 10.048904 5.712108 15 C 5.708719 6.853062 3.164446 10.350788 6.722533 16 C 4.747854 6.427214 1.301705 8.885667 6.006984 17 C 6.097624 8.073892 2.308075 7.753215 7.414722 18 C 5.302630 7.401915 1.381215 6.860045 6.610474 19 C 8.298091 10.464861 6.488040 1.157927 9.188426 20 C 5.691468 7.916791 2.466481 5.385889 6.925751 21 C 6.608841 8.853388 3.731774 4.830893 7.807568 22 C 7.330436 9.584678 4.877062 3.508253 8.428067 23 C 7.241204 9.463572 5.082470 2.596093 8.246427 24 C 6.413791 8.592398 4.250740 3.508555 7.414069 25 C 5.583008 7.776492 2.869324 4.832105 6.709094 26 C 3.968102 4.256290 4.434202 11.372091 4.565785 27 C 4.310879 4.309631 5.216648 11.585051 4.639616 28 C 5.374811 4.839116 6.565113 12.913753 5.453274 29 C 6.067243 5.297943 7.223646 13.977495 6.132248 30 C 5.829151 5.250727 6.683886 13.809363 6.075869 31 C 4.846872 4.747700 5.348174 12.568971 5.340547 32 H 2.099626 2.152036 6.400974 9.769966 1.080737 33 H 3.229958 2.150794 6.133833 12.303131 3.150014 34 H 3.214734 4.975916 1.978548 8.181348 4.337572 35 H 5.108558 6.101406 3.321220 10.943644 6.142871 36 H 6.973955 8.972795 3.350900 7.706298 8.280069 37 H 6.979090 9.172990 4.068954 5.637105 8.202451 38 H 8.164615 10.402142 5.836389 3.487595 9.234539 39 H 6.665443 8.738819 4.893298 3.488201 7.544924 40 H 5.159986 7.246358 2.520739 5.647901 6.256548 41 H 4.110445 4.391633 4.985151 10.808874 4.448990 42 H 7.003749 6.004650 8.298740 14.987783 6.940085 43 H 6.625931 5.928608 7.431470 14.701787 6.849208 44 H 3.264235 3.971105 4.035052 10.905942 4.128822 45 H 2.521487 4.196606 2.733646 9.136846 3.756162 46 H 5.583322 6.871497 2.968391 9.613037 6.584658 47 H 6.623800 7.853593 3.464563 10.531388 7.699791 48 H 6.029625 6.830793 4.169444 11.308830 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550136 0.000000 14 C 4.754999 2.547381 1.559965 0.000000 15 C 5.827251 3.914047 2.551042 1.534590 0.000000 16 C 5.435052 2.956848 2.518793 1.506663 2.483361 17 C 7.216233 4.762520 4.810614 3.914174 4.677942 18 C 6.680898 4.355684 4.268614 3.669745 4.344301 19 C 10.414771 8.933305 8.936929 8.922540 9.254890 20 C 7.408221 5.334101 5.287166 4.936558 5.475467 21 C 8.397276 6.366986 6.524169 6.143345 6.765261 22 C 9.284211 7.446887 7.594042 7.342820 7.879596 23 C 9.285440 7.636713 7.628406 7.536959 7.918383 24 C 8.402846 6.804562 6.607870 6.599995 6.859420 25 C 7.418384 5.607425 5.350886 5.237084 5.548774 26 C 3.205120 2.506566 1.523981 2.531171 3.006500 27 C 3.592866 3.568769 2.536965 3.623763 3.675432 28 C 4.221185 4.698786 3.806974 4.768893 4.683829 29 C 4.521309 5.054414 4.348110 5.121331 5.137452 30 C 4.214166 4.367913 3.843128 4.414492 4.679897 31 C 3.558514 3.090518 2.553829 3.112255 3.643538 32 H 3.132467 4.460882 5.181556 6.618740 7.568329 33 H 1.081515 2.856863 3.537735 4.810495 5.840027 34 H 4.348858 2.645273 1.931028 2.509661 3.071909 35 H 4.876913 2.762406 2.165314 1.092981 2.159902 36 H 8.138719 5.719075 5.868568 4.950110 5.679124 37 H 8.632575 6.514149 6.807135 6.304162 7.042551 38 H 10.123065 8.306549 8.554122 8.274253 8.860686 39 H 8.657853 7.269108 6.957077 7.080261 7.202089 40 H 6.865125 5.127035 4.639017 4.612773 4.771601 41 H 3.906275 3.820704 2.739667 3.875082 3.819070 42 H 5.344949 6.099434 5.431046 6.173121 6.106536 43 H 4.867287 5.044427 4.688195 5.085135 5.397091 44 H 2.736061 1.091209 2.188959 2.810562 4.234381 45 H 3.312028 1.091442 2.178590 2.765469 4.188989 46 H 6.001391 4.198216 2.769878 2.164876 1.091994 47 H 6.785709 4.710402 3.502152 2.169642 1.092016 48 H 5.788085 4.239788 2.812102 2.173149 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715929 3.024277 2.501931 3.721214 1.401046 22 C 5.973086 4.402290 3.774171 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939356 3.765106 2.455004 2.421152 25 C 4.155708 3.758871 2.487236 3.722142 1.400446 26 C 3.861018 6.236313 5.758808 10.319641 6.777517 27 C 4.886751 7.252593 6.585457 10.596499 7.417827 28 C 6.136801 8.537803 7.935504 11.943788 8.799183 29 C 6.574812 8.974323 8.560632 12.968012 9.573821 30 C 5.854486 8.179318 7.946958 12.750352 9.092499 31 C 4.506580 6.813949 6.585658 11.490580 7.752116 32 H 6.802745 8.040457 7.144897 9.018687 7.253516 33 H 5.688117 7.593647 7.199272 11.311484 8.078116 34 H 2.489409 4.245068 3.229226 7.127278 3.829910 35 H 2.120821 4.259097 4.328717 9.803637 5.703623 36 H 3.488735 1.079879 2.209928 6.601512 2.936595 37 H 4.818104 2.734912 2.724663 4.588572 2.160815 38 H 6.861872 5.068435 4.649420 2.673550 3.405616 39 H 6.185300 5.879606 4.636444 2.673580 3.405809 40 H 3.776281 4.027385 2.685765 4.597590 2.150691 41 H 4.924953 7.180554 6.337320 9.864011 6.984310 42 H 7.639952 10.041068 9.638745 13.993100 10.647237 43 H 6.488282 8.719988 8.631019 13.624717 9.850634 44 H 3.342974 5.069680 4.941454 9.816892 6.063098 45 H 2.571638 3.923279 3.505795 8.053103 4.429499 46 H 2.756879 4.791213 4.174102 8.553861 5.068592 47 H 2.695093 4.494779 4.395858 9.426895 5.581220 48 H 3.437678 5.711767 5.399170 10.229285 6.520983 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038239 9.086648 9.048563 7.955459 6.740496 27 C 8.739126 9.657201 9.422727 8.216095 7.123713 28 C 10.121034 11.043090 10.790956 9.565982 8.494072 29 C 10.854808 11.875940 11.752541 10.585870 9.433825 30 C 10.305435 11.423952 11.461846 10.391324 9.153640 31 C 8.942472 10.082139 10.175697 9.154129 7.887150 32 H 8.053440 8.508967 8.218543 7.431045 6.914133 33 H 9.089885 10.064518 10.129335 9.234856 8.168255 34 H 5.155108 6.041656 5.872965 4.756810 3.573920 35 H 6.798195 8.069742 8.394612 7.545768 6.169701 36 H 2.924862 4.245397 5.261178 5.279972 4.283652 37 H 1.084666 2.135837 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326854 9.130263 8.762117 7.500411 6.509285 42 H 11.934109 12.945643 12.796126 11.610084 10.478265 43 H 11.013395 12.183967 12.307566 11.286174 10.016472 44 H 7.009639 8.170429 8.489866 7.733027 6.498170 45 H 5.364760 6.456117 6.741698 6.029293 4.846797 46 H 6.425400 7.411059 7.280334 6.125241 4.893848 47 H 6.780605 7.934250 8.075908 7.110704 5.798453 48 H 7.825682 8.926517 8.915915 7.805330 6.523506 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533504 5.463550 6.245171 7.015526 7.070499 33 H 3.044802 3.539021 3.907046 3.884092 3.429562 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742964 4.022187 4.969725 5.021705 4.065962 36 H 7.287362 8.326579 9.605343 10.008482 9.167001 37 H 8.326544 9.166224 10.530187 11.147869 10.474778 38 H 10.060563 10.676127 12.062248 12.863702 12.365104 39 H 8.192102 8.270514 9.572274 10.686589 10.632324 40 H 5.931049 6.198463 7.549290 8.540981 8.353875 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990460 4.917545 4.969186 4.034991 45 H 3.457247 4.471186 5.688338 6.113774 5.417537 46 H 3.347490 3.694273 4.800395 5.516695 5.290054 47 H 4.007629 4.731031 5.656765 5.990234 5.435544 48 H 2.667865 3.178203 3.938778 4.281119 3.911063 31 32 33 34 35 31 C 0.000000 32 H 6.376455 0.000000 33 H 2.972025 4.165193 0.000000 34 H 4.434412 4.966326 4.925200 0.000000 35 H 2.796643 7.125236 4.720374 3.515218 0.000000 36 H 7.805727 8.861599 8.518082 5.285749 5.201909 37 H 9.093253 8.518333 9.254904 5.684111 6.805440 38 H 11.009684 9.277445 10.904780 7.065682 8.938839 39 H 9.467788 7.466518 9.520816 5.037398 8.088535 40 H 7.143671 6.520136 7.581393 2.783218 5.628335 41 H 3.371841 5.124930 4.127982 3.185735 4.516324 42 H 3.388286 7.773939 4.646105 6.937071 6.028467 43 H 2.134547 7.863771 3.942467 6.556776 4.534096 44 H 2.799667 5.165069 2.694381 3.631119 2.580064 45 H 4.099123 4.604425 3.798656 2.526063 3.094583 46 H 4.288534 7.319750 6.177170 2.624122 3.062931 47 H 4.442094 8.545841 6.759370 3.894056 2.514810 48 H 3.111756 7.776599 5.647119 3.725535 2.483801 36 37 38 39 40 36 H 0.000000 37 H 2.304729 0.000000 38 H 4.709152 2.464197 0.000000 39 H 6.294383 4.960129 4.302276 0.000000 40 H 4.753659 4.298180 4.959722 2.479205 0.000000 41 H 8.257326 8.866631 10.172171 7.450107 5.536515 42 H 11.070694 12.230955 13.937747 11.671800 9.566095 43 H 9.655779 11.097032 13.091900 11.581430 9.261011 44 H 5.955703 7.009057 8.973009 8.261472 6.070516 45 H 4.829003 5.474519 7.277541 6.601091 4.538395 46 H 5.804412 6.861041 8.438281 6.353365 4.009203 47 H 5.388555 6.968926 8.867555 7.527453 5.132957 48 H 6.710728 8.105472 9.918232 8.070834 5.680662 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966495 4.506686 0.000000 45 H 4.552393 7.169193 6.066695 1.778074 0.000000 46 H 3.522758 6.479710 6.126848 4.755438 4.377607 47 H 4.896014 6.910724 6.020194 4.915414 4.848549 48 H 3.518277 5.183675 4.622106 4.442303 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359005 0.0722491 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923490110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000005 0.000018 -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 3.77D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3123 1666. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2037 58. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 -0.000000112 -0.000002954 -0.000001246 2 9 -0.000001030 -0.000001272 -0.000000245 3 9 0.000001029 0.000002876 0.000000893 4 8 0.000000543 0.000000873 0.000000305 5 7 -0.000002326 0.000001108 0.000000963 6 7 -0.000001902 0.000001305 0.000001239 7 7 -0.000003016 0.000002151 0.000001575 8 7 0.000000531 -0.000000839 -0.000000409 9 7 0.000001312 0.000001236 0.000000165 10 6 -0.000002518 0.000002213 0.000001759 11 6 -0.000002762 0.000000882 0.000001077 12 6 -0.000001057 -0.000000181 0.000000146 13 6 -0.000000283 -0.000000196 0.000000139 14 6 0.000000797 -0.000000801 -0.000000650 15 6 0.000001609 -0.000000923 -0.000000897 16 6 0.000000515 -0.000001672 -0.000000622 17 6 0.000000273 -0.000002731 -0.000001094 18 6 0.000000548 -0.000001482 -0.000000837 19 6 0.000001009 0.000000849 -0.000000116 20 6 0.000000498 -0.000000876 -0.000000626 21 6 0.000000201 -0.000001467 -0.000000670 22 6 0.000000262 -0.000000886 -0.000000486 23 6 0.000001129 0.000000103 -0.000000032 24 6 0.000001257 0.000000864 -0.000000223 25 6 0.000001312 0.000000131 -0.000000275 26 6 0.000000115 0.000000391 -0.000000025 27 6 0.000000436 0.000001408 0.000000642 28 6 0.000000460 0.000001919 0.000000527 29 6 0.000000177 0.000001176 0.000000405 30 6 -0.000000455 0.000000087 0.000000309 31 6 -0.000000431 -0.000000264 -0.000000168 32 1 -0.000002751 0.000002923 0.000002037 33 1 -0.000002456 0.000000914 0.000001151 34 1 0.000000497 0.000000540 0.000000033 35 1 0.000000110 -0.000001736 -0.000000733 36 1 -0.000000015 -0.000003320 -0.000001364 37 1 -0.000000293 -0.000002309 -0.000000823 38 1 0.000000011 -0.000001308 -0.000000522 39 1 0.000001900 0.000001585 0.000000122 40 1 0.000001580 0.000000583 -0.000000161 41 1 0.000000812 0.000002048 0.000000597 42 1 0.000000132 0.000001501 0.000000594 43 1 -0.000000848 -0.000000444 0.000000061 44 1 -0.000001918 -0.000000946 0.000000175 45 1 -0.000001537 -0.000000600 0.000000168 46 1 0.000002339 -0.000000180 -0.000000700 47 1 0.000002346 -0.000001622 -0.000001321 48 1 0.000001970 -0.000000658 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000084 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 75 93 DE= -7.41D-11 DEPred=-2.74D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00242 0.00342 0.00454 0.00574 Eigenvalues --- 0.00722 0.00983 0.01090 0.01382 0.01652 Eigenvalues --- 0.01743 0.01823 0.01932 0.02092 0.02106 Eigenvalues --- 0.02150 0.02158 0.02188 0.02201 0.02205 Eigenvalues --- 0.02207 0.02214 0.02226 0.02235 0.02248 Eigenvalues --- 0.02262 0.02269 0.02286 0.02290 0.02419 Eigenvalues --- 0.02495 0.02805 0.03095 0.03745 0.04470 Eigenvalues --- 0.04914 0.04971 0.05163 0.05487 0.05561 Eigenvalues --- 0.05663 0.05958 0.06721 0.07039 0.07859 Eigenvalues --- 0.08060 0.08433 0.08780 0.09465 0.12972 Eigenvalues --- 0.13483 0.15538 0.15685 0.15963 0.15987 Eigenvalues --- 0.15995 0.15999 0.16003 0.16010 0.16012 Eigenvalues --- 0.16019 0.16069 0.16265 0.17371 0.17999 Eigenvalues --- 0.19014 0.20191 0.21601 0.21883 0.22003 Eigenvalues --- 0.22812 0.22943 0.23403 0.23619 0.24065 Eigenvalues --- 0.24399 0.24570 0.24811 0.24914 0.24982 Eigenvalues --- 0.25091 0.25243 0.25858 0.26744 0.27594 Eigenvalues --- 0.28495 0.29394 0.30242 0.30645 0.31225 Eigenvalues --- 0.33243 0.34177 0.34220 0.34549 0.34609 Eigenvalues --- 0.34695 0.34896 0.35056 0.35416 0.35490 Eigenvalues --- 0.35502 0.35518 0.35548 0.35587 0.35598 Eigenvalues --- 0.35776 0.35970 0.36117 0.36821 0.37632 Eigenvalues --- 0.38787 0.39574 0.40270 0.42469 0.42660 Eigenvalues --- 0.42993 0.43994 0.45636 0.45841 0.46376 Eigenvalues --- 0.46788 0.46990 0.47306 0.47580 0.48054 Eigenvalues --- 0.48460 0.49665 0.50414 0.51491 0.52368 Eigenvalues --- 0.53050 0.53725 0.54659 0.56585 0.60108 Eigenvalues --- 0.64490 0.68181 1.30071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.59067000D-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= 1.69289028D-03 Quartic linear search produced a step of -0.14005. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84153 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 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A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 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0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.769536D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963013 7.947589 6.664958 2 9 0 -2.011516 10.803104 2.889714 3 9 0 2.350464 9.529482 -0.057374 4 8 0 1.107047 8.410714 4.442237 5 7 0 1.134131 11.170747 5.057487 6 7 0 2.182690 10.901506 5.860892 7 7 0 2.701659 12.555697 4.412677 8 7 0 -0.483056 7.355927 6.490669 9 7 0 3.712640 4.224840 12.039336 10 6 0 3.095433 11.756141 5.439286 11 6 0 1.462144 12.153039 4.199041 12 6 0 -0.086767 10.392961 5.137916 13 6 0 -0.044983 9.172822 4.182701 14 6 0 -1.330219 8.307941 4.366117 15 6 0 -1.303506 7.079342 3.446988 16 6 0 -1.463230 7.860852 5.798755 17 6 0 -2.194670 7.256046 8.035859 18 6 0 -0.875986 7.013175 7.769685 19 6 0 2.938043 4.698166 11.320477 20 6 0 0.107476 6.424438 8.696826 21 6 0 -0.142959 6.372065 10.074313 22 6 0 0.779623 5.803834 10.938410 23 6 0 1.975743 5.285683 10.427659 24 6 0 2.242349 5.340104 9.055313 25 6 0 1.310133 5.907424 8.199269 26 6 0 0.061090 9.664469 2.744108 27 6 0 1.175313 9.353186 1.965825 28 6 0 1.265859 9.842498 0.671820 29 6 0 0.286649 10.640997 0.103418 30 6 0 -0.829851 10.957584 0.870868 31 6 0 -0.920229 10.467480 2.162838 32 1 0 4.075857 11.808945 5.890920 33 1 0 0.774478 12.537159 3.457932 34 1 0 0.973792 7.975278 5.303796 35 1 0 -2.195485 8.928206 4.118741 36 1 0 -2.751178 7.051587 8.938429 37 1 0 -1.057016 6.792690 10.479372 38 1 0 0.584443 5.766420 12.004051 39 1 0 3.171306 4.937277 8.667848 40 1 0 1.505748 5.947068 7.133999 41 1 0 1.965637 8.736397 2.373636 42 1 0 0.400013 11.002619 -0.911422 43 1 0 -1.629136 11.578378 0.483657 44 1 0 -0.935054 11.038162 4.903689 45 1 0 -0.171308 10.052940 6.171591 46 1 0 -0.415573 6.478925 3.655617 47 1 0 -2.191367 6.465150 3.611206 48 1 0 -1.283020 7.385956 2.398810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828227 0.000000 3 F 8.713505 5.416116 0.000000 4 O 4.660511 4.226025 4.800440 0.000000 5 N 5.455208 3.837902 5.507724 2.827905 0.000000 6 N 5.987521 5.140908 6.077538 3.061639 1.348119 7 N 7.641724 5.254048 5.409499 4.441232 2.188838 8 N 2.555509 5.214029 7.458555 2.799478 4.384307 9 N 9.343828 12.639426 13.278748 9.056852 10.180400 10 C 7.260311 5.787014 5.977145 4.017420 2.082106 11 C 6.583964 3.950060 5.078310 3.766993 1.345147 12 C 4.072406 2.987856 5.803166 2.416292 1.449831 13 C 4.022150 2.863021 4.882992 1.405468 2.479368 14 C 2.842629 2.978215 5.882759 2.440619 3.840139 15 C 3.723325 3.831219 5.624520 2.928112 5.027462 16 C 1.734122 4.173725 7.184903 2.957840 4.272138 17 C 1.716959 6.252836 9.556525 5.014849 5.939401 18 C 2.539534 6.282285 8.832023 4.117942 5.355557 19 C 8.188716 11.525891 12.375070 8.027811 9.185502 20 C 3.984517 7.575314 9.555538 4.800621 6.068464 21 C 4.696667 8.645465 10.901262 6.118732 7.058813 22 C 6.071688 9.877482 11.715599 7.007374 7.969610 23 C 6.755366 10.156810 11.317516 6.807770 8.011307 24 C 6.293534 9.271157 10.030137 5.656680 7.155918 25 C 4.977565 7.949365 9.075999 4.519181 6.132238 26 C 5.240796 2.369259 3.620463 2.355753 2.961758 27 C 6.417421 3.621010 2.346358 2.650571 3.586586 28 C 7.575734 4.072224 1.343901 4.036244 4.584285 29 C 7.801830 3.615423 2.349607 4.946975 5.053876 30 C 6.868911 2.344342 3.607701 4.795080 4.629303 31 C 5.549045 1.353477 4.062833 3.679103 3.618560 32 H 8.065662 6.861127 6.599632 4.739250 3.123406 33 H 6.731865 3.330402 4.887456 4.255232 2.134246 34 H 4.165568 4.768276 5.749167 0.974498 3.208956 35 H 2.834418 2.249355 6.202187 3.358447 4.122690 36 H 2.452827 7.155971 10.634434 6.078558 6.864751 37 H 4.417734 8.636978 11.407189 6.614240 7.305158 38 H 6.771104 10.732116 12.757642 8.027854 8.818370 39 H 7.120633 9.729152 9.894020 5.846514 7.486049 40 H 4.918527 7.346168 8.078557 3.670708 5.633545 41 H 6.582495 4.511691 2.585902 2.263262 3.717596 42 H 8.834290 4.505986 2.589167 5.989952 6.016234 43 H 7.291799 2.556634 4.508647 5.761175 5.359265 44 H 4.094670 2.295673 6.138639 3.359553 2.079124 45 H 3.531223 3.836643 6.740426 2.705876 2.048143 46 H 4.207441 4.672490 5.544651 2.582432 5.136148 47 H 3.481159 4.401221 6.593697 3.918593 5.940817 48 H 4.619289 3.528256 4.881572 3.307286 5.218795 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480396 6.441899 0.000000 9 N 9.224521 11.339805 7.628582 0.000000 10 C 1.319565 1.359512 5.768264 10.033050 0.000000 11 C 2.201651 1.320671 5.661064 11.375029 2.088868 12 C 2.435518 3.602599 3.348218 10.005539 3.474980 13 C 3.281341 4.363574 2.969803 10.016434 4.256144 14 C 4.615350 5.856760 2.477446 10.048902 5.712107 15 C 5.708715 6.853055 3.164433 10.350765 6.722527 16 C 4.747860 6.427215 1.301705 8.885666 6.006988 17 C 6.097634 8.073895 2.308075 7.753215 7.414731 18 C 5.302651 7.401932 1.381215 6.860045 6.610496 19 C 8.298136 10.464911 6.488040 1.157927 9.188482 20 C 5.691500 7.916821 2.466481 5.385889 6.925786 21 C 6.608887 8.853433 3.731776 4.830893 7.807620 22 C 7.330488 9.584731 4.877063 3.508254 8.428125 23 C 7.241247 9.463618 5.082469 2.596093 8.246478 24 C 6.413820 8.592428 4.250738 3.508555 7.414104 25 C 5.583030 7.776513 2.869321 4.832105 6.709120 26 C 3.968096 4.256281 4.434206 11.372099 4.565777 27 C 4.310875 4.309628 5.216651 11.585058 4.639610 28 C 5.374806 4.839110 6.565115 12.913761 5.453265 29 C 6.067235 5.297930 7.223649 13.977504 6.132235 30 C 5.829141 5.250709 6.683888 13.809371 6.075854 31 C 4.846864 4.747684 5.348178 12.568979 5.340534 32 H 2.099626 2.152036 6.400996 9.770035 1.080737 33 H 3.229959 2.150793 6.133844 12.303167 3.150014 34 H 3.214748 4.975928 1.978552 8.181354 4.337585 35 H 5.108563 6.101403 3.321222 10.943646 6.142872 36 H 6.973963 8.972797 3.350900 7.706300 8.280078 37 H 6.979142 9.173040 4.068958 5.637105 8.202508 38 H 8.164674 10.402203 5.836391 3.487596 9.234606 39 H 6.665463 8.738842 4.893295 3.488200 7.544950 40 H 5.159992 7.246363 2.520734 5.647899 6.256555 41 H 4.110445 4.391637 4.985153 10.808881 4.448989 42 H 7.003741 6.004636 8.298742 14.987791 6.940071 43 H 6.625921 5.928587 7.431472 14.701795 6.849191 44 H 3.264237 3.971107 4.035054 10.905955 4.128824 45 H 2.521488 4.196607 2.733656 9.136861 3.756163 46 H 5.583317 6.871494 2.968368 9.613001 6.584653 47 H 6.623800 7.853587 3.464552 10.531365 7.699787 48 H 6.029614 6.830779 4.169431 11.308802 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550136 0.000000 14 C 4.754996 2.547382 1.559965 0.000000 15 C 5.827247 3.914047 2.551041 1.534591 0.000000 16 C 5.435051 2.956846 2.518793 1.506663 2.483360 17 C 7.216232 4.762516 4.810613 3.914175 4.677941 18 C 6.680910 4.355689 4.268617 3.669744 4.344291 19 C 10.414810 8.933322 8.936937 8.922537 9.254867 20 C 7.408243 5.334112 5.287171 4.936557 5.475451 21 C 8.397311 6.367007 6.524180 6.143346 6.765245 22 C 9.284252 7.446909 7.594054 7.342821 7.879578 23 C 9.285475 7.636729 7.628413 7.536958 7.918362 24 C 8.402868 6.804569 6.607871 6.599990 6.859398 25 C 7.418399 5.607429 5.350886 5.237079 5.548754 26 C 3.205115 2.506568 1.523982 2.531170 3.006500 27 C 3.592868 3.568773 2.536966 3.623759 3.675425 28 C 4.221187 4.698789 3.806975 4.768890 4.683825 29 C 4.521304 5.054417 4.348111 5.121329 5.137454 30 C 4.214154 4.367914 3.843128 4.414492 4.679904 31 C 3.558502 3.090518 2.553829 3.112256 3.643545 32 H 3.132467 4.460882 5.181552 6.618739 7.568322 33 H 1.081515 2.856864 3.537735 4.810492 5.840026 34 H 4.348869 2.645278 1.931028 2.509656 3.071892 35 H 4.876910 2.762411 2.165314 1.092981 2.159902 36 H 8.138716 5.719070 5.868566 4.950110 5.679124 37 H 8.632616 6.514176 6.807151 6.304167 7.042539 38 H 10.123114 8.306576 8.554137 8.274255 8.860668 39 H 8.657869 7.269109 6.957075 7.080254 7.202066 40 H 6.865127 5.127029 4.639010 4.612765 4.771583 41 H 3.906284 3.820708 2.739667 3.875076 3.819058 42 H 5.344943 6.099436 5.431047 6.173119 6.106538 43 H 4.867271 5.044427 4.688195 5.085135 5.397100 44 H 2.736063 1.091209 2.188959 2.810559 4.234382 45 H 3.312029 1.091442 2.178589 2.765472 4.188988 46 H 6.001392 4.198214 2.769880 2.164876 1.091994 47 H 6.785704 4.710402 3.502151 2.169643 1.092016 48 H 5.788077 4.239788 2.812097 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430108 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608799 5.702123 0.000000 20 C 3.595722 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402289 3.774171 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539915 4.939359 3.765106 2.455004 2.421152 25 C 4.155706 3.758874 2.487236 3.722141 1.400446 26 C 3.861018 6.236312 5.758811 10.319648 6.777522 27 C 4.886750 7.252592 6.585459 10.596506 7.417831 28 C 6.136799 8.537801 7.935506 11.943795 8.799187 29 C 6.574811 8.974321 8.560634 12.968020 9.573825 30 C 5.854485 8.179315 7.946960 12.750360 9.092503 31 C 4.506579 6.813947 6.585660 11.490588 7.752120 32 H 6.802751 8.040470 7.144922 9.018752 7.253556 33 H 5.688114 7.593642 7.199280 11.311518 8.078134 34 H 2.489408 4.245069 3.229230 7.127285 3.829916 35 H 2.120822 4.259099 4.328719 9.803639 5.703625 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818107 2.734907 2.724664 4.588571 2.160816 38 H 6.861873 5.068432 4.649420 2.673551 3.405616 39 H 6.185298 5.879609 4.636445 2.673579 3.405810 40 H 3.776278 4.027390 2.685766 4.597589 2.150692 41 H 4.924951 7.180554 6.337322 9.864018 6.984314 42 H 7.639950 10.041066 9.638747 13.993108 10.647241 43 H 6.488281 8.719984 8.631020 13.624724 9.850637 44 H 3.342965 5.069666 4.941451 9.816904 6.063102 45 H 2.571638 3.923277 3.505802 8.053117 4.429510 46 H 2.756873 4.791203 4.174082 8.553826 5.068564 47 H 2.695095 4.494784 4.395851 9.426873 5.581207 48 H 3.437677 5.711768 5.399161 10.229259 6.520966 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038250 9.086660 9.048571 7.955460 6.740496 27 C 8.739136 9.657212 9.422734 8.216096 7.123712 28 C 10.121044 11.043102 10.790963 9.565983 8.494072 29 C 10.854818 11.875951 11.752548 10.585871 9.433824 30 C 10.305445 11.423964 11.461853 10.391325 9.153639 31 C 8.942483 10.082150 10.175704 9.154131 7.887150 32 H 8.053499 8.509035 8.218602 7.431086 6.914164 33 H 9.089915 10.064554 10.129365 9.234875 8.168267 34 H 5.155119 6.041667 5.872972 4.756812 3.573920 35 H 6.798202 8.069749 8.394615 7.545766 6.169699 36 H 2.924858 4.245394 5.261180 5.279977 4.283657 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409612 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326864 9.130274 8.762124 7.500412 6.509283 42 H 11.934119 12.945655 12.796134 11.610085 10.478264 43 H 11.013405 12.183978 12.307573 11.286175 10.016471 44 H 7.009652 8.170444 8.489876 7.733029 6.498168 45 H 5.364782 6.456139 6.741712 6.029297 4.846798 46 H 6.425371 7.411027 7.280301 6.125209 4.893818 47 H 6.780589 7.934232 8.075889 7.110687 5.798438 48 H 7.825667 8.926498 8.915891 7.805304 6.523483 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533494 5.463541 6.245159 7.015510 7.070482 33 H 3.044801 3.539030 3.907054 3.884092 3.429553 34 H 3.199750 3.616807 5.002701 5.884060 5.638983 35 H 2.742961 4.022181 4.969718 5.021699 4.065958 36 H 7.287360 8.326577 9.605341 10.008480 9.166998 37 H 8.326560 9.166238 10.530202 11.147884 10.474794 38 H 10.060578 10.676141 12.062263 12.863718 12.365119 39 H 8.192099 8.270511 9.572271 10.686586 10.632321 40 H 5.931042 6.198456 7.549283 8.540974 8.353868 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746475 3.990468 4.917555 4.969195 4.034998 45 H 3.457248 4.471187 5.688340 6.113776 5.417539 46 H 3.347499 3.694278 4.800404 5.516708 5.290069 47 H 4.007626 4.731022 5.656755 5.990229 5.435545 48 H 2.667861 3.178187 3.938765 4.281118 3.911073 31 32 33 34 35 31 C 0.000000 32 H 6.376441 0.000000 33 H 2.972015 4.165193 0.000000 34 H 4.434412 4.966340 4.925211 0.000000 35 H 2.796641 7.125237 4.720370 3.515216 0.000000 36 H 7.805724 8.861612 8.518074 5.285750 5.201911 37 H 9.093269 8.518397 9.254940 5.684125 6.805451 38 H 11.009699 9.277523 10.904822 7.065695 8.938847 39 H 9.467786 7.466550 9.520830 5.037396 8.088530 40 H 7.143664 6.520147 7.581393 2.783209 5.628329 41 H 3.371841 5.124926 4.127996 3.185733 4.516317 42 H 3.388286 7.773921 4.646105 6.937071 6.028461 43 H 2.134547 7.863752 3.942453 6.556775 4.534093 44 H 2.799672 5.165072 2.694384 3.631121 2.580067 45 H 4.099125 4.604426 3.798657 2.526065 3.094594 46 H 4.288547 7.319743 6.177175 2.624100 3.062931 47 H 4.442095 8.545838 6.759366 3.894044 2.514807 48 H 3.111766 7.776582 5.647117 3.725513 2.483805 36 37 38 39 40 36 H 0.000000 37 H 2.304717 0.000000 38 H 4.709147 2.464196 0.000000 39 H 6.294390 4.960129 4.302277 0.000000 40 H 4.753667 4.298181 4.959722 2.479204 0.000000 41 H 8.257326 8.866644 10.172184 7.450104 5.536507 42 H 11.070691 12.230969 13.937762 11.671797 9.566088 43 H 9.655774 11.097047 13.091915 11.581427 9.261004 44 H 5.955687 7.009076 8.973030 8.261470 6.070506 45 H 4.829000 5.474549 7.277568 6.601089 4.538385 46 H 5.804403 6.861016 8.438249 6.353333 4.009176 47 H 5.388562 6.968913 8.867536 7.527435 5.132946 48 H 6.710731 8.105463 9.918214 8.070805 5.680637 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484785 5.966505 4.506691 0.000000 45 H 4.552393 7.169196 6.066697 1.778074 0.000000 46 H 3.522756 6.479724 6.126865 4.755437 4.377599 47 H 4.896001 6.910719 6.020197 4.915412 4.848552 48 H 3.518251 5.183674 4.622121 4.442308 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359010 0.0722488 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920150159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000045 0.000004 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 3.55D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2794 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2834 2387. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000111 -0.000003220 -0.000001315 2 9 -0.000001014 -0.000001325 -0.000000246 3 9 0.000001006 0.000002900 0.000000938 4 8 0.000000386 0.000000840 0.000000244 5 7 -0.000002173 0.000000787 0.000001097 6 7 -0.000002083 0.000001460 0.000001086 7 7 -0.000002800 0.000002190 0.000001701 8 7 0.000000695 -0.000000694 -0.000000671 9 7 0.000001276 0.000001291 0.000000164 10 6 -0.000002718 0.000002233 0.000001620 11 6 -0.000002328 0.000001144 0.000001224 12 6 -0.000001319 -0.000000378 0.000000154 13 6 -0.000000071 -0.000000017 -0.000000100 14 6 0.000000553 -0.000001158 -0.000000574 15 6 0.000001845 -0.000001009 -0.000000908 16 6 0.000000269 -0.000001543 -0.000000846 17 6 0.000000179 -0.000002577 -0.000001168 18 6 0.000000293 -0.000001554 -0.000000603 19 6 0.000001088 0.000000772 -0.000000085 20 6 0.000000670 -0.000000935 -0.000000479 21 6 0.000000218 -0.000001542 -0.000000684 22 6 0.000000635 -0.000000940 -0.000000550 23 6 0.000000868 0.000000256 -0.000000168 24 6 0.000001394 0.000000660 0.000000106 25 6 0.000001192 0.000000231 -0.000000194 26 6 -0.000000036 0.000000387 0.000000307 27 6 0.000000505 0.000001487 0.000000404 28 6 0.000000556 0.000001843 0.000000594 29 6 0.000000071 0.000001162 0.000000540 30 6 -0.000000440 0.000000113 0.000000069 31 6 -0.000000460 -0.000000230 0.000000099 32 1 -0.000002831 0.000002945 0.000001993 33 1 -0.000002680 0.000000845 0.000001074 34 1 0.000000617 0.000000577 0.000000164 35 1 0.000000185 -0.000001614 -0.000000664 36 1 0.000000063 -0.000003280 -0.000001376 37 1 -0.000000312 -0.000002230 -0.000000888 38 1 0.000000064 -0.000001256 -0.000000599 39 1 0.000001765 0.000001574 0.000000153 40 1 0.000001481 0.000000552 -0.000000264 41 1 0.000000904 0.000002012 0.000000596 42 1 0.000000128 0.000001522 0.000000592 43 1 -0.000000783 -0.000000459 0.000000033 44 1 -0.000001808 -0.000000822 0.000000092 45 1 -0.000001498 -0.000000615 0.000000173 46 1 0.000002182 -0.000000147 -0.000000795 47 1 0.000002251 -0.000001655 -0.000001256 48 1 0.000001903 -0.000000581 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 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 0.000000262 RMS 0.000000064 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 75 94 Trust test= 0.00D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00273 0.00313 0.00399 0.00585 Eigenvalues --- 0.00736 0.00980 0.01144 0.01375 0.01654 Eigenvalues --- 0.01786 0.01841 0.01937 0.02094 0.02109 Eigenvalues --- 0.02150 0.02158 0.02190 0.02201 0.02208 Eigenvalues --- 0.02209 0.02215 0.02226 0.02235 0.02251 Eigenvalues --- 0.02260 0.02270 0.02285 0.02293 0.02422 Eigenvalues --- 0.02495 0.02881 0.03238 0.03738 0.04486 Eigenvalues --- 0.04886 0.04996 0.05182 0.05503 0.05573 Eigenvalues --- 0.05664 0.05971 0.06742 0.07046 0.07767 Eigenvalues --- 0.08004 0.08510 0.08794 0.09457 0.12994 Eigenvalues --- 0.13792 0.15537 0.15615 0.15957 0.15986 Eigenvalues --- 0.15996 0.15999 0.16003 0.16005 0.16012 Eigenvalues --- 0.16019 0.16047 0.16253 0.17263 0.17983 Eigenvalues --- 0.19032 0.20103 0.21779 0.21928 0.22014 Eigenvalues --- 0.22860 0.22995 0.23262 0.23640 0.24071 Eigenvalues --- 0.24540 0.24569 0.24792 0.24905 0.24997 Eigenvalues --- 0.25123 0.25237 0.25890 0.26621 0.27370 Eigenvalues --- 0.28215 0.29388 0.30266 0.30652 0.31157 Eigenvalues --- 0.33336 0.34178 0.34423 0.34572 0.34612 Eigenvalues --- 0.34693 0.34891 0.35062 0.35404 0.35490 Eigenvalues --- 0.35491 0.35523 0.35550 0.35595 0.35597 Eigenvalues --- 0.35790 0.35981 0.36128 0.36967 0.37710 Eigenvalues --- 0.38748 0.39465 0.40167 0.42423 0.42644 Eigenvalues --- 0.43049 0.43988 0.45734 0.45846 0.46410 Eigenvalues --- 0.46801 0.46959 0.47288 0.47565 0.48060 Eigenvalues --- 0.48340 0.49361 0.50413 0.51480 0.52500 Eigenvalues --- 0.53061 0.53722 0.54627 0.56541 0.60151 Eigenvalues --- 0.64623 0.68287 1.30205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.04363844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79048328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84153 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 0.00000 0.00000 -0.00000 -0.00000 2.13705 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 -0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12096 0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11259 -0.00000 0.00000 -0.00000 -0.00000 -3.11259 D5 1.23697 -0.00000 0.00000 -0.00002 -0.00002 1.23695 D6 -0.88284 0.00000 0.00000 -0.00002 -0.00002 -0.88286 D7 -2.98102 -0.00000 0.00000 -0.00002 -0.00002 -2.98104 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 0.00000 -0.00001 -0.00001 3.08472 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D12 -3.07921 0.00000 0.00000 0.00001 0.00001 -3.07921 D13 0.07109 0.00000 0.00000 0.00001 0.00001 0.07110 D14 -1.57202 0.00000 0.00000 -0.00000 -0.00000 -1.57202 D15 2.57298 0.00000 0.00000 -0.00000 -0.00000 2.57298 D16 0.52034 0.00000 0.00000 -0.00000 -0.00000 0.52034 D17 1.49286 0.00000 0.00000 -0.00001 -0.00001 1.49284 D18 -0.64533 -0.00000 0.00000 -0.00001 -0.00001 -0.64534 D19 -2.69797 -0.00000 0.00000 -0.00001 -0.00001 -2.69798 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 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D24 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D30 0.94804 -0.00000 0.00000 -0.00002 -0.00002 0.94803 D31 3.07505 -0.00000 0.00000 -0.00001 -0.00001 3.07504 D32 -1.09251 0.00000 0.00000 -0.00001 -0.00001 -1.09253 D33 3.06867 -0.00000 0.00000 -0.00002 -0.00002 3.06866 D34 -1.08750 -0.00000 0.00000 -0.00001 -0.00001 -1.08752 D35 1.02812 0.00000 0.00000 -0.00002 -0.00002 1.02810 D36 -1.10937 -0.00000 0.00000 -0.00002 -0.00002 -1.10938 D37 1.01764 -0.00000 0.00000 -0.00001 -0.00001 1.01763 D38 3.13326 0.00000 0.00000 -0.00001 -0.00001 3.13325 D39 -1.00984 -0.00000 0.00000 -0.00001 -0.00001 -1.00986 D40 1.11322 0.00000 0.00000 -0.00001 -0.00001 1.11321 D41 -3.10519 -0.00000 0.00000 -0.00001 -0.00001 -3.10521 D42 -3.12550 -0.00000 0.00000 -0.00002 -0.00002 -3.12551 D43 -1.00243 0.00000 0.00000 -0.00001 -0.00001 -1.00245 D44 1.06234 -0.00000 0.00000 -0.00001 -0.00001 1.06232 D45 1.05329 0.00000 0.00000 -0.00001 -0.00001 1.05327 D46 -3.10683 0.00000 0.00000 -0.00001 -0.00001 -3.10685 D47 -1.04206 -0.00000 0.00000 -0.00001 -0.00001 -1.04208 D48 -0.02086 0.00000 0.00000 -0.00000 -0.00000 -0.02086 D49 -3.13084 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D50 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 D51 -1.06186 0.00000 0.00000 -0.00000 -0.00000 -1.06187 D52 -2.12299 -0.00000 0.00000 -0.00000 -0.00000 -2.12299 D53 1.05022 -0.00000 0.00000 -0.00000 -0.00000 1.05022 D54 1.01287 -0.00000 0.00000 -0.00001 -0.00001 1.01285 D55 3.10674 -0.00000 0.00000 -0.00001 -0.00001 3.10672 D56 -1.08297 -0.00000 0.00000 -0.00001 -0.00001 -1.08298 D57 -1.11986 0.00000 0.00000 -0.00002 -0.00002 -1.11987 D58 0.97402 0.00000 0.00000 -0.00002 -0.00002 0.97400 D59 3.06750 -0.00000 0.00000 -0.00002 -0.00002 3.06748 D60 3.09462 0.00000 0.00000 -0.00001 -0.00001 3.09461 D61 -1.09469 0.00000 0.00000 -0.00001 -0.00001 -1.09470 D62 0.99879 -0.00000 0.00000 -0.00001 -0.00001 0.99878 D63 2.35100 0.00000 0.00000 0.00005 0.00005 2.35105 D64 -0.81295 0.00000 0.00000 0.00005 0.00005 -0.81290 D65 -1.79305 0.00000 0.00000 0.00006 0.00006 -1.79299 D66 1.32620 0.00000 0.00000 0.00005 0.00005 1.32625 D67 0.28799 0.00000 0.00000 0.00006 0.00006 0.28804 D68 -2.87596 0.00000 0.00000 0.00005 0.00005 -2.87591 D69 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D71 3.10500 0.00000 0.00000 0.00000 0.00000 3.10500 D72 -0.02258 -0.00000 0.00000 -0.00000 -0.00000 -0.02259 D73 2.86153 -0.00000 0.00000 -0.00002 -0.00002 2.86151 D74 -0.28123 -0.00000 0.00000 -0.00002 -0.00002 -0.28125 D75 -0.29473 -0.00000 0.00000 -0.00002 -0.00002 -0.29475 D76 2.84570 -0.00000 0.00000 -0.00002 -0.00002 2.84568 D77 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D78 -0.03082 0.00000 0.00000 -0.00000 -0.00000 -0.03083 D79 -0.01135 0.00000 0.00000 0.00000 0.00000 -0.01135 D80 3.11193 -0.00000 0.00000 -0.00000 -0.00000 3.11192 D81 -3.13252 -0.00000 0.00000 0.00000 0.00000 -3.13252 D82 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D83 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D84 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11652 0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13871 -0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 -0.00000 0.00000 0.00000 0.00000 0.00629 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 0.00000 0.00000 3.10938 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000184 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.459464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947511 6.664932 2 9 0 -2.011515 10.803119 2.889720 3 9 0 2.350455 9.529480 -0.057375 4 8 0 1.107032 8.410698 4.442228 5 7 0 1.134147 11.170718 5.057505 6 7 0 2.182692 10.901458 5.860921 7 7 0 2.701711 12.555635 4.412708 8 7 0 -0.483061 7.355939 6.490666 9 7 0 3.712676 4.224934 12.039347 10 6 0 3.095457 11.756074 5.439324 11 6 0 1.462190 12.153001 4.199059 12 6 0 -0.086765 10.392953 5.137918 13 6 0 -0.044992 9.172816 4.182699 14 6 0 -1.330237 8.307948 4.366114 15 6 0 -1.303550 7.079362 3.446966 16 6 0 -1.463244 7.860839 5.798746 17 6 0 -2.194690 7.255979 8.035833 18 6 0 -0.875994 7.013157 7.769673 19 6 0 2.938072 4.698240 11.320485 20 6 0 0.107477 6.424444 8.696819 21 6 0 -0.142964 6.372064 10.074304 22 6 0 0.779627 5.803856 10.938406 23 6 0 1.975763 5.285734 10.427662 24 6 0 2.242375 5.340162 9.055317 25 6 0 1.310150 5.907460 8.199268 26 6 0 0.061083 9.664470 2.744108 27 6 0 1.175304 9.353183 1.965824 28 6 0 1.265853 9.842499 0.671821 29 6 0 0.286648 10.641008 0.103423 30 6 0 -0.829849 10.957599 0.870874 31 6 0 -0.920231 10.467491 2.162842 32 1 0 4.075877 11.808860 5.890969 33 1 0 0.774539 12.537133 3.457943 34 1 0 0.973781 7.975273 5.303795 35 1 0 -2.195497 8.928228 4.118756 36 1 0 -2.751201 7.051490 8.938395 37 1 0 -1.057033 6.792668 10.479358 38 1 0 0.584443 5.766438 12.004046 39 1 0 3.171343 4.937357 8.667857 40 1 0 1.505769 5.947109 7.133999 41 1 0 1.965624 8.736386 2.373632 42 1 0 0.400014 11.002633 -0.911416 43 1 0 -1.629130 11.578401 0.483666 44 1 0 -0.935038 11.038170 4.903684 45 1 0 -0.171322 10.052930 6.171591 46 1 0 -0.415616 6.478938 3.655567 47 1 0 -2.191411 6.465172 3.611194 48 1 0 -1.283085 7.385992 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828263 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660520 4.226026 4.800438 0.000000 5 N 5.455257 3.837917 5.507728 2.827899 0.000000 6 N 5.987554 5.140922 6.077557 3.061637 1.348119 7 N 7.641775 5.254075 5.409495 4.441213 2.188838 8 N 2.555509 5.214023 7.458548 2.799466 4.384274 9 N 9.343828 12.639405 13.278725 9.056833 10.180318 10 C 7.260349 5.787035 5.977161 4.017409 2.082106 11 C 6.584022 3.950086 5.078298 3.766975 1.345147 12 C 4.072459 2.987858 5.803163 2.416293 1.449831 13 C 4.022171 2.863021 4.882991 1.405468 2.479368 14 C 2.842628 2.978213 5.882761 2.440620 3.840138 15 C 3.723292 3.831201 5.624521 2.928123 5.027464 16 C 1.734122 4.173733 7.184902 2.957838 4.272140 17 C 1.716959 6.252858 9.556525 5.014852 5.939426 18 C 2.539534 6.282289 8.832017 4.117936 5.355543 19 C 8.188715 11.525873 12.375050 8.027793 9.185425 20 C 3.984517 7.575310 9.555527 4.800610 6.068425 21 C 4.696667 8.645460 10.901254 6.118725 7.058780 22 C 6.071688 9.877472 11.715587 7.007364 7.969561 23 C 6.755366 10.156795 11.317498 6.807753 8.011238 24 C 6.293533 9.271142 10.030116 5.656659 7.155841 25 C 4.977565 7.949354 9.075980 4.519160 6.132173 26 C 5.240815 2.369259 3.620463 2.355752 2.961765 27 C 6.417432 3.621010 2.346358 2.650570 3.586589 28 C 7.575745 4.072224 1.343901 4.036242 4.584292 29 C 7.801847 3.615423 2.349607 4.946973 5.053887 30 C 6.868934 2.344342 3.607701 4.795079 4.629317 31 C 5.549071 1.353477 4.062833 3.679102 3.618573 32 H 8.065692 6.861148 6.599655 4.739240 3.123406 33 H 6.731932 3.330432 4.887428 4.255212 2.134246 34 H 4.165577 4.768277 5.749168 0.974499 3.208932 35 H 2.834421 2.249354 6.202197 3.358447 4.122686 36 H 2.452827 7.155999 10.634435 6.078562 6.864785 37 H 4.417734 8.636976 11.407185 6.614238 7.305141 38 H 6.771104 10.732105 12.757631 8.027845 8.818325 39 H 7.120632 9.729134 9.893994 5.846487 7.485960 40 H 4.918525 7.346157 8.078535 3.670680 5.633474 41 H 6.582501 4.511692 2.585901 2.263260 3.717593 42 H 8.834306 4.505986 2.589167 5.989950 6.016246 43 H 7.291827 2.556634 4.508647 5.761175 5.359282 44 H 4.094748 2.295671 6.138625 3.359553 2.079124 45 H 3.531270 3.836636 6.740429 2.705884 2.048142 46 H 4.207417 4.672468 5.544627 2.582439 5.136146 47 H 3.481101 4.401213 6.593704 3.918599 5.940818 48 H 4.619254 3.528225 4.881589 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480349 6.441857 0.000000 9 N 9.224412 11.339676 7.628583 0.000000 10 C 1.319565 1.359512 5.768215 10.032913 0.000000 11 C 2.201651 1.320671 5.661031 11.374931 2.088868 12 C 2.435517 3.602599 3.348199 10.005496 3.474979 13 C 3.281343 4.363570 2.969791 10.016414 4.256143 14 C 4.615345 5.856758 2.477448 10.048905 5.712103 15 C 5.708720 6.853053 3.164460 10.350812 6.722528 16 C 4.747850 6.427213 1.301705 8.885666 6.006979 17 C 6.097641 8.073916 2.308075 7.753215 7.414740 18 C 5.302620 7.401908 1.381215 6.860044 6.610462 19 C 8.298033 10.464793 6.488040 1.157927 9.188353 20 C 5.691440 7.916764 2.466481 5.385889 6.925718 21 C 6.608834 8.853383 3.731774 4.830893 7.807559 22 C 7.330416 9.584657 4.877062 3.508253 8.428041 23 C 7.241153 9.463515 5.082470 2.596093 8.246364 24 C 6.413716 8.592314 4.250740 3.508555 7.413979 25 C 5.582940 7.776420 2.869323 4.832105 6.709016 26 C 3.968109 4.256286 4.434197 11.372078 4.565788 27 C 4.310890 4.309624 5.216642 11.585037 4.639620 28 C 5.374826 4.839114 6.565108 12.913739 5.453284 29 C 6.067257 5.297949 7.223642 13.977481 6.132261 30 C 5.829162 5.250736 6.683882 13.809349 6.075881 31 C 4.846880 4.747705 5.348171 12.568958 5.340555 32 H 2.099626 2.152036 6.400942 9.769873 1.080737 33 H 3.229958 2.150793 6.133819 12.303081 3.150014 34 H 3.214719 4.975891 1.978542 8.181336 4.337549 35 H 5.108554 6.101404 3.321218 10.943640 6.142867 36 H 6.973980 8.972831 3.350899 7.706299 8.280098 37 H 6.979107 9.173014 4.068954 5.637105 8.202471 38 H 8.164607 10.402135 5.836389 3.487595 9.234528 39 H 6.665345 8.738707 4.893298 3.488200 7.544805 40 H 5.159896 7.246262 2.520739 5.647900 6.256445 41 H 4.110456 4.391619 4.985144 10.808860 4.448989 42 H 7.003765 6.004658 8.298735 14.987769 6.940099 43 H 6.625943 5.928621 7.431467 14.701774 6.849222 44 H 3.264235 3.971108 4.035049 10.905921 4.128824 45 H 2.521487 4.196608 2.733634 9.136824 3.756163 46 H 5.583322 6.871480 2.968411 9.613070 6.584648 47 H 6.623797 7.853586 3.464575 10.531414 7.699784 48 H 6.029631 6.830788 4.169457 11.308856 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559965 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435055 2.956855 2.518796 1.506663 2.483360 17 C 7.216262 4.762548 4.810625 3.914175 4.677930 18 C 6.680897 4.355690 4.268615 3.669746 4.344304 19 C 10.414720 8.933282 8.936917 8.922541 9.254912 20 C 7.408202 5.334095 5.287161 4.936559 5.475479 21 C 8.397277 6.366994 6.524172 6.143346 6.765267 22 C 9.284198 7.446886 7.594042 7.342822 7.879608 23 C 9.285397 7.636694 7.628396 7.536961 7.918403 24 C 8.402780 6.804528 6.607851 6.599995 6.859446 25 C 7.418327 5.607396 5.350868 5.237085 5.548798 26 C 3.205116 2.506567 1.523982 2.531171 3.006496 27 C 3.592858 3.568771 2.536965 3.623761 3.675426 28 C 4.221182 4.698787 3.806975 4.768892 4.683822 29 C 4.521312 5.054415 4.348111 5.121330 5.137444 30 C 4.214173 4.367914 3.843128 4.414492 4.679889 31 C 3.558519 3.090518 2.553830 3.112256 3.643532 32 H 3.132467 4.460881 5.181551 6.618733 7.568324 33 H 1.081515 2.856863 3.537729 4.810494 5.840020 34 H 4.348839 2.645270 1.931027 2.509665 3.071922 35 H 4.876914 2.762402 2.165313 1.092981 2.159902 36 H 8.138758 5.719110 5.868580 4.950109 5.679108 37 H 8.632602 6.514174 6.807147 6.304163 7.042550 38 H 10.123065 8.306556 8.554126 8.274254 8.860694 39 H 8.657764 7.269062 6.957052 7.080261 7.202121 40 H 6.865047 5.126991 4.638989 4.612774 4.771633 41 H 3.906263 3.820706 2.739667 3.875079 3.819067 42 H 5.344953 6.099435 5.431046 6.173120 6.106527 43 H 4.867296 5.044427 4.688195 5.085135 5.397082 44 H 2.736064 1.091209 2.188959 2.810564 4.234381 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001378 4.198217 2.769876 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024276 2.501931 3.721214 1.401046 22 C 5.973086 4.402290 3.774171 2.455046 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939357 3.765105 2.455004 2.421152 25 C 4.155708 3.758872 2.487236 3.722141 1.400446 26 C 3.861020 6.236321 5.758809 10.319629 6.777514 27 C 4.886749 7.252596 6.585454 10.596487 7.417821 28 C 6.136800 8.537806 7.935502 11.943775 8.799178 29 C 6.574813 8.974330 8.560632 12.968000 9.573817 30 C 5.854489 8.179329 7.946960 12.750340 9.092496 31 C 4.506584 6.813962 6.585661 11.490569 7.752114 32 H 6.802737 8.040471 7.144881 9.018600 7.253477 33 H 5.688124 7.593681 7.199277 11.311440 8.078104 34 H 2.489410 4.245071 3.229224 7.127267 3.829904 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601513 2.936595 37 H 4.818104 2.734910 2.724663 4.588572 2.160815 38 H 6.861872 5.068434 4.649419 2.673550 3.405616 39 H 6.185300 5.879606 4.636445 2.673579 3.405809 40 H 3.776282 4.027387 2.685765 4.597589 2.150691 41 H 4.924949 7.180553 6.337316 9.863998 6.984303 42 H 7.639952 10.041074 9.638745 13.993087 10.647233 43 H 6.488286 8.720001 8.631023 13.624705 9.850632 44 H 3.342988 5.069719 4.941468 9.816874 6.063099 45 H 2.571642 3.923309 3.505802 8.053083 4.429494 46 H 2.756881 4.791204 4.174111 8.553892 5.068611 47 H 2.695088 4.494755 4.395856 9.426919 5.581230 48 H 3.437677 5.711756 5.399175 10.229310 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038243 9.086648 9.048554 7.955441 6.740480 27 C 8.739128 9.657200 9.422716 8.216076 7.123695 28 C 10.121036 11.043089 10.790946 9.565963 8.494055 29 C 10.854811 11.875939 11.752531 10.585851 9.433809 30 C 10.305439 11.423952 11.461837 10.391308 9.153626 31 C 8.942477 10.082139 10.175688 9.154113 7.887136 32 H 8.053425 8.508934 8.218469 7.430941 6.914045 33 H 9.089891 10.064511 10.129299 9.234800 8.168207 34 H 5.155110 6.041655 5.872955 4.756791 3.573900 35 H 6.798193 8.069740 8.394609 7.545765 6.169699 36 H 2.924861 4.245396 5.261178 5.279973 4.283653 37 H 1.084666 2.135836 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326855 9.130262 8.762106 7.500390 6.509264 42 H 11.934112 12.945643 12.796116 11.610066 10.478249 43 H 11.013400 12.183968 12.307557 11.286159 10.016459 44 H 7.009653 8.170434 8.489853 7.733001 6.498148 45 H 5.364769 6.456118 6.741681 6.029261 4.846768 46 H 6.425414 7.411079 7.280364 6.125278 4.893882 47 H 6.780604 7.934257 8.075930 7.110737 5.798482 48 H 7.825689 8.926530 8.915936 7.805358 6.523530 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533508 5.463555 6.245183 7.015541 7.070513 33 H 3.044794 3.539007 3.907034 3.884087 3.429565 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287373 8.326583 9.605348 10.008491 9.167016 37 H 8.326556 9.166234 10.530198 11.147881 10.474791 38 H 10.060567 10.676130 12.062252 12.863706 12.365108 39 H 8.192076 8.270486 9.572247 10.686563 10.632300 40 H 5.931023 6.198434 7.549263 8.540957 8.353853 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969181 4.034986 45 H 3.457247 4.471189 5.688341 6.113775 5.417535 46 H 3.347479 3.694258 4.800378 5.516677 5.290039 47 H 4.007628 4.731028 5.656760 5.990229 5.435541 48 H 2.667863 3.178204 3.938775 4.281111 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972027 4.165193 0.000000 34 H 4.434413 4.966303 4.925184 0.000000 35 H 2.796647 7.125231 4.720380 3.515219 0.000000 36 H 7.805743 8.861623 8.518126 5.285753 5.201911 37 H 9.093266 8.518349 9.254934 5.684120 6.805438 38 H 11.009688 9.277428 10.904784 7.065685 8.938836 39 H 9.467765 7.466380 9.520739 5.037373 8.088532 40 H 7.143650 6.520023 7.581326 2.783183 5.628333 41 H 3.371841 5.124931 4.127964 3.185734 4.516324 42 H 3.388286 7.773957 4.646101 6.937071 6.028471 43 H 2.134547 7.863787 3.942476 6.556776 4.534100 44 H 2.799662 5.165071 2.694385 3.631118 2.580063 45 H 4.099121 4.604426 3.798658 2.526063 3.094572 46 H 4.288522 7.319740 6.177156 2.624137 3.062930 47 H 4.442092 8.545834 6.759368 3.894065 2.514812 48 H 3.111747 7.776602 5.647112 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304726 0.000000 38 H 4.709150 2.464197 0.000000 39 H 6.294385 4.960129 4.302276 0.000000 40 H 4.753661 4.298180 4.959721 2.479205 0.000000 41 H 8.257326 8.866640 10.172174 7.450078 5.536482 42 H 11.070703 12.230966 13.937751 11.671774 9.566071 43 H 9.655797 11.097045 13.091905 11.581407 9.260992 44 H 5.955750 7.009088 8.973021 8.261433 6.070481 45 H 4.829040 5.474546 7.277549 6.601048 4.538351 46 H 5.804399 6.861048 8.438298 6.353408 4.009246 47 H 5.388525 6.968913 8.867556 7.527496 5.133000 48 H 6.710712 8.105472 9.918241 8.070869 5.680693 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966491 4.506681 0.000000 45 H 4.552397 7.169194 6.066693 1.778074 0.000000 46 H 3.522745 6.479691 6.126834 4.755438 4.377611 47 H 4.896010 6.910719 6.020191 4.915416 4.848547 48 H 3.518282 5.183666 4.622093 4.442299 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927675032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000065 -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 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000007 -0.000002911 -0.000001220 2 9 -0.000000943 -0.000001343 -0.000000282 3 9 0.000001108 0.000002876 0.000000850 4 8 0.000000529 0.000000743 0.000000238 5 7 -0.000001812 0.000000920 0.000000765 6 7 -0.000001991 0.000001226 0.000001236 7 7 -0.000003039 0.000002197 0.000001669 8 7 0.000000542 -0.000000935 -0.000000499 9 7 0.000001322 0.000001203 0.000000202 10 6 -0.000002650 0.000002250 0.000001723 11 6 -0.000002633 0.000001189 0.000001161 12 6 -0.000001560 -0.000000314 0.000000340 13 6 -0.000000202 -0.000000027 0.000000134 14 6 0.000000609 -0.000001062 -0.000000660 15 6 0.000001745 -0.000000789 -0.000000859 16 6 0.000000559 -0.000001530 -0.000000723 17 6 0.000000144 -0.000002622 -0.000001073 18 6 0.000000483 -0.000001513 -0.000000772 19 6 0.000001019 0.000000856 -0.000000127 20 6 0.000000591 -0.000000897 -0.000000651 21 6 0.000000142 -0.000001405 -0.000000541 22 6 0.000000279 -0.000000884 -0.000000425 23 6 0.000001103 0.000000127 -0.000000146 24 6 0.000001370 0.000000750 -0.000000095 25 6 0.000001284 0.000000137 -0.000000343 26 6 -0.000000023 0.000000427 0.000000046 27 6 0.000000527 0.000001446 0.000000485 28 6 0.000000454 0.000001866 0.000000688 29 6 0.000000098 0.000001210 0.000000379 30 6 -0.000000411 0.000000099 0.000000250 31 6 -0.000000520 -0.000000282 -0.000000023 32 1 -0.000002789 0.000002934 0.000002010 33 1 -0.000002502 0.000000828 0.000001083 34 1 0.000000445 0.000000593 0.000000026 35 1 0.000000131 -0.000001726 -0.000000775 36 1 0.000000015 -0.000003300 -0.000001366 37 1 -0.000000257 -0.000002303 -0.000000849 38 1 0.000000018 -0.000001297 -0.000000524 39 1 0.000001863 0.000001573 0.000000102 40 1 0.000001563 0.000000572 -0.000000165 41 1 0.000000832 0.000002039 0.000000594 42 1 0.000000119 0.000001501 0.000000593 43 1 -0.000000831 -0.000000459 0.000000049 44 1 -0.000001876 -0.000000951 0.000000205 45 1 -0.000001473 -0.000000542 0.000000150 46 1 0.000002327 -0.000000208 -0.000000700 47 1 0.000002333 -0.000001611 -0.000001333 48 1 0.000001955 -0.000000650 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 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 0.000000165 RMS 0.000000041 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 75 95 DE= 2.32D-11 DEPred=-3.46D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00245 0.00291 0.00446 0.00634 Eigenvalues --- 0.00737 0.00987 0.01183 0.01385 0.01656 Eigenvalues --- 0.01769 0.01829 0.01929 0.02093 0.02107 Eigenvalues --- 0.02150 0.02158 0.02191 0.02200 0.02205 Eigenvalues --- 0.02210 0.02213 0.02226 0.02235 0.02251 Eigenvalues --- 0.02264 0.02270 0.02285 0.02303 0.02425 Eigenvalues --- 0.02496 0.02821 0.03141 0.03745 0.04497 Eigenvalues --- 0.04900 0.04982 0.05206 0.05532 0.05581 Eigenvalues --- 0.05668 0.05948 0.06746 0.07020 0.07841 Eigenvalues --- 0.08216 0.08522 0.08821 0.09480 0.13055 Eigenvalues --- 0.14205 0.15474 0.15651 0.15968 0.15986 Eigenvalues --- 0.15995 0.15999 0.16003 0.16004 0.16011 Eigenvalues --- 0.16021 0.16057 0.16255 0.17390 0.17990 Eigenvalues --- 0.19182 0.20244 0.21761 0.21997 0.22103 Eigenvalues --- 0.22904 0.23004 0.23307 0.23650 0.24105 Eigenvalues --- 0.24544 0.24681 0.24783 0.24916 0.25030 Eigenvalues --- 0.25134 0.25360 0.25895 0.26573 0.27736 Eigenvalues --- 0.28339 0.29375 0.30387 0.30794 0.31245 Eigenvalues --- 0.33300 0.34201 0.34462 0.34580 0.34602 Eigenvalues --- 0.34687 0.34945 0.35103 0.35402 0.35489 Eigenvalues --- 0.35495 0.35524 0.35550 0.35597 0.35611 Eigenvalues --- 0.35806 0.35979 0.36139 0.37189 0.37844 Eigenvalues --- 0.39099 0.39626 0.40226 0.42434 0.42665 Eigenvalues --- 0.43023 0.43992 0.45700 0.45843 0.46398 Eigenvalues --- 0.46891 0.46964 0.47297 0.47579 0.48061 Eigenvalues --- 0.48377 0.49534 0.50489 0.51998 0.52546 Eigenvalues --- 0.53365 0.53747 0.54704 0.56775 0.60132 Eigenvalues --- 0.64544 0.68244 1.30275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.05065886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84566 0.15434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 -0.00000 0.00000 -0.00000 1.93811 A28 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.060239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947519 6.664935 2 9 0 -2.011513 10.803119 2.889722 3 9 0 2.350453 9.529477 -0.057379 4 8 0 1.107033 8.410695 4.442226 5 7 0 1.134150 11.170719 5.057499 6 7 0 2.182699 10.901459 5.860911 7 7 0 2.701707 12.555642 4.412701 8 7 0 -0.483061 7.355939 6.490668 9 7 0 3.712671 4.224926 12.039350 10 6 0 3.095460 11.756079 5.439313 11 6 0 1.462187 12.153006 4.199056 12 6 0 -0.086760 10.392952 5.137918 13 6 0 -0.044991 9.172815 4.182698 14 6 0 -1.330235 8.307949 4.366115 15 6 0 -1.303550 7.079361 3.446969 16 6 0 -1.463243 7.860842 5.798748 17 6 0 -2.194689 7.255986 8.035837 18 6 0 -0.875994 7.013159 7.769675 19 6 0 2.938068 4.698235 11.320487 20 6 0 0.107477 6.424444 8.696821 21 6 0 -0.142972 6.372049 10.074304 22 6 0 0.779618 5.803839 10.938406 23 6 0 1.975760 5.285731 10.427664 24 6 0 2.242379 5.340173 9.055321 25 6 0 1.310155 5.907473 8.199272 26 6 0 0.061084 9.664469 2.744107 27 6 0 1.175303 9.353181 1.965821 28 6 0 1.265852 9.842497 0.671819 29 6 0 0.286647 10.641007 0.103422 30 6 0 -0.829849 10.957599 0.870875 31 6 0 -0.920230 10.467491 2.162843 32 1 0 4.075882 11.808867 5.890954 33 1 0 0.774532 12.537137 3.457943 34 1 0 0.973782 7.975270 5.303793 35 1 0 -2.195495 8.928229 4.118756 36 1 0 -2.751201 7.051499 8.938398 37 1 0 -1.057047 6.792643 10.479358 38 1 0 0.584428 5.766409 12.004044 39 1 0 3.171353 4.937379 8.667862 40 1 0 1.505781 5.947133 7.134005 41 1 0 1.965623 8.736383 2.373628 42 1 0 0.400012 11.002633 -0.911416 43 1 0 -1.629129 11.578402 0.483668 44 1 0 -0.935035 11.038167 4.903688 45 1 0 -0.171312 10.052929 6.171591 46 1 0 -0.415617 6.478936 3.655571 47 1 0 -2.191412 6.465172 3.611198 48 1 0 -1.283085 7.385989 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828260 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660520 4.226026 4.800439 0.000000 5 N 5.455257 3.837914 5.507726 2.827902 0.000000 6 N 5.987557 5.140919 6.077551 3.061639 1.348119 7 N 7.641774 5.254069 5.409498 4.441222 2.188838 8 N 2.555509 5.214022 7.458550 2.799468 4.384277 9 N 9.343828 12.639406 13.278732 9.056837 10.180326 10 C 7.260351 5.787030 5.977158 4.017415 2.082106 11 C 6.584019 3.950081 5.078302 3.766983 1.345147 12 C 4.072456 2.987858 5.803163 2.416293 1.449831 13 C 4.022171 2.863021 4.882992 1.405468 2.479368 14 C 2.842628 2.978213 5.882762 2.440620 3.840138 15 C 3.723292 3.831202 5.624522 2.928121 5.027464 16 C 1.734122 4.173731 7.184903 2.957838 4.272141 17 C 1.716959 6.252856 9.556527 5.014853 5.939427 18 C 2.539534 6.282288 8.832020 4.117938 5.355546 19 C 8.188716 11.525874 12.375056 8.027797 9.185433 20 C 3.984517 7.575309 9.555531 4.800612 6.068430 21 C 4.696666 8.645464 10.901262 6.118733 7.058796 22 C 6.071688 9.877476 11.715595 7.007371 7.969577 23 C 6.755366 10.156795 11.317504 6.807757 8.011246 24 C 6.293534 9.271138 10.030117 5.656656 7.155838 25 C 4.977566 7.949350 9.075980 4.519156 6.132167 26 C 5.240814 2.369259 3.620463 2.355752 2.961764 27 C 6.417432 3.621010 2.346358 2.650570 3.586588 28 C 7.575744 4.072224 1.343901 4.036243 4.584290 29 C 7.801846 3.615423 2.349607 4.946974 5.053884 30 C 6.868932 2.344342 3.607701 4.795080 4.629313 31 C 5.549069 1.353477 4.062833 3.679102 3.618569 32 H 8.065696 6.861143 6.599650 4.739246 3.123406 33 H 6.731926 3.330426 4.887436 4.255220 2.134246 34 H 4.165578 4.768276 5.749168 0.974498 3.208936 35 H 2.834421 2.249353 6.202197 3.358447 4.122686 36 H 2.452827 7.155996 10.634437 6.078564 6.864787 37 H 4.417733 8.636985 11.407196 6.614249 7.305166 38 H 6.771103 10.732112 12.757642 8.027855 8.818347 39 H 7.120633 9.729127 9.893992 5.846481 7.485949 40 H 4.918528 7.346148 8.078530 3.670668 5.633456 41 H 6.582501 4.511691 2.585901 2.263260 3.717594 42 H 8.834305 4.505986 2.589167 5.989951 6.016242 43 H 7.291824 2.556634 4.508647 5.761175 5.359278 44 H 4.094740 2.295672 6.138628 3.359553 2.079124 45 H 3.531271 3.836638 6.740428 2.705883 2.048142 46 H 4.207418 4.672469 5.544631 2.582436 5.136147 47 H 3.481102 4.401213 6.593705 3.918597 5.940818 48 H 4.619255 3.528228 4.881590 3.307309 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480355 6.441863 0.000000 9 N 9.224425 11.339693 7.628583 0.000000 10 C 1.319565 1.359512 5.768222 10.032931 0.000000 11 C 2.201651 1.320671 5.661035 11.374943 2.088868 12 C 2.435518 3.602599 3.348198 10.005497 3.474979 13 C 3.281343 4.363573 2.969792 10.016416 4.256144 14 C 4.615346 5.856759 2.477449 10.048906 5.712104 15 C 5.708720 6.853056 3.164459 10.350810 6.722530 16 C 4.747854 6.427215 1.301705 8.885667 6.006983 17 C 6.097648 8.073919 2.308075 7.753215 7.414746 18 C 5.302628 7.401914 1.381215 6.860045 6.610471 19 C 8.298045 10.464809 6.488040 1.157927 9.188370 20 C 5.691450 7.916774 2.466481 5.385889 6.925730 21 C 6.608856 8.853404 3.731776 4.830893 7.807584 22 C 7.330438 9.584680 4.877064 3.508253 8.428067 23 C 7.241164 9.463529 5.082470 2.596092 8.246380 24 C 6.413714 8.592316 4.250739 3.508555 7.413981 25 C 5.582935 7.776419 2.869322 4.832105 6.709015 26 C 3.968106 4.256287 4.434199 11.372082 4.565787 27 C 4.310886 4.309628 5.216644 11.585042 4.639619 28 C 5.374820 4.839115 6.565110 12.913744 5.453280 29 C 6.067251 5.297946 7.223644 13.977486 6.132255 30 C 5.829157 5.250730 6.683883 13.809352 6.075875 31 C 4.846876 4.747701 5.348172 12.568961 5.340551 32 H 2.099626 2.152036 6.400951 9.769895 1.080737 33 H 3.229959 2.150793 6.133822 12.303091 3.150014 34 H 3.214723 4.975900 1.978543 8.181340 4.337557 35 H 5.108554 6.101403 3.321218 10.943641 6.142867 36 H 6.973987 8.972833 3.350900 7.706299 8.280104 37 H 6.979139 9.173043 4.068957 5.637105 8.202504 38 H 8.164637 10.402165 5.836391 3.487595 9.234562 39 H 6.665333 8.738701 4.893296 3.488200 7.544797 40 H 5.159877 7.246249 2.520736 5.647900 6.256430 41 H 4.110453 4.391626 4.985147 10.808866 4.448991 42 H 7.003758 6.004654 8.298737 14.987774 6.940092 43 H 6.625937 5.928613 7.431468 14.701776 6.849214 44 H 3.264235 3.971107 4.035045 10.905920 4.128824 45 H 2.521487 4.196607 2.733633 9.136823 3.756162 46 H 5.583322 6.871485 2.968410 9.613067 6.584651 47 H 6.623798 7.853588 3.464575 10.531412 7.699787 48 H 6.029630 6.830790 4.169456 11.308855 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754996 2.547380 1.559965 0.000000 15 C 5.827246 3.914047 2.551042 1.534591 0.000000 16 C 5.435055 2.956853 2.518795 1.506663 2.483360 17 C 7.216261 4.762547 4.810625 3.914175 4.677930 18 C 6.680900 4.355690 4.268616 3.669746 4.344304 19 C 10.414731 8.933283 8.936920 8.922541 9.254911 20 C 7.408208 5.334095 5.287163 4.936560 5.475478 21 C 8.397293 6.367003 6.524179 6.143348 6.765265 22 C 9.284215 7.446894 7.594048 7.342824 7.879605 23 C 9.285407 7.636695 7.628398 7.536961 7.918402 24 C 8.402779 6.804521 6.607848 6.599994 6.859446 25 C 7.418324 5.607387 5.350864 5.237084 5.548799 26 C 3.205118 2.506567 1.523982 2.531171 3.006496 27 C 3.592862 3.568771 2.536965 3.623761 3.675427 28 C 4.221184 4.698787 3.806975 4.768892 4.683824 29 C 4.521311 5.054415 4.348111 5.121330 5.137446 30 C 4.214169 4.367914 3.843128 4.414492 4.679892 31 C 3.558516 3.090518 2.553830 3.112255 3.643533 32 H 3.132467 4.460882 5.181553 6.618735 7.568326 33 H 1.081515 2.856864 3.537733 4.810494 5.840023 34 H 4.348845 2.645269 1.931027 2.509664 3.071919 35 H 4.876912 2.762402 2.165313 1.092981 2.159902 36 H 8.138757 5.719108 5.868580 4.950109 5.679108 37 H 8.632625 6.514189 6.807158 6.304167 7.042547 38 H 10.123088 8.306568 8.554135 8.274257 8.860691 39 H 8.657757 7.269050 6.957045 7.080259 7.202123 40 H 6.865033 5.126973 4.638979 4.612771 4.771636 41 H 3.906270 3.820706 2.739667 3.875079 3.819067 42 H 5.344951 6.099435 5.431046 6.173120 6.106530 43 H 4.867290 5.044427 4.688195 5.085135 5.397084 44 H 2.736064 1.091209 2.188959 2.810562 4.234380 45 H 3.312029 1.091442 2.178589 2.765466 4.188989 46 H 6.001382 4.198216 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239789 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774171 2.455046 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939358 3.765106 2.455004 2.421152 25 C 4.155707 3.758874 2.487236 3.722141 1.400446 26 C 3.861020 6.236321 5.758810 10.319632 6.777515 27 C 4.886750 7.252597 6.585457 10.596491 7.417823 28 C 6.136800 8.537807 7.935504 11.943780 8.799181 29 C 6.574814 8.974330 8.560634 12.968004 9.573819 30 C 5.854488 8.179328 7.946961 12.750343 9.092498 31 C 4.506583 6.813961 6.585661 11.490571 7.752114 32 H 6.802742 8.040479 7.144892 9.018622 7.253491 33 H 5.688123 7.593678 7.199278 11.311449 8.078108 34 H 2.489411 4.245073 3.229227 7.127271 3.829907 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601513 2.936596 37 H 4.818107 2.734907 2.724663 4.588571 2.160815 38 H 6.861873 5.068432 4.649419 2.673550 3.405616 39 H 6.185299 5.879609 4.636445 2.673579 3.405809 40 H 3.776280 4.027390 2.685766 4.597589 2.150692 41 H 4.924950 7.180555 6.337319 9.864004 6.984306 42 H 7.639953 10.041074 9.638747 13.993092 10.647235 43 H 6.488286 8.720000 8.631023 13.624707 9.850633 44 H 3.342983 5.069712 4.941463 9.816872 6.063095 45 H 2.571642 3.923309 3.505802 8.053081 4.429493 46 H 2.756880 4.791203 4.174110 8.553890 5.068609 47 H 2.695088 4.494755 4.395856 9.426917 5.581228 48 H 3.437677 5.711757 5.399174 10.229308 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038250 9.086655 9.048557 7.955439 6.740477 27 C 8.739136 9.657208 9.422720 8.216075 7.123693 28 C 10.121044 11.043097 10.790950 9.565963 8.494053 29 C 10.854818 11.875946 11.752534 10.585851 9.433807 30 C 10.305445 11.423958 11.461839 10.391306 9.153623 31 C 8.942483 10.082145 10.175690 9.154111 7.887133 32 H 8.053454 8.508965 8.218488 7.430945 6.914046 33 H 9.089904 10.064525 10.129307 9.234799 8.168204 34 H 5.155118 6.041662 5.872958 4.756789 3.573896 35 H 6.798195 8.069742 8.394610 7.545764 6.169697 36 H 2.924858 4.245394 5.261179 5.279976 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326864 9.130271 8.762111 7.500390 6.509263 42 H 11.934119 12.945650 12.796120 11.610066 10.478247 43 H 11.013405 12.183973 12.307559 11.286156 10.016456 44 H 7.009657 8.170437 8.489851 7.732991 6.498137 45 H 5.364778 6.456125 6.741680 6.029251 4.846756 46 H 6.425410 7.411075 7.280362 6.125278 4.893882 47 H 6.780599 7.934252 8.075928 7.110739 5.798485 48 H 7.825687 8.926528 8.915935 7.805358 6.523530 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463553 6.245178 7.015534 7.070505 33 H 3.044798 3.539015 3.907041 3.884090 3.429563 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022188 4.969727 5.021708 4.065965 36 H 7.287373 8.326584 9.605348 10.008491 9.167014 37 H 8.326566 9.166245 10.530209 11.147891 10.474800 38 H 10.060576 10.676141 12.062262 12.863716 12.365116 39 H 8.192071 8.270482 9.572243 10.686559 10.632295 40 H 5.931015 6.198427 7.549257 8.540951 8.353846 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990459 4.917544 4.969185 4.034989 45 H 3.457247 4.471188 5.688340 6.113775 5.417536 46 H 3.347480 3.694260 4.800381 5.516681 5.290042 47 H 4.007628 4.731028 5.656761 5.990231 5.435543 48 H 2.667864 3.178204 3.938776 4.281114 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376459 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966311 4.925190 0.000000 35 H 2.796646 7.125231 4.720377 3.515219 0.000000 36 H 7.805742 8.861632 8.518122 5.285755 5.201910 37 H 9.093275 8.518387 9.254954 5.684131 6.805442 38 H 11.009696 9.277468 10.904804 7.065694 8.938839 39 H 9.467759 7.466374 9.520732 5.037367 8.088529 40 H 7.143641 6.520009 7.581313 2.783170 5.628330 41 H 3.371841 5.124932 4.127974 3.185735 4.516324 42 H 3.388286 7.773948 4.646103 6.937072 6.028470 43 H 2.134547 7.863778 3.942471 6.556776 4.534099 44 H 2.799665 5.165071 2.694385 3.631116 2.580061 45 H 4.099122 4.604425 3.798658 2.526060 3.094575 46 H 4.288524 7.319744 6.177160 2.624134 3.062930 47 H 4.442093 8.545837 6.759369 3.894063 2.514812 48 H 3.111750 7.776602 5.647115 3.725549 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304717 0.000000 38 H 4.709146 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753667 4.298181 4.959722 2.479204 0.000000 41 H 8.257328 8.866652 10.172185 7.450074 5.536475 42 H 11.070702 12.230976 13.937761 11.671770 9.566065 43 H 9.655794 11.097053 13.091912 11.581401 9.260984 44 H 5.955742 7.009098 8.973029 8.261419 6.070463 45 H 4.829040 5.474564 7.277561 6.601032 4.538330 46 H 5.804399 6.861043 8.438293 6.353410 4.009250 47 H 5.388525 6.968905 8.867549 7.527500 5.133008 48 H 6.710712 8.105471 9.918239 8.070868 5.680695 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552396 7.169194 6.066694 1.778074 0.000000 46 H 3.522747 6.479696 6.126837 4.755436 4.377609 47 H 4.896010 6.910721 6.020193 4.915414 4.848547 48 H 3.518281 5.183669 4.622097 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925272963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000014 -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 4.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1361 256. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000028 -0.000002968 -0.000001231 2 9 -0.000001008 -0.000001305 -0.000000272 3 9 0.000001014 0.000002893 0.000000924 4 8 0.000000429 0.000000914 0.000000213 5 7 -0.000002115 0.000000704 0.000000926 6 7 -0.000002103 0.000001518 0.000001172 7 7 -0.000002887 0.000002183 0.000001720 8 7 0.000000658 -0.000000850 -0.000000486 9 7 0.000001279 0.000001271 0.000000139 10 6 -0.000002565 0.000002186 0.000001624 11 6 -0.000002504 0.000001125 0.000001191 12 6 -0.000001318 -0.000000214 0.000000267 13 6 -0.000000076 -0.000000086 0.000000041 14 6 0.000000539 -0.000001070 -0.000000617 15 6 0.000001817 -0.000000891 -0.000000897 16 6 0.000000399 -0.000001550 -0.000000748 17 6 0.000000190 -0.000002675 -0.000001153 18 6 0.000000452 -0.000001505 -0.000000778 19 6 0.000001260 0.000000676 0.000000116 20 6 0.000000596 -0.000000923 -0.000000523 21 6 0.000000200 -0.000001426 -0.000000697 22 6 0.000000271 -0.000000814 -0.000000437 23 6 0.000000922 0.000000227 -0.000000216 24 6 0.000001380 0.000000726 -0.000000234 25 6 0.000001183 0.000000160 -0.000000265 26 6 0.000000007 0.000000395 0.000000178 27 6 0.000000485 0.000001477 0.000000488 28 6 0.000000561 0.000001855 0.000000560 29 6 0.000000063 0.000001175 0.000000501 30 6 -0.000000447 0.000000101 0.000000161 31 6 -0.000000458 -0.000000250 -0.000000009 32 1 -0.000002808 0.000002935 0.000002003 33 1 -0.000002602 0.000000825 0.000001058 34 1 0.000000488 0.000000539 0.000000100 35 1 0.000000126 -0.000001747 -0.000000749 36 1 0.000000025 -0.000003303 -0.000001382 37 1 -0.000000259 -0.000002266 -0.000000855 38 1 0.000000057 -0.000001276 -0.000000523 39 1 0.000001849 0.000001548 0.000000138 40 1 0.000001527 0.000000546 -0.000000187 41 1 0.000000865 0.000002020 0.000000600 42 1 0.000000129 0.000001507 0.000000584 43 1 -0.000000806 -0.000000457 0.000000041 44 1 -0.000001862 -0.000000906 0.000000153 45 1 -0.000001499 -0.000000591 0.000000186 46 1 0.000002275 -0.000000199 -0.000000709 47 1 0.000002298 -0.000001627 -0.000001315 48 1 0.000001945 -0.000000608 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 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 0.000000170 RMS 0.000000028 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 DE= -1.41D-11 DEPred=-5.06D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00237 0.00334 0.00425 0.00614 Eigenvalues --- 0.00726 0.00982 0.01126 0.01364 0.01654 Eigenvalues --- 0.01763 0.01827 0.01929 0.02091 0.02103 Eigenvalues --- 0.02150 0.02157 0.02190 0.02200 0.02205 Eigenvalues --- 0.02208 0.02216 0.02224 0.02235 0.02251 Eigenvalues --- 0.02263 0.02270 0.02286 0.02292 0.02405 Eigenvalues --- 0.02496 0.02829 0.03143 0.03737 0.04475 Eigenvalues --- 0.04904 0.04979 0.05159 0.05495 0.05582 Eigenvalues --- 0.05663 0.05948 0.06730 0.06969 0.07771 Eigenvalues --- 0.07940 0.08485 0.08819 0.09430 0.13015 Eigenvalues --- 0.14165 0.15484 0.15530 0.15965 0.15984 Eigenvalues --- 0.15995 0.15998 0.16004 0.16005 0.16012 Eigenvalues --- 0.16016 0.16051 0.16251 0.17398 0.17995 Eigenvalues --- 0.18969 0.20066 0.21674 0.21924 0.22002 Eigenvalues --- 0.22877 0.22996 0.23241 0.23608 0.24103 Eigenvalues --- 0.24496 0.24593 0.24774 0.24911 0.25000 Eigenvalues --- 0.25117 0.25289 0.25871 0.26539 0.27392 Eigenvalues --- 0.28336 0.29379 0.30253 0.30696 0.31224 Eigenvalues --- 0.33294 0.34122 0.34294 0.34579 0.34596 Eigenvalues --- 0.34686 0.34848 0.35059 0.35393 0.35481 Eigenvalues --- 0.35489 0.35513 0.35547 0.35580 0.35598 Eigenvalues --- 0.35796 0.35987 0.36128 0.36619 0.37552 Eigenvalues --- 0.38856 0.39493 0.40247 0.42454 0.42681 Eigenvalues --- 0.43018 0.43936 0.45715 0.45843 0.46325 Eigenvalues --- 0.46762 0.46960 0.47288 0.47532 0.48034 Eigenvalues --- 0.48301 0.49407 0.50476 0.50596 0.52530 Eigenvalues --- 0.53077 0.53737 0.54630 0.56522 0.60106 Eigenvalues --- 0.64590 0.68244 1.30283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.63233721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74908883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.011069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947502 6.664928 2 9 0 -2.011515 10.803119 2.889722 3 9 0 2.350456 9.529485 -0.057375 4 8 0 1.107032 8.410696 4.442227 5 7 0 1.134147 11.170716 5.057506 6 7 0 2.182694 10.901455 5.860920 7 7 0 2.701710 12.555634 4.412710 8 7 0 -0.483060 7.355938 6.490665 9 7 0 3.712678 4.224943 12.039351 10 6 0 3.095458 11.756071 5.439323 11 6 0 1.462189 12.153001 4.199062 12 6 0 -0.086764 10.392951 5.137920 13 6 0 -0.044992 9.172815 4.182699 14 6 0 -1.330236 8.307947 4.366112 15 6 0 -1.303549 7.079362 3.446963 16 6 0 -1.463244 7.860836 5.798744 17 6 0 -2.194692 7.255971 8.035830 18 6 0 -0.875995 7.013153 7.769671 19 6 0 2.938073 4.698247 11.320488 20 6 0 0.107477 6.424443 8.696818 21 6 0 -0.142960 6.372076 10.074304 22 6 0 0.779632 5.803870 10.938408 23 6 0 1.975763 5.285738 10.427663 24 6 0 2.242370 5.340152 9.055317 25 6 0 1.310144 5.907448 8.199267 26 6 0 0.061084 9.664471 2.744108 27 6 0 1.175304 9.353185 1.965823 28 6 0 1.265853 9.842504 0.671822 29 6 0 0.286648 10.641013 0.103425 30 6 0 -0.829849 10.957603 0.870876 31 6 0 -0.920230 10.467493 2.162844 32 1 0 4.075879 11.808856 5.890966 33 1 0 0.774536 12.537134 3.457947 34 1 0 0.973782 7.975271 5.303793 35 1 0 -2.195497 8.928227 4.118755 36 1 0 -2.751204 7.051478 8.938390 37 1 0 -1.057025 6.792689 10.479359 38 1 0 0.584452 5.766462 12.004049 39 1 0 3.171335 4.937340 8.667857 40 1 0 1.505760 5.947088 7.133997 41 1 0 1.965624 8.736388 2.373630 42 1 0 0.400014 11.002640 -0.911413 43 1 0 -1.629130 11.578405 0.483669 44 1 0 -0.935037 11.038167 4.903687 45 1 0 -0.171320 10.052926 6.171592 46 1 0 -0.415616 6.478937 3.655564 47 1 0 -2.191411 6.465171 3.611190 48 1 0 -1.283084 7.385993 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660521 4.226026 4.800438 0.000000 5 N 5.455261 3.837916 5.507726 2.827899 0.000000 6 N 5.987559 5.140921 6.077554 3.061637 1.348119 7 N 7.641779 5.254073 5.409493 4.441214 2.188838 8 N 2.555509 5.214022 7.458549 2.799466 4.384272 9 N 9.343827 12.639403 13.278728 9.056833 10.180312 10 C 7.260354 5.787033 5.977157 4.017409 2.082106 11 C 6.584025 3.950085 5.078297 3.766977 1.345147 12 C 4.072462 2.987858 5.803163 2.416293 1.449831 13 C 4.022173 2.863021 4.882991 1.405468 2.479368 14 C 2.842627 2.978213 5.882762 2.440620 3.840138 15 C 3.723290 3.831201 5.624521 2.928122 5.027464 16 C 1.734122 4.173732 7.184903 2.957838 4.272140 17 C 1.716959 6.252858 9.556526 5.014853 5.939428 18 C 2.539533 6.282288 8.832019 4.117937 5.355543 19 C 8.188715 11.525871 12.375052 8.027793 9.185420 20 C 3.984517 7.575308 9.555529 4.800610 6.068423 21 C 4.696667 8.645454 10.901251 6.118721 7.058769 22 C 6.071688 9.877466 11.715585 7.007361 7.969550 23 C 6.755365 10.156793 11.317500 6.807754 8.011234 24 C 6.293532 9.271143 10.030122 5.656663 7.155845 25 C 4.977564 7.949357 9.075987 4.519165 6.132179 26 C 5.240816 2.369259 3.620463 2.355752 2.961764 27 C 6.417433 3.621010 2.346358 2.650570 3.586588 28 C 7.575745 4.072224 1.343901 4.036242 4.584291 29 C 7.801847 3.615423 2.349607 4.946974 5.053885 30 C 6.868934 2.344342 3.607701 4.795079 4.629316 31 C 5.549072 1.353477 4.062833 3.679102 3.618571 32 H 8.065698 6.861146 6.599650 4.739240 3.123406 33 H 6.731934 3.330430 4.887429 4.255214 2.134246 34 H 4.165578 4.768276 5.749168 0.974499 3.208932 35 H 2.834422 2.249354 6.202197 3.358447 4.122686 36 H 2.452827 7.156000 10.634436 6.078564 6.864789 37 H 4.417734 8.636966 11.407179 6.614231 7.305125 38 H 6.771105 10.732097 12.757627 8.027840 8.818309 39 H 7.120631 9.729138 9.894004 5.846494 7.485970 40 H 4.918524 7.346164 8.078546 3.670691 5.633489 41 H 6.582502 4.511692 2.585901 2.263260 3.717592 42 H 8.834306 4.505986 2.589167 5.989950 6.016244 43 H 7.291827 2.556634 4.508647 5.761175 5.359281 44 H 4.094751 2.295671 6.138625 3.359553 2.079124 45 H 3.531275 3.836636 6.740428 2.705884 2.048142 46 H 4.207415 4.672468 5.544629 2.582438 5.136146 47 H 3.481097 4.401212 6.593704 3.918598 5.940818 48 H 4.619252 3.528226 4.881589 3.307311 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480348 6.441856 0.000000 9 N 9.224407 11.339671 7.628582 0.000000 10 C 1.319565 1.359512 5.768214 10.032908 0.000000 11 C 2.201651 1.320671 5.661030 11.374926 2.088868 12 C 2.435517 3.602599 3.348196 10.005490 3.474979 13 C 3.281342 4.363570 2.969790 10.016412 4.256142 14 C 4.615345 5.856758 2.477449 10.048906 5.712102 15 C 5.708719 6.853052 3.164462 10.350815 6.722527 16 C 4.747851 6.427213 1.301705 8.885666 6.006980 17 C 6.097646 8.073920 2.308075 7.753214 7.414744 18 C 5.302621 7.401909 1.381215 6.860044 6.610464 19 C 8.298028 10.464789 6.488040 1.157927 9.188349 20 C 5.691439 7.916763 2.466481 5.385889 6.925718 21 C 6.608823 8.853372 3.731773 4.830893 7.807548 22 C 7.330405 9.584646 4.877061 3.508254 8.428030 23 C 7.241149 9.463512 5.082469 2.596093 8.246361 24 C 6.413721 8.592321 4.250741 3.508555 7.413986 25 C 5.582948 7.776429 2.869325 4.832105 6.709026 26 C 3.968107 4.256285 4.434197 11.372078 4.565786 27 C 4.310887 4.309623 5.216643 11.585038 4.639618 28 C 5.374822 4.839112 6.565108 12.913740 5.453280 29 C 6.067254 5.297946 7.223642 13.977481 6.132257 30 C 5.829160 5.250733 6.683882 13.809348 6.075878 31 C 4.846878 4.747703 5.348170 12.568957 5.340553 32 H 2.099626 2.152036 6.400941 9.769867 1.080737 33 H 3.229958 2.150793 6.133818 12.303076 3.150014 34 H 3.214718 4.975891 1.978542 8.181336 4.337549 35 H 5.108553 6.101403 3.321218 10.943640 6.142866 36 H 6.973986 8.972836 3.350899 7.706298 8.280104 37 H 6.979091 9.172996 4.068951 5.637106 8.202454 38 H 8.164591 10.402118 5.836387 3.487596 9.234511 39 H 6.665356 8.738720 4.893300 3.488200 7.544818 40 H 5.159914 7.246281 2.520742 5.647900 6.256464 41 H 4.110453 4.391618 4.985145 10.808862 4.448987 42 H 7.003762 6.004654 8.298736 14.987769 6.940095 43 H 6.625940 5.928617 7.431467 14.701772 6.849219 44 H 3.264235 3.971108 4.035046 10.905915 4.128824 45 H 2.521488 4.196608 2.733631 9.136817 3.756163 46 H 5.583321 6.871480 2.968413 9.613074 6.584647 47 H 6.623797 7.853585 3.464578 10.531419 7.699784 48 H 6.029630 6.830787 4.169458 11.308860 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559965 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435055 2.956855 2.518796 1.506663 2.483360 17 C 7.216264 4.762550 4.810626 3.914175 4.677929 18 C 6.680897 4.355689 4.268615 3.669746 4.344305 19 C 10.414715 8.933277 8.936916 8.922541 9.254915 20 C 7.408200 5.334092 5.287161 4.936559 5.475481 21 C 8.397266 6.366984 6.524167 6.143345 6.765270 22 C 9.284187 7.446876 7.594037 7.342821 7.879611 23 C 9.285394 7.636690 7.628395 7.536961 7.918406 24 C 8.402785 6.804531 6.607854 6.599997 6.859448 25 C 7.418334 5.607400 5.350872 5.237087 5.548799 26 C 3.205116 2.506566 1.523982 2.531171 3.006496 27 C 3.592857 3.568771 2.536965 3.623761 3.675427 28 C 4.221181 4.698787 3.806975 4.768892 4.683823 29 C 4.521310 5.054415 4.348111 5.121330 5.137445 30 C 4.214171 4.367913 3.843128 4.414492 4.679890 31 C 3.558517 3.090518 2.553830 3.112255 3.643532 32 H 3.132467 4.460881 5.181551 6.618733 7.568323 33 H 1.081515 2.856863 3.537730 4.810494 5.840020 34 H 4.348839 2.645269 1.931027 2.509665 3.071922 35 H 4.876913 2.762402 2.165313 1.092981 2.159902 36 H 8.138762 5.719113 5.868582 4.950110 5.679106 37 H 8.632584 6.514159 6.807139 6.304160 7.042553 38 H 10.123049 8.306543 8.554119 8.274252 8.860698 39 H 8.657775 7.269068 6.957058 7.080264 7.202123 40 H 6.865063 5.127002 4.638998 4.612777 4.771633 41 H 3.906263 3.820706 2.739667 3.875079 3.819067 42 H 5.344951 6.099434 5.431046 6.173120 6.106528 43 H 4.867294 5.044427 4.688195 5.085135 5.397083 44 H 2.736064 1.091209 2.188959 2.810564 4.234381 45 H 3.312030 1.091442 2.178590 2.765465 4.188989 46 H 6.001378 4.198217 2.769876 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024278 2.501931 3.721214 1.401046 22 C 5.973085 4.402290 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939355 3.765105 2.455004 2.421152 25 C 4.155709 3.758870 2.487236 3.722141 1.400446 26 C 3.861020 6.236322 5.758809 10.319629 6.777513 27 C 4.886750 7.252597 6.585455 10.596488 7.417822 28 C 6.136800 8.537807 7.935503 11.943776 8.799179 29 C 6.574814 8.974331 8.560633 12.968000 9.573817 30 C 5.854489 8.179330 7.946960 12.750339 9.092496 31 C 4.506583 6.813963 6.585660 11.490568 7.752113 32 H 6.802739 8.040476 7.144883 9.018596 7.253477 33 H 5.688124 7.593682 7.199276 11.311436 8.078102 34 H 2.489411 4.245072 3.229225 7.127267 3.829905 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601512 2.936594 37 H 4.818102 2.734913 2.724663 4.588572 2.160815 38 H 6.861870 5.068436 4.649419 2.673550 3.405616 39 H 6.185302 5.879604 4.636444 2.673579 3.405809 40 H 3.776283 4.027384 2.685765 4.597590 2.150691 41 H 4.924950 7.180555 6.337317 9.864000 6.984304 42 H 7.639953 10.041075 9.638746 13.993088 10.647233 43 H 6.488286 8.720001 8.631023 13.624704 9.850631 44 H 3.342987 5.069719 4.941466 9.816868 6.063096 45 H 2.571642 3.923311 3.505801 8.053077 4.429491 46 H 2.756881 4.791203 4.174112 8.553896 5.068613 47 H 2.695088 4.494754 4.395858 9.426924 5.581232 48 H 3.437677 5.711756 5.399175 10.229313 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038239 9.086644 9.048553 7.955444 6.740484 27 C 8.739125 9.657198 9.422717 8.216081 7.123700 28 C 10.121033 11.043087 10.790947 9.565968 8.494060 29 C 10.854807 11.875936 11.752531 10.585856 9.433814 30 C 10.305434 11.423948 11.461836 10.391311 9.153630 31 C 8.942472 10.082134 10.175687 9.154116 7.887140 32 H 8.053415 8.508923 8.218466 7.430949 6.914055 33 H 9.089880 10.064500 10.129295 9.234805 8.168214 34 H 5.155107 6.041652 5.872955 4.756795 3.573905 35 H 6.798190 8.069738 8.394609 7.545766 6.169700 36 H 2.924864 4.245397 5.261177 5.279970 4.283650 37 H 1.084666 2.135837 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326853 9.130260 8.762108 7.500396 6.509270 42 H 11.934108 12.945639 12.796117 11.610071 10.478254 43 H 11.013394 12.183963 12.307556 11.286162 10.016463 44 H 7.009642 8.170423 8.489848 7.733002 6.498151 45 H 5.364758 6.456107 6.741676 6.029263 4.846771 46 H 6.425418 7.411083 7.280367 6.125280 4.893883 47 H 6.780610 7.934263 8.075934 7.110738 5.798482 48 H 7.825691 8.926533 8.915939 7.805360 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533506 5.463552 6.245179 7.015537 7.070509 33 H 3.044795 3.539008 3.907035 3.884087 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021708 4.065965 36 H 7.287374 8.326584 9.605349 10.008492 9.167016 37 H 8.326548 9.166227 10.530191 11.147873 10.474782 38 H 10.060561 10.676125 12.062247 12.863700 12.365101 39 H 8.192083 8.270495 9.572255 10.686571 10.632307 40 H 5.931033 6.198445 7.549273 8.540967 8.353862 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969181 4.034986 45 H 3.457247 4.471188 5.688341 6.113774 5.417535 46 H 3.347480 3.694259 4.800379 5.516679 5.290040 47 H 4.007628 4.731028 5.656760 5.990230 5.435541 48 H 2.667863 3.178204 3.938775 4.281112 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972027 4.165193 0.000000 34 H 4.434413 4.966302 4.925184 0.000000 35 H 2.796646 7.125230 4.720378 3.515219 0.000000 36 H 7.805744 8.861630 8.518128 5.285755 5.201911 37 H 9.093257 8.518332 9.254917 5.684114 6.805434 38 H 11.009681 9.277411 10.904768 7.065680 8.938833 39 H 9.467771 7.466395 9.520749 5.037379 8.088534 40 H 7.143658 6.520043 7.581341 2.783195 5.628337 41 H 3.371841 5.124928 4.127966 3.185735 4.516324 42 H 3.388286 7.773952 4.646100 6.937072 6.028470 43 H 2.134547 7.863783 3.942474 6.556776 4.534100 44 H 2.799662 5.165071 2.694384 3.631117 2.580062 45 H 4.099121 4.604426 3.798658 2.526062 3.094573 46 H 4.288522 7.319739 6.177156 2.624138 3.062930 47 H 4.442092 8.545833 6.759368 3.894066 2.514812 48 H 3.111748 7.776600 5.647112 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304734 0.000000 38 H 4.709154 2.464197 0.000000 39 H 6.294381 4.960129 4.302276 0.000000 40 H 4.753657 4.298180 4.959722 2.479205 0.000000 41 H 8.257327 8.866635 10.172170 7.450087 5.536493 42 H 11.070703 12.230958 13.937745 11.671782 9.566081 43 H 9.655797 11.097035 13.091897 11.581413 9.261000 44 H 5.955752 7.009072 8.973007 8.261438 6.070491 45 H 4.829043 5.474530 7.277535 6.601053 4.538362 46 H 5.804397 6.861051 8.438303 6.353410 4.009245 47 H 5.388523 6.968920 8.867564 7.527495 5.132996 48 H 6.710711 8.105474 9.918244 8.070871 5.680694 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966491 4.506681 0.000000 45 H 4.552397 7.169194 6.066693 1.778074 0.000000 46 H 3.522746 6.479693 6.126835 4.755438 4.377611 47 H 4.896010 6.910720 6.020191 4.915416 4.848547 48 H 3.518282 5.183667 4.622094 4.442299 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927843220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000029 0.000001 -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 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2794 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2349 1316. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000051 -0.000002927 -0.000001225 2 9 -0.000000961 -0.000001338 -0.000000282 3 9 0.000001066 0.000002882 0.000000873 4 8 0.000000543 0.000000778 0.000000231 5 7 -0.000001928 0.000000768 0.000000852 6 7 -0.000002040 0.000001332 0.000001240 7 7 -0.000002913 0.000002172 0.000001797 8 7 0.000000528 -0.000000874 -0.000000613 9 7 0.000001324 0.000001193 0.000000204 10 6 -0.000002622 0.000002291 0.000001566 11 6 -0.000002578 0.000001202 0.000001180 12 6 -0.000001484 -0.000000263 0.000000292 13 6 -0.000000228 -0.000000013 0.000000095 14 6 0.000000579 -0.000001043 -0.000000613 15 6 0.000001738 -0.000000822 -0.000000854 16 6 0.000000510 -0.000001580 -0.000000726 17 6 0.000000114 -0.000002596 -0.000001084 18 6 0.000000456 -0.000001527 -0.000000754 19 6 0.000000876 0.000000956 -0.000000256 20 6 0.000000614 -0.000000892 -0.000000657 21 6 0.000000165 -0.000001490 -0.000000471 22 6 0.000000390 -0.000000991 -0.000000497 23 6 0.000001131 0.000000107 -0.000000127 24 6 0.000001371 0.000000798 0.000000089 25 6 0.000001363 0.000000163 -0.000000314 26 6 -0.000000008 0.000000405 0.000000076 27 6 0.000000515 0.000001441 0.000000490 28 6 0.000000491 0.000001863 0.000000639 29 6 0.000000106 0.000001197 0.000000393 30 6 -0.000000409 0.000000106 0.000000228 31 6 -0.000000531 -0.000000263 -0.000000007 32 1 -0.000002821 0.000002933 0.000002008 33 1 -0.000002553 0.000000855 0.000001042 34 1 0.000000473 0.000000565 0.000000060 35 1 0.000000141 -0.000001751 -0.000000761 36 1 0.000000013 -0.000003301 -0.000001358 37 1 -0.000000313 -0.000002340 -0.000000854 38 1 -0.000000014 -0.000001346 -0.000000564 39 1 0.000001858 0.000001636 0.000000107 40 1 0.000001579 0.000000623 -0.000000186 41 1 0.000000844 0.000002028 0.000000602 42 1 0.000000121 0.000001499 0.000000596 43 1 -0.000000831 -0.000000456 0.000000050 44 1 -0.000001862 -0.000000948 0.000000206 45 1 -0.000001470 -0.000000559 0.000000159 46 1 0.000002319 -0.000000212 -0.000000712 47 1 0.000002334 -0.000001615 -0.000001331 48 1 0.000001958 -0.000000649 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 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 0.000000450 RMS 0.000000089 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 75 97 DE= 5.68D-11 DEPred=-7.01D-12 R=-8.11D+00 Trust test=-8.11D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00237 0.00385 0.00531 0.00663 Eigenvalues --- 0.00730 0.00917 0.01011 0.01377 0.01651 Eigenvalues --- 0.01729 0.01820 0.01928 0.02092 0.02106 Eigenvalues --- 0.02151 0.02157 0.02190 0.02198 0.02206 Eigenvalues --- 0.02207 0.02214 0.02227 0.02235 0.02248 Eigenvalues --- 0.02264 0.02270 0.02287 0.02294 0.02413 Eigenvalues --- 0.02495 0.02820 0.03133 0.03757 0.04498 Eigenvalues --- 0.04964 0.04986 0.05185 0.05440 0.05571 Eigenvalues --- 0.05661 0.05959 0.06744 0.07042 0.07880 Eigenvalues --- 0.08144 0.08499 0.08843 0.09367 0.12921 Eigenvalues --- 0.13697 0.15507 0.15636 0.15975 0.15986 Eigenvalues --- 0.15993 0.15997 0.16004 0.16005 0.16011 Eigenvalues --- 0.16027 0.16047 0.16248 0.17431 0.17998 Eigenvalues --- 0.18853 0.20310 0.21739 0.21976 0.22122 Eigenvalues --- 0.22909 0.22951 0.23378 0.23627 0.24078 Eigenvalues --- 0.24504 0.24652 0.24791 0.24903 0.24999 Eigenvalues --- 0.25105 0.25260 0.25875 0.26607 0.27675 Eigenvalues --- 0.28312 0.29375 0.30141 0.30824 0.31176 Eigenvalues --- 0.33274 0.34084 0.34315 0.34562 0.34599 Eigenvalues --- 0.34701 0.34901 0.35076 0.35402 0.35491 Eigenvalues --- 0.35495 0.35522 0.35549 0.35567 0.35602 Eigenvalues --- 0.35800 0.35986 0.36132 0.36787 0.37801 Eigenvalues --- 0.38814 0.39666 0.40248 0.42446 0.42670 Eigenvalues --- 0.43093 0.43888 0.45737 0.45838 0.46332 Eigenvalues --- 0.46664 0.46974 0.47294 0.47553 0.48078 Eigenvalues --- 0.48479 0.49560 0.50489 0.51156 0.52513 Eigenvalues --- 0.53256 0.53745 0.54710 0.56688 0.60081 Eigenvalues --- 0.64519 0.68193 1.30325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.29089387D-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= 1.58665901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92418 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 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2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11259 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23695 0.00000 0.00000 0.00000 0.00000 1.23695 D6 -0.88286 -0.00000 0.00000 0.00000 0.00000 -0.88286 D7 -2.98104 0.00000 0.00000 0.00000 0.00000 -2.98104 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 0.00000 -0.00001 -0.00001 3.08471 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D11 -3.14034 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-0.00000 3.14121 D30 0.94803 -0.00000 0.00000 0.00000 0.00000 0.94803 D31 3.07504 -0.00000 0.00000 0.00000 0.00000 3.07504 D32 -1.09253 -0.00000 0.00000 0.00000 0.00000 -1.09252 D33 3.06866 0.00000 0.00000 0.00001 0.00001 3.06866 D34 -1.08752 0.00000 0.00000 0.00001 0.00001 -1.08751 D35 1.02810 -0.00000 0.00000 0.00001 0.00001 1.02811 D36 -1.10938 0.00000 0.00000 0.00000 0.00000 -1.10938 D37 1.01763 0.00000 0.00000 0.00000 0.00000 1.01763 D38 3.13325 -0.00000 0.00000 0.00000 0.00000 3.13325 D39 -1.00986 0.00000 0.00000 -0.00000 -0.00000 -1.00986 D40 1.11321 -0.00000 0.00000 -0.00000 -0.00000 1.11320 D41 -3.10521 0.00000 0.00000 -0.00000 -0.00000 -3.10521 D42 -3.12551 0.00000 0.00000 -0.00000 -0.00000 -3.12551 D43 -1.00245 -0.00000 0.00000 -0.00000 -0.00000 -1.00245 D44 1.06232 0.00000 0.00000 -0.00000 -0.00000 1.06232 D45 1.05328 -0.00000 0.00000 -0.00000 -0.00000 1.05327 D46 -3.10685 -0.00000 0.00000 -0.00001 -0.00001 -3.10685 D47 -1.04208 0.00000 0.00000 -0.00000 -0.00000 -1.04208 D48 -0.02086 0.00000 0.00000 0.00000 0.00000 -0.02086 D49 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13084 D50 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 D51 -1.06187 -0.00000 0.00000 0.00000 0.00000 -1.06186 D52 -2.12299 0.00000 0.00000 0.00000 0.00000 -2.12299 D53 1.05022 0.00000 0.00000 0.00000 0.00000 1.05022 D54 1.01285 0.00000 0.00000 -0.00001 -0.00001 1.01284 D55 3.10673 0.00000 0.00000 -0.00001 -0.00001 3.10672 D56 -1.08298 0.00000 0.00000 -0.00001 -0.00001 -1.08299 D57 -1.11987 -0.00000 0.00000 -0.00001 -0.00001 -1.11988 D58 0.97400 -0.00000 0.00000 -0.00001 -0.00001 0.97399 D59 3.06748 -0.00000 0.00000 -0.00001 -0.00001 3.06747 D60 3.09461 0.00000 0.00000 -0.00001 -0.00001 3.09460 D61 -1.09470 0.00000 0.00000 -0.00001 -0.00001 -1.09471 D62 0.99878 0.00000 0.00000 -0.00001 -0.00001 0.99877 D63 2.35106 0.00000 0.00000 0.00002 0.00002 2.35108 D64 -0.81290 0.00000 0.00000 0.00001 0.00001 -0.81288 D65 -1.79298 0.00000 0.00000 0.00002 0.00002 -1.79296 D66 1.32625 0.00000 0.00000 0.00001 0.00001 1.32626 D67 0.28805 0.00000 0.00000 0.00002 0.00002 0.28807 D68 -2.87591 0.00000 0.00000 0.00001 0.00001 -2.87589 D69 -0.01256 -0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D71 3.10500 0.00000 0.00000 0.00000 0.00000 3.10501 D72 -0.02259 0.00000 0.00000 0.00000 0.00000 -0.02258 D73 2.86149 0.00000 0.00000 0.00008 0.00008 2.86157 D74 -0.28126 0.00000 0.00000 0.00007 0.00007 -0.28119 D75 -0.29476 0.00000 0.00000 0.00008 0.00008 -0.29469 D76 2.84567 0.00000 0.00000 0.00008 0.00008 2.84574 D77 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D78 -0.03083 0.00000 0.00000 0.00000 0.00000 -0.03082 D79 -0.01135 -0.00000 0.00000 -0.00000 -0.00000 -0.01135 D80 3.11192 0.00000 0.00000 0.00000 0.00000 3.11193 D81 -3.13252 -0.00000 0.00000 0.00000 0.00000 -3.13252 D82 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D83 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D84 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 0.00000 -0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13871 -0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D92 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D96 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000326 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.847885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947503 6.664936 2 9 0 -2.011505 10.803137 2.889725 3 9 0 2.350439 9.529444 -0.057386 4 8 0 1.107028 8.410691 4.442227 5 7 0 1.134163 11.170717 5.057498 6 7 0 2.182714 10.901450 5.860906 7 7 0 2.701732 12.555621 4.412686 8 7 0 -0.483063 7.355956 6.490675 9 7 0 3.712678 4.224941 12.039350 10 6 0 3.095482 11.756058 5.439298 11 6 0 1.462207 12.152996 4.199047 12 6 0 -0.086751 10.392957 5.137919 13 6 0 -0.044992 9.172819 4.182701 14 6 0 -1.330242 8.307963 4.366123 15 6 0 -1.303572 7.079377 3.446975 16 6 0 -1.463248 7.860851 5.798755 17 6 0 -2.194698 7.255967 8.035835 18 6 0 -0.875999 7.013159 7.769678 19 6 0 2.938074 4.698249 11.320488 20 6 0 0.107475 6.424448 8.696823 21 6 0 -0.143004 6.371987 10.074299 22 6 0 0.779588 5.803780 10.938400 23 6 0 1.975764 5.285742 10.427667 24 6 0 2.242415 5.340252 9.055333 25 6 0 1.310188 5.907547 8.199284 26 6 0 0.061082 9.664468 2.744107 27 6 0 1.175295 9.353167 1.965819 28 6 0 1.265844 9.842478 0.671814 29 6 0 0.286645 10.640996 0.103418 30 6 0 -0.829846 10.957600 0.870874 31 6 0 -0.920227 10.467496 2.162843 32 1 0 4.075906 11.808837 5.890935 33 1 0 0.774553 12.537134 3.457937 34 1 0 0.973775 7.975270 5.303795 35 1 0 -2.195498 8.928251 4.118770 36 1 0 -2.751212 7.051468 8.938392 37 1 0 -1.057107 6.792524 10.479348 38 1 0 0.584372 5.766298 12.004032 39 1 0 3.171415 4.937512 8.667880 40 1 0 1.505840 5.947258 7.134022 41 1 0 1.965611 8.736363 2.373625 42 1 0 0.400010 11.002617 -0.911422 43 1 0 -1.629123 11.578408 0.483668 44 1 0 -0.935024 11.038176 4.903691 45 1 0 -0.171303 10.052934 6.171592 46 1 0 -0.415637 6.478950 3.655566 47 1 0 -2.191433 6.465189 3.611214 48 1 0 -1.283119 7.386004 2.398800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828282 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660526 4.226027 4.800437 0.000000 5 N 5.455283 3.837914 5.507735 2.827903 0.000000 6 N 5.987583 5.140919 6.077558 3.061638 1.348120 7 N 7.641801 5.254066 5.409500 4.441215 2.188838 8 N 2.555509 5.214023 7.458545 2.799464 4.384270 9 N 9.343828 12.639406 13.278723 9.056832 10.180315 10 C 7.260377 5.787029 5.977160 4.017410 2.082107 11 C 6.584047 3.950078 5.078307 3.766979 1.345147 12 C 4.072483 2.987859 5.803167 2.416293 1.449831 13 C 4.022182 2.863022 4.882992 1.405468 2.479370 14 C 2.842628 2.978214 5.882760 2.440621 3.840137 15 C 3.723276 3.831199 5.624515 2.928125 5.027465 16 C 1.734123 4.173738 7.184901 2.957839 4.272144 17 C 1.716959 6.252873 9.556526 5.014858 5.939451 18 C 2.539534 6.282296 8.832017 4.117939 5.355554 19 C 8.188716 11.525874 12.375047 8.027792 9.185423 20 C 3.984518 7.575314 9.555525 4.800610 6.068430 21 C 4.696664 8.645489 10.901277 6.118752 7.058842 22 C 6.071686 9.877497 11.715608 7.007386 7.969614 23 C 6.755367 10.156797 11.317496 6.807753 8.011238 24 C 6.293537 9.271120 10.030087 5.656628 7.155783 25 C 4.977570 7.949331 9.075949 4.519124 6.132109 26 C 5.240824 2.369259 3.620463 2.355752 2.961767 27 C 6.417436 3.621010 2.346358 2.650569 3.586595 28 C 7.575749 4.072224 1.343901 4.036242 4.584297 29 C 7.801855 3.615424 2.349606 4.946974 5.053889 30 C 6.868945 2.344342 3.607701 4.795080 4.629317 31 C 5.549084 1.353477 4.062833 3.679103 3.618572 32 H 8.065722 6.861142 6.599651 4.739239 3.123406 33 H 6.731956 3.330425 4.887444 4.255220 2.134247 34 H 4.165581 4.768277 5.749167 0.974498 3.208936 35 H 2.834425 2.249356 6.202198 3.358447 4.122682 36 H 2.452826 7.156016 10.634436 6.078569 6.864816 37 H 4.417729 8.637029 11.407229 6.614285 7.305251 38 H 6.771100 10.732144 12.757667 8.027881 8.818410 39 H 7.120637 9.729095 9.893943 5.846436 7.485860 40 H 4.918535 7.346110 8.078476 3.670602 5.633350 41 H 6.582502 4.511691 2.585902 2.263259 3.717601 42 H 8.834313 4.505986 2.589167 5.989951 6.016248 43 H 7.291839 2.556633 4.508647 5.761175 5.359280 44 H 4.094769 2.295673 6.138634 3.359553 2.079124 45 H 3.531299 3.836639 6.740430 2.705882 2.048142 46 H 4.207406 4.672462 5.544611 2.582435 5.136144 47 H 3.481072 4.401217 6.593701 3.918598 5.940818 48 H 4.619238 3.528221 4.881590 3.307322 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480347 6.441854 0.000000 9 N 9.224411 11.339676 7.628584 0.000000 10 C 1.319565 1.359512 5.768213 10.032913 0.000000 11 C 2.201652 1.320671 5.661027 11.374930 2.088868 12 C 2.435518 3.602598 3.348192 10.005491 3.474979 13 C 3.281343 4.363569 2.969789 10.016412 4.256141 14 C 4.615345 5.856755 2.477449 10.048907 5.712101 15 C 5.708721 6.853051 3.164466 10.350821 6.722528 16 C 4.747857 6.427216 1.301705 8.885667 6.006984 17 C 6.097672 8.073944 2.308075 7.753215 7.414771 18 C 5.302635 7.401921 1.381215 6.860045 6.610478 19 C 8.298031 10.464793 6.488041 1.157927 9.188354 20 C 5.691449 7.916772 2.466481 5.385889 6.925728 21 C 6.608909 8.853457 3.731781 4.830892 7.807640 22 C 7.330481 9.584724 4.877068 3.508253 8.428113 23 C 7.241154 9.463517 5.082471 2.596092 8.246367 24 C 6.413646 8.592246 4.250736 3.508554 7.413906 25 C 5.582865 7.776349 2.869317 4.832104 6.708940 26 C 3.968108 4.256284 4.434196 11.372078 4.565785 27 C 4.310890 4.309626 5.216640 11.585035 4.639619 28 C 5.374825 4.839115 6.565106 12.913737 5.453281 29 C 6.067255 5.297945 7.223642 13.977480 6.132255 30 C 5.829159 5.250728 6.683882 13.809348 6.075874 31 C 4.846878 4.747699 5.348171 12.568958 5.340549 32 H 2.099626 2.152036 6.400941 9.769874 1.080737 33 H 3.229959 2.150792 6.133817 12.303081 3.150013 34 H 3.214722 4.975894 1.978538 8.181336 4.337552 35 H 5.108550 6.101398 3.321217 10.943640 6.142862 36 H 6.974017 8.972866 3.350900 7.706301 8.280137 37 H 6.979235 9.173142 4.068967 5.637103 8.202607 38 H 8.164710 10.402243 5.836397 3.487596 9.234643 39 H 6.665223 8.738584 4.893291 3.488199 7.544672 40 H 5.159749 7.246123 2.520726 5.647898 6.256294 41 H 4.110457 4.391625 4.985141 10.808858 4.448991 42 H 7.003762 6.004654 8.298735 14.987767 6.940093 43 H 6.625938 5.928611 7.431467 14.701772 6.849213 44 H 3.264237 3.971110 4.035038 10.905913 4.128826 45 H 2.521488 4.196609 2.733625 9.136816 3.756164 46 H 5.583320 6.871474 2.968423 9.613084 6.584644 47 H 6.623797 7.853584 3.464577 10.531416 7.699783 48 H 6.029638 6.830791 4.169465 11.308869 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754993 2.547379 1.559964 0.000000 15 C 5.827243 3.914047 2.551043 1.534591 0.000000 16 C 5.435058 2.956858 2.518797 1.506663 2.483359 17 C 7.216286 4.762569 4.810634 3.914175 4.677919 18 C 6.680908 4.355698 4.268619 3.669747 4.344303 19 C 10.414718 8.933277 8.936916 8.922542 9.254920 20 C 7.408208 5.334096 5.287162 4.936560 5.475481 21 C 8.397341 6.367041 6.524200 6.143355 6.765260 22 C 9.284254 7.446923 7.594065 7.342829 7.879604 23 C 9.285398 7.636690 7.628395 7.536963 7.918411 24 C 8.402720 6.804482 6.607824 6.599990 6.859465 25 C 7.418263 5.607343 5.350836 5.237079 5.548817 26 C 3.205117 2.506569 1.523982 2.531170 3.006493 27 C 3.592864 3.568774 2.536965 3.623759 3.675422 28 C 4.221188 4.698791 3.806975 4.768890 4.683817 29 C 4.521313 5.054419 4.348112 5.121330 5.137440 30 C 4.214169 4.367916 3.843129 4.414492 4.679886 31 C 3.558515 3.090520 2.553831 3.112256 3.643529 32 H 3.132467 4.460881 5.181549 6.618731 7.568324 33 H 1.081515 2.856866 3.537733 4.810494 5.840021 34 H 4.348842 2.645268 1.931026 2.509663 3.071924 35 H 4.876907 2.762398 2.165312 1.092981 2.159902 36 H 8.138788 5.719135 5.868591 4.950109 5.679094 37 H 8.632715 6.514259 6.807198 6.304179 7.042535 38 H 10.123156 8.306617 8.554163 8.274265 8.860685 39 H 8.657659 7.268985 6.957005 7.080252 7.202149 40 H 6.864923 5.126892 4.638925 4.612760 4.771667 41 H 3.906272 3.820708 2.739666 3.875076 3.819062 42 H 5.344954 6.099438 5.431047 6.173120 6.106523 43 H 4.867290 5.044428 4.688196 5.085135 5.397078 44 H 2.736067 1.091209 2.188959 2.810558 4.234377 45 H 3.312031 1.091442 2.178588 2.765463 4.188988 46 H 6.001372 4.198213 2.769870 2.164875 1.091994 47 H 6.785704 4.710401 3.502152 2.169644 1.092016 48 H 5.788083 4.239792 2.812111 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715934 3.024269 2.501931 3.721213 1.401047 22 C 5.973090 4.402284 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438165 2.789798 24 C 5.539915 4.939363 3.765107 2.455003 2.421152 25 C 4.155705 3.758880 2.487238 3.722141 1.400447 26 C 3.861022 6.236329 5.758812 10.319628 6.777515 27 C 4.886749 7.252599 6.585455 10.596485 7.417820 28 C 6.136800 8.537809 7.935503 11.943773 8.799177 29 C 6.574815 8.974337 8.560635 12.967999 9.573818 30 C 5.854491 8.179339 7.946965 12.750339 9.092498 31 C 4.506587 6.813973 6.585666 11.490569 7.752116 32 H 6.802743 8.040503 7.144897 9.018602 7.253488 33 H 5.688129 7.593704 7.199287 11.311440 8.078110 34 H 2.489410 4.245075 3.229226 7.127267 3.829904 35 H 2.120821 4.259100 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936598 37 H 4.818114 2.734895 2.724663 4.588570 2.160816 38 H 6.861877 5.068425 4.649419 2.673551 3.405616 39 H 6.185296 5.879615 4.636446 2.673579 3.405810 40 H 3.776276 4.027402 2.685769 4.597588 2.150693 41 H 4.924947 7.180554 6.337315 9.863996 6.984300 42 H 7.639954 10.041080 9.638748 13.993086 10.647233 43 H 6.488289 8.720011 8.631028 13.624704 9.850634 44 H 3.342986 5.069735 4.941470 9.816866 6.063096 45 H 2.571645 3.923334 3.505811 8.053075 4.429494 46 H 2.756883 4.791197 4.174114 8.553906 5.068618 47 H 2.695082 4.494732 4.395846 9.426921 5.581224 48 H 3.437677 5.711746 5.399175 10.229321 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386971 0.000000 26 C 8.038270 9.086671 9.048554 7.955414 6.740450 27 C 8.739153 9.657222 9.422715 8.216047 7.123663 28 C 10.121061 11.043112 10.790945 9.565935 8.494024 29 C 10.854837 11.875962 11.752530 10.585825 9.433781 30 C 10.305466 11.423976 11.461837 10.391283 9.153599 31 C 8.942505 10.082163 10.175689 9.154089 7.887110 32 H 8.053513 8.509014 8.218473 7.430861 6.913964 33 H 9.089950 10.064562 10.129300 9.234748 8.168152 34 H 5.155135 6.041676 5.872955 4.756764 3.573864 35 H 6.798201 8.069746 8.394610 7.545758 6.169691 36 H 2.924847 4.245387 5.261182 5.279985 4.283668 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130282 8.762104 7.500360 6.509230 42 H 11.934138 12.945666 12.796116 11.610040 10.478221 43 H 11.013427 12.183991 12.307557 11.286134 10.016434 44 H 7.009693 8.170465 8.489846 7.732954 6.498097 45 H 5.364820 6.456157 6.741675 6.029210 4.846709 46 H 6.425411 7.411079 7.280377 6.125305 4.893909 47 H 6.780576 7.934235 8.075931 7.110761 5.798509 48 H 7.825687 8.926531 8.915947 7.805377 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463552 6.245177 7.015533 7.070504 33 H 3.044800 3.539020 3.907047 3.884095 3.429566 34 H 3.199750 3.616807 5.002701 5.884060 5.638984 35 H 2.742967 4.022188 4.969729 5.021711 4.065968 36 H 7.287382 8.326587 9.605352 10.008499 9.167026 37 H 8.326605 9.166280 10.530244 11.147929 10.474841 38 H 10.060604 10.676167 12.062289 12.863745 12.365146 39 H 8.192030 8.270437 9.572198 10.686516 10.632256 40 H 5.930964 6.198371 7.549204 8.540902 8.353801 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746471 3.990463 4.917550 4.969190 4.034994 45 H 3.457248 4.471189 5.688343 6.113777 5.417538 46 H 3.347468 3.694243 4.800362 5.516664 5.290027 47 H 4.007628 4.731025 5.656758 5.990231 5.435544 48 H 2.667866 3.178207 3.938776 4.281110 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376457 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434413 4.966305 4.925189 0.000000 35 H 2.796648 7.125226 4.720375 3.515217 0.000000 36 H 7.805756 8.861665 8.518154 5.285758 5.201912 37 H 9.093317 8.518494 9.255039 5.684164 6.805455 38 H 11.009726 9.277556 10.904867 7.065718 8.938847 39 H 9.467722 7.466233 9.520647 5.037327 8.088520 40 H 7.143597 6.519864 7.581218 2.783102 5.628319 41 H 3.371841 5.124930 4.127979 3.185733 4.516323 42 H 3.388286 7.773948 4.646108 6.937071 6.028473 43 H 2.134546 7.863777 3.942472 6.556776 4.534102 44 H 2.799668 5.165073 2.694390 3.631114 2.580054 45 H 4.099124 4.604427 3.798660 2.526058 3.094569 46 H 4.288512 7.319736 6.177152 2.624138 3.062930 47 H 4.442095 8.545832 6.759371 3.894062 2.514817 48 H 3.111745 7.776606 5.647116 3.725560 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709133 2.464194 0.000000 39 H 6.294402 4.960129 4.302276 0.000000 40 H 4.753685 4.298182 4.959722 2.479203 0.000000 41 H 8.257327 8.866683 10.172209 7.450025 5.536414 42 H 11.070710 12.231014 13.937789 11.671727 9.566017 43 H 9.655808 11.097095 13.091943 11.581364 9.260943 44 H 5.955770 7.009166 8.973076 8.261359 6.070391 45 H 4.829070 5.474640 7.277613 6.600967 4.538245 46 H 5.804390 6.861036 8.438292 6.353446 4.009293 47 H 5.388497 6.968867 8.867521 7.527537 5.133056 48 H 6.710699 8.105464 9.918238 8.070895 5.680723 41 42 43 44 45 41 H 0.000000 42 H 4.287021 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484780 5.966500 4.506687 0.000000 45 H 4.552396 7.169197 6.066695 1.778073 0.000000 46 H 3.522730 6.479677 6.126823 4.755431 4.377609 47 H 4.896005 6.910721 6.020195 4.915412 4.848544 48 H 3.518287 5.183664 4.622088 4.442297 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923724021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000057 -0.000014 0.000022 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 4.44D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2586 452. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 5 cycles NFock= 5 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 0.000000011 -0.000002965 -0.000001270 2 9 -0.000000945 -0.000001356 -0.000000234 3 9 0.000001057 0.000002887 0.000000919 4 8 0.000000172 0.000000860 0.000000170 5 7 -0.000001434 0.000000550 0.000000699 6 7 -0.000002334 0.000001422 0.000000896 7 7 -0.000002843 0.000002259 0.000001436 8 7 0.000000654 -0.000000950 -0.000000301 9 7 0.000001317 0.000001289 0.000000190 10 6 -0.000002804 0.000002121 0.000002012 11 6 -0.000002485 0.000001481 0.000001423 12 6 -0.000001792 -0.000000284 0.000000490 13 6 0.000000329 0.000000193 -0.000000247 14 6 0.000000161 -0.000001434 -0.000000697 15 6 0.000002235 -0.000000842 -0.000000891 16 6 0.000000487 -0.000001414 -0.000000932 17 6 0.000000289 -0.000002700 -0.000001256 18 6 0.000000489 -0.000001539 -0.000000739 19 6 0.000001369 0.000000554 0.000000214 20 6 0.000000701 -0.000000978 -0.000000535 21 6 0.000000182 -0.000001439 -0.000000866 22 6 0.000000451 -0.000000897 -0.000000369 23 6 0.000000724 0.000000365 -0.000000390 24 6 0.000001610 0.000000566 -0.000000024 25 6 0.000000789 0.000000367 -0.000000213 26 6 -0.000000219 0.000000431 0.000000510 27 6 0.000000489 0.000001611 0.000000284 28 6 0.000000620 0.000001779 0.000000710 29 6 -0.000000094 0.000001166 0.000000634 30 6 -0.000000435 0.000000131 -0.000000050 31 6 -0.000000368 -0.000000326 0.000000258 32 1 -0.000002804 0.000002959 0.000001950 33 1 -0.000002680 0.000000627 0.000001065 34 1 0.000000547 0.000000577 0.000000155 35 1 0.000000089 -0.000001741 -0.000000778 36 1 0.000000046 -0.000003256 -0.000001393 37 1 -0.000000256 -0.000002267 -0.000000913 38 1 0.000000095 -0.000001282 -0.000000572 39 1 0.000001780 0.000001584 0.000000171 40 1 0.000001469 0.000000567 -0.000000186 41 1 0.000000927 0.000001987 0.000000565 42 1 0.000000115 0.000001527 0.000000566 43 1 -0.000000727 -0.000000466 0.000000006 44 1 -0.000001763 -0.000000818 0.000000075 45 1 -0.000001427 -0.000000552 0.000000183 46 1 0.000002130 -0.000000211 -0.000000731 47 1 0.000002168 -0.000001637 -0.000001287 48 1 0.000001909 -0.000000505 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000087 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 75 98 DE= -2.64D-11 DEPred=-7.85D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00236 0.00298 0.00380 0.00608 Eigenvalues --- 0.00731 0.00972 0.01144 0.01376 0.01651 Eigenvalues --- 0.01747 0.01823 0.01932 0.02095 0.02112 Eigenvalues --- 0.02150 0.02158 0.02190 0.02198 0.02206 Eigenvalues --- 0.02213 0.02215 0.02231 0.02235 0.02249 Eigenvalues --- 0.02255 0.02270 0.02283 0.02294 0.02424 Eigenvalues --- 0.02492 0.02847 0.03178 0.03759 0.04489 Eigenvalues --- 0.04870 0.04947 0.05235 0.05451 0.05580 Eigenvalues --- 0.05661 0.05967 0.06755 0.07047 0.07575 Eigenvalues --- 0.07910 0.08508 0.08839 0.09397 0.12782 Eigenvalues --- 0.14221 0.15423 0.15571 0.15969 0.15984 Eigenvalues --- 0.15992 0.15997 0.16003 0.16005 0.16010 Eigenvalues --- 0.16013 0.16038 0.16245 0.17385 0.18023 Eigenvalues --- 0.19000 0.20040 0.21590 0.21978 0.21997 Eigenvalues --- 0.22898 0.23016 0.23293 0.23642 0.24068 Eigenvalues --- 0.24573 0.24718 0.24804 0.24886 0.24953 Eigenvalues --- 0.25106 0.25356 0.25904 0.26624 0.27412 Eigenvalues --- 0.28357 0.29370 0.30272 0.30728 0.31187 Eigenvalues --- 0.33266 0.34107 0.34415 0.34589 0.34609 Eigenvalues --- 0.34714 0.34835 0.35074 0.35389 0.35481 Eigenvalues --- 0.35492 0.35517 0.35544 0.35576 0.35601 Eigenvalues --- 0.35799 0.35993 0.36142 0.36532 0.37748 Eigenvalues --- 0.38627 0.39513 0.40288 0.42449 0.42717 Eigenvalues --- 0.43061 0.43928 0.45726 0.45851 0.46368 Eigenvalues --- 0.46882 0.46983 0.47251 0.47501 0.48038 Eigenvalues --- 0.48356 0.49575 0.50502 0.50736 0.52534 Eigenvalues --- 0.52965 0.53762 0.54649 0.56499 0.60094 Eigenvalues --- 0.64634 0.68205 1.30373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.61436915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80316 0.19684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92418 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 -0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.346581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947473 6.664922 2 9 0 -2.011505 10.803141 2.889734 3 9 0 2.350433 9.529457 -0.057389 4 8 0 1.107023 8.410680 4.442218 5 7 0 1.134172 11.170700 5.057502 6 7 0 2.182719 10.901426 5.860911 7 7 0 2.701745 12.555604 4.412702 8 7 0 -0.483064 7.355953 6.490671 9 7 0 3.712690 4.224986 12.039363 10 6 0 3.095490 11.756034 5.439312 11 6 0 1.462219 12.152983 4.199059 12 6 0 -0.086748 10.392947 5.137921 13 6 0 -0.044994 9.172813 4.182698 14 6 0 -1.330247 8.307959 4.366117 15 6 0 -1.303581 7.079378 3.446962 16 6 0 -1.463251 7.860841 5.798748 17 6 0 -2.194705 7.255942 8.035822 18 6 0 -0.876002 7.013149 7.769671 19 6 0 2.938083 4.698282 11.320497 20 6 0 0.107474 6.424448 8.696820 21 6 0 -0.143000 6.372004 10.074297 22 6 0 0.779595 5.803808 10.938402 23 6 0 1.975769 5.285764 10.427671 24 6 0 2.242415 5.340256 9.055335 25 6 0 1.310185 5.907541 8.199283 26 6 0 0.061079 9.664469 2.744107 27 6 0 1.175292 9.353170 1.965816 28 6 0 1.265839 9.842489 0.671814 29 6 0 0.286641 10.641010 0.103423 30 6 0 -0.829849 10.957613 0.870881 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075914 11.808808 5.890950 33 1 0 0.774567 12.537126 3.457949 34 1 0 0.973774 7.975262 5.303789 35 1 0 -2.195501 8.928251 4.118769 36 1 0 -2.751221 7.051434 8.938376 37 1 0 -1.057101 6.792547 10.479343 38 1 0 0.584383 5.766340 12.004035 39 1 0 3.171413 4.937511 8.667884 40 1 0 1.505832 5.947238 7.134020 41 1 0 1.965606 8.736363 2.373618 42 1 0 0.400005 11.002636 -0.911415 43 1 0 -1.629124 11.578424 0.483679 44 1 0 -0.935015 11.038173 4.903694 45 1 0 -0.171302 10.052922 6.171593 46 1 0 -0.415651 6.478944 3.655551 47 1 0 -2.191447 6.465195 3.611196 48 1 0 -1.283125 7.386013 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828285 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800437 0.000000 5 N 5.455298 3.837916 5.507730 2.827901 0.000000 6 N 5.987595 5.140921 6.077558 3.061638 1.348119 7 N 7.641816 5.254074 5.409501 4.441217 2.188838 8 N 2.555509 5.214018 7.458547 2.799462 4.384258 9 N 9.343829 12.639393 13.278727 9.056829 10.180279 10 C 7.260390 5.787033 5.977163 4.017411 2.082106 11 C 6.584062 3.950085 5.078304 3.766978 1.345147 12 C 4.072497 2.987858 5.803165 2.416294 1.449831 13 C 4.022187 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723267 3.831197 5.624517 2.928124 5.027464 16 C 1.734123 4.173736 7.184901 2.957838 4.272144 17 C 1.716959 6.252872 9.556528 5.014860 5.939456 18 C 2.539534 6.282292 8.832019 4.117939 5.355547 19 C 8.188716 11.525862 12.375051 8.027789 9.185390 20 C 3.984518 7.575307 9.555528 4.800609 6.068413 21 C 4.696665 8.645474 10.901274 6.118747 7.058815 22 C 6.071687 9.877481 11.715606 7.007381 7.969582 23 C 6.755367 10.156786 11.317499 6.807750 8.011209 24 C 6.293536 9.271116 10.030096 5.656630 7.155763 25 C 4.977568 7.949329 9.075959 4.519127 6.132096 26 C 5.240827 2.369259 3.620463 2.355752 2.961766 27 C 6.417438 3.621010 2.346358 2.650569 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801855 3.615423 2.349607 4.946973 5.053888 30 C 6.868947 2.344342 3.607701 4.795079 4.629317 31 C 5.549086 1.353477 4.062833 3.679102 3.618572 32 H 8.065733 6.861147 6.599656 4.739241 3.123406 33 H 6.731971 3.330431 4.887436 4.255217 2.134246 34 H 4.165585 4.768276 5.749169 0.974499 3.208926 35 H 2.834425 2.249355 6.202199 3.358447 4.122684 36 H 2.452826 7.156016 10.634438 6.078572 6.864824 37 H 4.417730 8.637009 11.407222 6.614278 7.305221 38 H 6.771101 10.732124 12.757662 8.027874 8.818372 39 H 7.120636 9.729094 9.893957 5.846440 7.485843 40 H 4.918533 7.346116 8.078491 3.670612 5.633348 41 H 6.582505 4.511691 2.585901 2.263259 3.717595 42 H 8.834313 4.505986 2.589167 5.989950 6.016247 43 H 7.291841 2.556634 4.508647 5.761175 5.359282 44 H 4.094790 2.295671 6.138627 3.359554 2.079124 45 H 3.531315 3.836636 6.740429 2.705885 2.048143 46 H 4.207395 4.672462 5.544617 2.582438 5.136145 47 H 3.481060 4.401212 6.593701 3.918598 5.940818 48 H 4.619231 3.528219 4.881589 3.307317 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480332 6.441842 0.000000 9 N 9.224366 11.339628 7.628584 0.000000 10 C 1.319565 1.359512 5.768199 10.032861 0.000000 11 C 2.201651 1.320671 5.661017 11.374890 2.088868 12 C 2.435518 3.602599 3.348183 10.005467 3.474979 13 C 3.281343 4.363571 2.969785 10.016405 4.256143 14 C 4.615345 5.856758 2.477451 10.048910 5.712102 15 C 5.708721 6.853054 3.164476 10.350840 6.722529 16 C 4.747854 6.427217 1.301705 8.885668 6.006983 17 C 6.097674 8.073948 2.308074 7.753215 7.414773 18 C 5.302625 7.401913 1.381215 6.860045 6.610467 19 C 8.297990 10.464750 6.488041 1.157927 9.188307 20 C 5.691427 7.916753 2.466481 5.385890 6.925706 21 C 6.608877 8.853425 3.731779 4.830892 7.807604 22 C 7.330442 9.584684 4.877066 3.508253 8.428070 23 C 7.241117 9.463480 5.082471 2.596092 8.246326 24 C 6.413620 8.592222 4.250738 3.508555 7.413877 25 C 5.582847 7.776334 2.869320 4.832105 6.708922 26 C 3.968108 4.256288 4.434194 11.372072 4.565788 27 C 4.310890 4.309628 5.216640 11.585034 4.639622 28 C 5.374825 4.839118 6.565106 12.913737 5.453285 29 C 6.067256 5.297951 7.223640 13.977477 6.132261 30 C 5.829161 5.250736 6.683880 13.809341 6.075880 31 C 4.846879 4.747705 5.348167 12.568949 5.340554 32 H 2.099626 2.152036 6.400926 9.769814 1.080737 33 H 3.229959 2.150793 6.133807 12.303045 3.150014 34 H 3.214711 4.975887 1.978538 8.181332 4.337543 35 H 5.108551 6.101403 3.321216 10.943639 6.142865 36 H 6.974023 8.972873 3.350899 7.706301 8.280142 37 H 6.979200 9.173106 4.068962 5.637104 8.202569 38 H 8.164665 10.402195 5.836394 3.487595 9.234592 39 H 6.665200 8.738564 4.893294 3.488201 7.544647 40 H 5.159744 7.246121 2.520731 5.647899 6.256289 41 H 4.110456 4.391624 4.985143 10.808860 4.448992 42 H 7.003764 6.004660 8.298734 14.987765 6.940099 43 H 6.625941 5.928620 7.431464 14.701764 6.849220 44 H 3.264236 3.971108 4.035034 10.905891 4.128824 45 H 2.521487 4.196608 2.733614 9.136791 3.756163 46 H 5.583322 6.871480 2.968433 9.613107 6.584648 47 H 6.623797 7.853587 3.464592 10.531447 7.699785 48 H 6.029634 6.830791 4.169471 11.308886 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216291 4.762574 4.810636 3.914174 4.677918 18 C 6.680901 4.355693 4.268617 3.669748 4.344309 19 C 10.414683 8.933256 8.936909 8.922545 9.254938 20 C 7.408191 5.334085 5.287159 4.936562 5.475492 21 C 8.397313 6.367021 6.524191 6.143353 6.765271 22 C 9.284220 7.446900 7.594055 7.342829 7.879618 23 C 9.285367 7.636671 7.628389 7.536965 7.918427 24 C 8.402701 6.804471 6.607823 6.599995 6.859481 25 C 7.418252 5.607337 5.350838 5.237084 5.548831 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592862 3.568772 2.536965 3.623760 3.675423 28 C 4.221186 4.698788 3.806975 4.768891 4.683818 29 C 4.521315 5.054416 4.348111 5.121329 5.137439 30 C 4.214173 4.367914 3.843129 4.414492 4.679885 31 C 3.558519 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181552 6.618733 7.568325 33 H 1.081515 2.856864 3.537732 4.810495 5.840020 34 H 4.348834 2.645264 1.931026 2.509667 3.071931 35 H 4.876912 2.762399 2.165313 1.092981 2.159902 36 H 8.138796 5.719142 5.868593 4.950109 5.679091 37 H 8.632683 6.514235 6.807185 6.304175 7.042543 38 H 10.123115 8.306590 8.554150 8.274263 8.860698 39 H 8.657643 7.268978 6.957007 7.080258 7.202166 40 H 6.864923 5.126895 4.638932 4.612768 4.771681 41 H 3.906268 3.820707 2.739666 3.875078 3.819065 42 H 5.344955 6.099436 5.431047 6.173119 6.106522 43 H 4.867296 5.044427 4.688195 5.085135 5.397077 44 H 2.736064 1.091209 2.188959 2.810563 4.234379 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001377 4.198216 2.769873 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722141 1.400446 26 C 3.861021 6.236330 5.758811 10.319623 6.777512 27 C 4.886750 7.252601 6.585456 10.596484 7.417821 28 C 6.136800 8.537810 7.935504 11.943773 8.799178 29 C 6.574814 8.974337 8.560635 12.967996 9.573817 30 C 5.854491 8.179338 7.946963 12.750333 9.092495 31 C 4.506586 6.813973 6.585663 11.490561 7.752112 32 H 6.802741 8.040505 7.144886 9.018548 7.253464 33 H 5.688129 7.593708 7.199280 11.311407 8.078094 34 H 2.489412 4.245078 3.229227 7.127264 3.829903 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818110 2.734899 2.724663 4.588571 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776279 4.027397 2.685768 4.597589 2.150692 41 H 4.924948 7.180557 6.337317 9.863998 6.984303 42 H 7.639953 10.041080 9.638747 13.993084 10.647232 43 H 6.488289 8.720011 8.631025 13.624696 9.850630 44 H 3.342991 5.069745 4.941469 9.816846 6.063088 45 H 2.571647 3.923341 3.505805 8.053052 4.429482 46 H 2.756882 4.791193 4.174120 8.553928 5.068631 47 H 2.695084 4.494731 4.395858 9.426950 5.581243 48 H 3.437676 5.711745 5.399179 10.229338 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086662 9.048549 7.955416 6.740453 27 C 8.739148 9.657218 9.422714 8.216052 7.123669 28 C 10.121056 11.043107 10.790945 9.565941 8.494031 29 C 10.854830 11.875955 11.752528 10.585829 9.433786 30 C 10.305456 11.423965 11.461832 10.391284 9.153602 31 C 8.942494 10.082151 10.175682 9.154089 7.887111 32 H 8.053475 8.508966 8.218427 7.430829 6.913943 33 H 9.089924 10.064530 10.129272 9.234730 8.168141 34 H 5.155131 6.041671 5.872952 4.756764 3.573868 35 H 6.798196 8.069742 8.394608 7.545760 6.169693 36 H 2.924851 4.245389 5.261181 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326877 9.130281 8.762106 7.500368 6.509238 42 H 11.934131 12.945658 12.796114 11.610045 10.478227 43 H 11.013415 12.183979 12.307550 11.286135 10.016436 44 H 7.009675 8.170444 8.489829 7.732945 6.498093 45 H 5.364797 6.456132 6.741655 6.029197 4.846701 46 H 6.425424 7.411096 7.280397 6.125324 4.893926 47 H 6.780597 7.934260 8.075957 7.110785 5.798529 48 H 7.825695 8.926543 8.915961 7.805392 6.523561 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463556 6.245183 7.015541 7.070511 33 H 3.044798 3.539013 3.907041 3.884092 3.429567 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742967 4.022190 4.969729 5.021711 4.065968 36 H 7.287383 8.326589 9.605353 10.008499 9.167027 37 H 8.326592 9.166271 10.530234 11.147916 10.474825 38 H 10.060592 10.676159 12.062280 12.863733 12.365131 39 H 8.192035 8.270446 9.572208 10.686525 10.632261 40 H 5.930974 6.198384 7.549217 8.540914 8.353811 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969184 4.034988 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347472 3.694250 4.800368 5.516668 5.290030 47 H 4.007627 4.731026 5.656757 5.990227 5.435540 48 H 2.667862 3.178205 3.938773 4.281107 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966296 4.925181 0.000000 35 H 2.796648 7.125229 4.720378 3.515219 0.000000 36 H 7.805756 8.861669 8.518162 5.285762 5.201911 37 H 9.093300 8.518454 9.255008 5.684157 6.805446 38 H 11.009711 9.277500 10.904829 7.065711 8.938840 39 H 9.467725 7.466204 9.520632 5.037329 8.088524 40 H 7.143606 6.519857 7.581218 2.783112 5.628325 41 H 3.371841 5.124933 4.127971 3.185735 4.516325 42 H 3.388286 7.773956 4.646106 6.937072 6.028472 43 H 2.134547 7.863785 3.942477 6.556776 4.534102 44 H 2.799664 5.165071 2.694385 3.631112 2.580059 45 H 4.099122 4.604426 3.798658 2.526055 3.094569 46 H 4.288515 7.319741 6.177154 2.624149 3.062930 47 H 4.442091 8.545834 6.759369 3.894072 2.514814 48 H 3.111742 7.776605 5.647112 3.725564 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866678 10.172205 7.450036 5.536428 42 H 11.070710 12.231001 13.937778 11.671736 9.566030 43 H 9.655809 11.097078 13.091926 11.581369 9.260952 44 H 5.955783 7.009144 8.973050 8.261353 6.070396 45 H 4.829078 5.474614 7.277584 6.600958 4.538246 46 H 5.804384 6.861046 8.438309 6.353466 4.009309 47 H 5.388495 6.968885 8.867547 7.527562 5.133073 48 H 6.710696 8.105470 9.918249 8.070912 5.680736 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966493 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778073 0.000000 46 H 3.522738 6.479681 6.126825 4.755436 4.377613 47 H 4.896008 6.910717 6.020190 4.915415 4.848547 48 H 3.518285 5.183661 4.622086 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927474812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000036 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000175 -0.000002951 -0.000001222 2 9 -0.000001021 -0.000001308 -0.000000257 3 9 0.000001021 0.000002905 0.000000917 4 8 0.000000403 0.000000857 0.000000276 5 7 -0.000002057 0.000000773 0.000000808 6 7 -0.000002006 0.000001380 0.000001254 7 7 -0.000003015 0.000002082 0.000001677 8 7 0.000000606 -0.000000959 -0.000000639 9 7 0.000001260 0.000001214 0.000000121 10 6 -0.000002619 0.000002291 0.000001658 11 6 -0.000002427 0.000001294 0.000001207 12 6 -0.000001441 -0.000000331 0.000000290 13 6 -0.000000064 0.000000013 0.000000022 14 6 0.000000567 -0.000001137 -0.000000576 15 6 0.000001868 -0.000000873 -0.000000867 16 6 0.000000304 -0.000001469 -0.000000810 17 6 0.000000127 -0.000002606 -0.000001118 18 6 0.000000420 -0.000001522 -0.000000647 19 6 0.000001126 0.000000825 -0.000000003 20 6 0.000000636 -0.000000915 -0.000000569 21 6 0.000000224 -0.000001451 -0.000000637 22 6 0.000000396 -0.000000917 -0.000000512 23 6 0.000000962 0.000000181 -0.000000175 24 6 0.000001366 0.000000745 -0.000000035 25 6 0.000001218 0.000000167 -0.000000260 26 6 -0.000000020 0.000000402 0.000000159 27 6 0.000000499 0.000001484 0.000000469 28 6 0.000000540 0.000001843 0.000000602 29 6 0.000000082 0.000001189 0.000000464 30 6 -0.000000443 0.000000095 0.000000164 31 6 -0.000000433 -0.000000293 0.000000008 32 1 -0.000002824 0.000002937 0.000002005 33 1 -0.000002570 0.000000793 0.000001073 34 1 0.000000516 0.000000570 0.000000071 35 1 0.000000121 -0.000001768 -0.000000760 36 1 0.000000035 -0.000003301 -0.000001373 37 1 -0.000000291 -0.000002286 -0.000000862 38 1 0.000000038 -0.000001312 -0.000000559 39 1 0.000001837 0.000001581 0.000000136 40 1 0.000001536 0.000000586 -0.000000209 41 1 0.000000859 0.000002044 0.000000599 42 1 0.000000124 0.000001501 0.000000588 43 1 -0.000000820 -0.000000462 0.000000037 44 1 -0.000001851 -0.000000898 0.000000144 45 1 -0.000001461 -0.000000554 0.000000191 46 1 0.000002252 -0.000000191 -0.000000727 47 1 0.000002288 -0.000001629 -0.000001318 48 1 0.000001958 -0.000000619 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 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 0.000000131 RMS 0.000000032 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 99 DE= -1.36D-11 DEPred=-1.35D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00194 0.00280 0.00402 0.00638 Eigenvalues --- 0.00728 0.00898 0.01022 0.01344 0.01646 Eigenvalues --- 0.01745 0.01821 0.01930 0.02093 0.02109 Eigenvalues --- 0.02151 0.02158 0.02189 0.02196 0.02206 Eigenvalues --- 0.02211 0.02214 0.02228 0.02234 0.02248 Eigenvalues --- 0.02250 0.02269 0.02272 0.02287 0.02421 Eigenvalues --- 0.02493 0.02822 0.03137 0.03753 0.04490 Eigenvalues --- 0.04852 0.04963 0.05234 0.05476 0.05584 Eigenvalues --- 0.05660 0.05954 0.06739 0.07004 0.07884 Eigenvalues --- 0.07963 0.08530 0.08846 0.09438 0.12909 Eigenvalues --- 0.14423 0.15357 0.15551 0.15969 0.15978 Eigenvalues --- 0.15987 0.15997 0.16003 0.16004 0.16012 Eigenvalues --- 0.16023 0.16034 0.16224 0.17453 0.17980 Eigenvalues --- 0.18981 0.20112 0.21441 0.21999 0.22006 Eigenvalues --- 0.22894 0.23010 0.23368 0.23604 0.24134 Eigenvalues --- 0.24541 0.24645 0.24783 0.24849 0.25019 Eigenvalues --- 0.25088 0.25314 0.25906 0.26606 0.27477 Eigenvalues --- 0.28205 0.29396 0.30212 0.30679 0.31130 Eigenvalues --- 0.33328 0.34134 0.34379 0.34591 0.34604 Eigenvalues --- 0.34700 0.34810 0.35042 0.35378 0.35489 Eigenvalues --- 0.35496 0.35517 0.35547 0.35579 0.35606 Eigenvalues --- 0.35797 0.35997 0.36157 0.36531 0.37910 Eigenvalues --- 0.38774 0.39625 0.40306 0.42464 0.42708 Eigenvalues --- 0.43080 0.43885 0.45804 0.45853 0.46310 Eigenvalues --- 0.46834 0.47010 0.47280 0.47472 0.48081 Eigenvalues --- 0.48357 0.49426 0.50537 0.50579 0.52723 Eigenvalues --- 0.52973 0.53767 0.54595 0.56475 0.60081 Eigenvalues --- 0.64684 0.68075 1.30490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.17789438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36827166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 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0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.098643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947515 6.664942 2 9 0 -2.011508 10.803134 2.889719 3 9 0 2.350439 9.529437 -0.057384 4 8 0 1.107026 8.410697 4.442231 5 7 0 1.134165 11.170720 5.057496 6 7 0 2.182710 10.901457 5.860911 7 7 0 2.701739 12.555617 4.412682 8 7 0 -0.483064 7.355959 6.490677 9 7 0 3.712678 4.224930 12.039344 10 6 0 3.095483 11.756059 5.439302 11 6 0 1.462214 12.152992 4.199040 12 6 0 -0.086752 10.392964 5.137918 13 6 0 -0.044993 9.172823 4.182703 14 6 0 -1.330244 8.307966 4.366125 15 6 0 -1.303573 7.079379 3.446978 16 6 0 -1.463248 7.860857 5.798758 17 6 0 -2.194696 7.255977 8.035839 18 6 0 -0.875998 7.013164 7.769681 19 6 0 2.938074 4.698240 11.320484 20 6 0 0.107476 6.424450 8.696824 21 6 0 -0.143012 6.371967 10.074297 22 6 0 0.779580 5.803757 10.938397 23 6 0 1.975765 5.285738 10.427664 24 6 0 2.242423 5.340268 9.055332 25 6 0 1.310197 5.907566 8.199285 26 6 0 0.061081 9.664468 2.744108 27 6 0 1.175295 9.353166 1.965821 28 6 0 1.265843 9.842472 0.671814 29 6 0 0.286643 10.640985 0.103415 30 6 0 -0.829849 10.957592 0.870868 31 6 0 -0.920229 10.467493 2.162840 32 1 0 4.075904 11.808839 5.890943 33 1 0 0.774564 12.537125 3.457924 34 1 0 0.973774 7.975277 5.303799 35 1 0 -2.195500 8.928253 4.118772 36 1 0 -2.751210 7.051481 8.938398 37 1 0 -1.057121 6.792488 10.479347 38 1 0 0.584358 5.766258 12.004027 39 1 0 3.171430 4.937543 8.667880 40 1 0 1.505854 5.947293 7.134026 41 1 0 1.965611 8.736365 2.373631 42 1 0 0.400008 11.002602 -0.911427 43 1 0 -1.629125 11.578397 0.483659 44 1 0 -0.935023 11.038184 4.903689 45 1 0 -0.171306 10.052943 6.171592 46 1 0 -0.415640 6.478951 3.655570 47 1 0 -2.191436 6.465193 3.611216 48 1 0 -1.283119 7.386007 2.398804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660524 4.226027 4.800436 0.000000 5 N 5.455280 3.837920 5.507733 2.827899 0.000000 6 N 5.987576 5.140926 6.077565 3.061640 1.348120 7 N 7.641799 5.254076 5.409498 4.441210 2.188839 8 N 2.555509 5.214025 7.458542 2.799463 4.384272 9 N 9.343829 12.639411 13.278717 9.056832 10.180321 10 C 7.260371 5.787037 5.977164 4.017407 2.082106 11 C 6.584045 3.950087 5.078300 3.766972 1.345147 12 C 4.072481 2.987863 5.803167 2.416293 1.449831 13 C 4.022180 2.863023 4.882991 1.405468 2.479368 14 C 2.842628 2.978214 5.882759 2.440621 3.840138 15 C 3.723279 3.831196 5.624513 2.928126 5.027465 16 C 1.734123 4.173738 7.184899 2.957837 4.272144 17 C 1.716959 6.252874 9.556523 5.014855 5.939449 18 C 2.539534 6.282299 8.832014 4.117937 5.355555 19 C 8.188717 11.525879 12.375041 8.027791 9.185428 20 C 3.984518 7.575318 9.555521 4.800609 6.068433 21 C 4.696664 8.645501 10.901279 6.118757 7.058860 22 C 6.071686 9.877508 11.715608 7.007391 7.969631 23 C 6.755368 10.156802 11.317490 6.807752 8.011243 24 C 6.293538 9.271118 10.030074 5.656621 7.155774 25 C 4.977571 7.949327 9.075937 4.519115 6.132097 26 C 5.240823 2.369259 3.620463 2.355751 2.961767 27 C 6.417435 3.621010 2.346358 2.650568 3.586592 28 C 7.575748 4.072224 1.343901 4.036241 4.584297 29 C 7.801853 3.615423 2.349607 4.946972 5.053892 30 C 6.868944 2.344341 3.607701 4.795079 4.629322 31 C 5.549083 1.353477 4.062833 3.679102 3.618576 32 H 8.065714 6.861150 6.599659 4.739238 3.123406 33 H 6.731956 3.330432 4.887429 4.255209 2.134246 34 H 4.165578 4.768278 5.749166 0.974498 3.208932 35 H 2.834424 2.249356 6.202198 3.358447 4.122684 36 H 2.452825 7.156016 10.634433 6.078566 6.864813 37 H 4.417728 8.637047 11.407237 6.614295 7.305280 38 H 6.771099 10.732159 12.757671 8.027889 8.818434 39 H 7.120639 9.729088 9.893924 5.846424 7.485841 40 H 4.918537 7.346099 8.078456 3.670584 5.633322 41 H 6.582500 4.511692 2.585902 2.263257 3.717596 42 H 8.834312 4.505986 2.589167 5.989949 6.016251 43 H 7.291839 2.556633 4.508647 5.761175 5.359287 44 H 4.094770 2.295679 6.138633 3.359553 2.079124 45 H 3.531295 3.836642 6.740430 2.705882 2.048142 46 H 4.207408 4.672461 5.544609 2.582439 5.136145 47 H 3.481078 4.401212 6.593697 3.918599 5.940818 48 H 4.619241 3.528216 4.881587 3.307321 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480348 6.441853 0.000000 9 N 9.224416 11.339679 7.628584 0.000000 10 C 1.319565 1.359512 5.768212 10.032916 0.000000 11 C 2.201651 1.320671 5.661028 11.374934 2.088868 12 C 2.435517 3.602599 3.348197 10.005498 3.474979 13 C 3.281345 4.363568 2.969789 10.016414 4.256142 14 C 4.615347 5.856756 2.477449 10.048907 5.712102 15 C 5.708724 6.853050 3.164465 10.350817 6.722528 16 C 4.747855 6.427215 1.301705 8.885668 6.006982 17 C 6.097666 8.073941 2.308074 7.753216 7.414765 18 C 5.302633 7.401920 1.381215 6.860045 6.610475 19 C 8.298036 10.464795 6.488041 1.157927 9.188356 20 C 5.691449 7.916772 2.466481 5.385890 6.925727 21 C 6.608925 8.853475 3.731784 4.830892 7.807655 22 C 7.330496 9.584740 4.877070 3.508253 8.428128 23 C 7.241157 9.463518 5.082471 2.596092 8.246368 24 C 6.413635 8.592230 4.250734 3.508555 7.413889 25 C 5.582851 7.776331 2.869314 4.832105 6.708921 26 C 3.968112 4.256284 4.434196 11.372078 4.565787 27 C 4.310895 4.309623 5.216638 11.585033 4.639621 28 C 5.374832 4.839116 6.565104 12.913734 5.453286 29 C 6.067263 5.297951 7.223640 13.977478 6.132264 30 C 5.829167 5.250737 6.683882 13.809350 6.075883 31 C 4.846884 4.747705 5.348171 12.568960 5.340556 32 H 2.099626 2.152036 6.400939 9.769875 1.080737 33 H 3.229959 2.150793 6.133817 12.303084 3.150014 34 H 3.214721 4.975889 1.978537 8.181336 4.337548 35 H 5.108552 6.101402 3.321217 10.943641 6.142864 36 H 6.974009 8.972862 3.350900 7.706303 8.280129 37 H 6.979261 9.173173 4.068971 5.637103 8.202634 38 H 8.164733 10.402269 5.836399 3.487596 9.234667 39 H 6.665202 8.738556 4.893288 3.488200 7.544644 40 H 5.159719 7.246088 2.520720 5.647898 6.256259 41 H 4.110460 4.391617 4.985138 10.808853 4.448989 42 H 7.003772 6.004661 8.298733 14.987764 6.940103 43 H 6.625947 5.928623 7.431467 14.701775 6.849225 44 H 3.264235 3.971111 4.035045 10.905922 4.128825 45 H 2.521485 4.196609 2.733630 9.136826 3.756163 46 H 5.583325 6.871473 2.968420 9.613079 6.584645 47 H 6.623800 7.853583 3.464577 10.531414 7.699784 48 H 6.029639 6.830788 4.169463 11.308865 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754994 2.547381 1.559965 0.000000 15 C 5.827241 3.914049 2.551043 1.534591 0.000000 16 C 5.435058 2.956859 2.518797 1.506663 2.483360 17 C 7.216286 4.762569 4.810632 3.914174 4.677920 18 C 6.680909 4.355701 4.268619 3.669747 4.344302 19 C 10.414722 8.933284 8.936918 8.922542 9.254917 20 C 7.408210 5.334102 5.287163 4.936560 5.475479 21 C 8.397360 6.367057 6.524208 6.143358 6.765257 22 C 9.284272 7.446939 7.594072 7.342831 7.879600 23 C 9.285401 7.636697 7.628396 7.536963 7.918408 24 C 8.402708 6.804478 6.607819 6.599988 6.859463 25 C 7.418249 5.607337 5.350829 5.237076 5.548816 26 C 3.205114 2.506569 1.523982 2.531170 3.006492 27 C 3.592856 3.568773 2.536965 3.623759 3.675421 28 C 4.221183 4.698791 3.806975 4.768890 4.683815 29 C 4.521314 5.054420 4.348111 5.121328 5.137435 30 C 4.214174 4.367919 3.843130 4.414491 4.679881 31 C 3.558519 3.090522 2.553831 3.112255 3.643526 32 H 3.132467 4.460881 5.181551 6.618732 7.568325 33 H 1.081515 2.856864 3.537726 4.810492 5.840014 34 H 4.348836 2.645268 1.931026 2.509664 3.071926 35 H 4.876911 2.762400 2.165313 1.092981 2.159902 36 H 8.138788 5.719133 5.868589 4.950108 5.679095 37 H 8.632746 6.514284 6.807211 6.304185 7.042532 38 H 10.123182 8.306638 8.554173 8.274268 8.860680 39 H 8.657635 7.268975 6.956995 7.080248 7.202147 40 H 6.864892 5.126873 4.638909 4.612754 4.771669 41 H 3.906260 3.820707 2.739665 3.875077 3.819063 42 H 5.344956 6.099440 5.431047 6.173118 6.106518 43 H 4.867299 5.044432 4.688196 5.085134 5.397074 44 H 2.736069 1.091208 2.188960 2.810563 4.234380 45 H 3.312032 1.091442 2.178589 2.765464 4.188990 46 H 6.001370 4.198217 2.769873 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788078 4.239791 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535416 1.474246 4.227963 0.000000 21 C 4.715936 3.024267 2.501931 3.721214 1.401047 22 C 5.973092 4.402283 3.774171 2.455046 2.421081 23 C 6.315443 5.195710 4.263968 1.438165 2.789798 24 C 5.539914 4.939365 3.765107 2.455003 2.421152 25 C 4.155703 3.758882 2.487238 3.722141 1.400447 26 C 3.861021 6.236328 5.758812 10.319628 6.777514 27 C 4.886748 7.252597 6.585453 10.596482 7.417818 28 C 6.136798 8.537808 7.935501 11.943770 8.799175 29 C 6.574813 8.974335 8.560634 12.967997 9.573816 30 C 5.854491 8.179338 7.946965 12.750340 9.092499 31 C 4.506587 6.813973 6.585667 11.490571 7.752117 32 H 6.802740 8.040495 7.144893 9.018602 7.253485 33 H 5.688127 7.593704 7.199288 11.311443 8.078111 34 H 2.489408 4.245072 3.229224 7.127267 3.829903 35 H 2.120821 4.259099 4.328717 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601517 2.936598 37 H 4.818118 2.734890 2.724664 4.588570 2.160816 38 H 6.861879 5.068423 4.649419 2.673551 3.405616 39 H 6.185294 5.879618 4.636446 2.673580 3.405810 40 H 3.776273 4.027405 2.685769 4.597588 2.150692 41 H 4.924946 7.180551 6.337312 9.863991 6.984296 42 H 7.639952 10.041079 9.638746 13.993083 10.647231 43 H 6.488289 8.720012 8.631029 13.624707 9.850636 44 H 3.342990 5.069738 4.941476 9.816875 6.063104 45 H 2.571646 3.923334 3.505815 8.053084 4.429501 46 H 2.756883 4.791197 4.174112 8.553901 5.068615 47 H 2.695084 4.494735 4.395847 9.426919 5.581224 48 H 3.437677 5.711747 5.399174 10.229317 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038277 9.086677 9.048554 7.955408 6.740442 27 C 8.739157 9.657225 9.422712 8.216038 7.123653 28 C 10.121066 11.043115 10.790941 9.565925 8.494014 29 C 10.854843 11.875967 11.752528 10.585816 9.433771 30 C 10.305475 11.423984 11.461838 10.391276 9.153592 31 C 8.942514 10.082171 10.175690 9.154084 7.887103 32 H 8.053526 8.509028 8.218472 7.430843 6.913943 33 H 9.089968 10.064579 10.129303 9.234735 8.168137 34 H 5.155140 6.041680 5.872954 4.756757 3.573856 35 H 6.798205 8.069750 8.394610 7.545756 6.169688 36 H 2.924843 4.245385 5.261184 5.279990 4.283673 37 H 1.084666 2.135834 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326880 9.130283 8.762099 7.500349 6.509218 42 H 11.934144 12.945670 12.796113 11.610030 10.478211 43 H 11.013437 12.184000 12.307559 11.286129 10.016427 44 H 7.009712 8.170483 8.489854 7.732952 6.498093 45 H 5.364839 6.456175 6.741684 6.029208 4.846704 46 H 6.425405 7.411073 7.280372 6.125302 4.893908 47 H 6.780572 7.934230 8.075929 7.110764 5.798513 48 H 7.825684 8.926527 8.915943 7.805374 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533507 5.463556 6.245186 7.015545 7.070515 33 H 3.044790 3.539004 3.907034 3.884088 3.429566 34 H 3.199749 3.616806 5.002700 5.884059 5.638983 35 H 2.742968 4.022190 4.969730 5.021711 4.065968 36 H 7.287380 8.326585 9.605350 10.008497 9.167026 37 H 8.326618 9.166290 10.530254 11.147941 10.474855 38 H 10.060614 10.676174 12.062296 12.863754 12.365158 39 H 8.192018 8.270421 9.572181 10.686501 10.632243 40 H 5.930948 6.198353 7.549186 8.540885 8.353786 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746472 3.990463 4.917550 4.969191 4.034997 45 H 3.457248 4.471189 5.688343 6.113778 5.417540 46 H 3.347469 3.694244 4.800361 5.516661 5.290025 47 H 4.007627 4.731024 5.656755 5.990224 5.435538 48 H 2.667863 3.178205 3.938772 4.281103 3.911043 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972026 4.165193 0.000000 34 H 4.434413 4.966302 4.925180 0.000000 35 H 2.796649 7.125228 4.720377 3.515217 0.000000 36 H 7.805755 8.861655 8.518155 5.285755 5.201911 37 H 9.093332 8.518520 9.255069 5.684172 6.805462 38 H 11.009739 9.277579 10.904893 7.065724 8.938851 39 H 9.467711 7.466202 9.520623 5.037316 8.088516 40 H 7.143583 6.519827 7.581187 2.783084 5.628313 41 H 3.371840 5.124932 4.127961 3.185731 4.516324 42 H 3.388286 7.773961 4.646103 6.937070 6.028473 43 H 2.134547 7.863790 3.942478 6.556776 4.534103 44 H 2.799671 5.165072 2.694392 3.631115 2.580059 45 H 4.099126 4.604425 3.798661 2.526058 3.094570 46 H 4.288511 7.319739 6.177146 2.624142 3.062930 47 H 4.442091 8.545833 6.759365 3.894065 2.514815 48 H 3.111740 7.776607 5.647106 3.725561 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304677 0.000000 38 H 4.709128 2.464194 0.000000 39 H 6.294408 4.960129 4.302277 0.000000 40 H 4.753691 4.298182 4.959721 2.479202 0.000000 41 H 8.257324 8.866690 10.172213 7.450008 5.536394 42 H 11.070708 12.231026 13.937798 11.671711 9.566000 43 H 9.655809 11.097111 13.091957 11.581353 9.260929 44 H 5.955772 7.009194 8.973100 8.261350 6.070376 45 H 4.829068 5.474668 7.277636 6.600958 4.538227 46 H 5.804390 6.861029 8.438285 6.353444 4.009296 47 H 5.388501 6.968860 8.867514 7.527542 5.133065 48 H 6.710699 8.105462 9.918234 8.070892 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484779 5.966501 4.506692 0.000000 45 H 4.552395 7.169198 6.066698 1.778073 0.000000 46 H 3.522733 6.479673 6.126820 4.755436 4.377612 47 H 4.896006 6.910714 6.020188 4.915416 4.848547 48 H 3.518287 5.183657 4.622081 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923977518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000056 0.000004 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 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2581 2509. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2395 70. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000072 -0.000003036 -0.000001356 2 9 -0.000000761 -0.000001384 -0.000000200 3 9 0.000001230 0.000002865 0.000000750 4 8 0.000000527 0.000000598 0.000000249 5 7 -0.000001652 0.000000904 0.000000911 6 7 -0.000001969 0.000001058 0.000000738 7 7 -0.000002559 0.000001897 0.000001471 8 7 0.000000460 -0.000000881 -0.000000315 9 7 0.000001213 0.000001346 0.000000094 10 6 -0.000002967 0.000002623 0.000002115 11 6 -0.000002895 0.000001213 0.000001518 12 6 -0.000001598 -0.000000607 0.000000228 13 6 -0.000000323 0.000000414 -0.000000170 14 6 0.000000656 -0.000001119 -0.000000642 15 6 0.000001952 -0.000000701 -0.000000731 16 6 0.000000554 -0.000001612 -0.000000762 17 6 0.000000153 -0.000002688 -0.000001151 18 6 0.000000548 -0.000001524 -0.000000776 19 6 0.000001341 0.000000602 0.000000186 20 6 0.000000701 -0.000000973 -0.000000517 21 6 0.000000201 -0.000001400 -0.000000902 22 6 0.000000590 -0.000000959 -0.000000504 23 6 0.000000787 0.000000311 -0.000000302 24 6 0.000001382 0.000000662 0.000000086 25 6 0.000000924 0.000000239 -0.000000223 26 6 -0.000000227 0.000000430 0.000000179 27 6 0.000000686 0.000001470 0.000000312 28 6 0.000000219 0.000001863 0.000001026 29 6 0.000000215 0.000001200 0.000000254 30 6 -0.000000356 0.000000078 0.000000188 31 6 -0.000000658 -0.000000277 0.000000327 32 1 -0.000002798 0.000002970 0.000001950 33 1 -0.000002595 0.000000833 0.000000967 34 1 0.000000488 0.000000546 0.000000128 35 1 0.000000080 -0.000001641 -0.000000821 36 1 0.000000071 -0.000003276 -0.000001368 37 1 -0.000000280 -0.000002239 -0.000000877 38 1 0.000000099 -0.000001275 -0.000000532 39 1 0.000001797 0.000001568 0.000000165 40 1 0.000001493 0.000000565 -0.000000217 41 1 0.000000841 0.000002054 0.000000537 42 1 0.000000095 0.000001515 0.000000607 43 1 -0.000000808 -0.000000453 0.000000035 44 1 -0.000001952 -0.000000798 -0.000000045 45 1 -0.000001425 -0.000000524 0.000000225 46 1 0.000002267 -0.000000207 -0.000000725 47 1 0.000002224 -0.000001647 -0.000001309 48 1 0.000001955 -0.000000603 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 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 0.000000447 RMS 0.000000098 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 75 100 DE= -3.09D-11 DEPred=-1.10D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00220 0.00277 0.00390 0.00572 Eigenvalues --- 0.00726 0.00935 0.01076 0.01370 0.01645 Eigenvalues --- 0.01752 0.01823 0.01935 0.02091 0.02110 Eigenvalues --- 0.02150 0.02158 0.02179 0.02193 0.02205 Eigenvalues --- 0.02209 0.02215 0.02230 0.02235 0.02245 Eigenvalues --- 0.02251 0.02270 0.02277 0.02294 0.02420 Eigenvalues --- 0.02492 0.02868 0.03260 0.03739 0.04491 Eigenvalues --- 0.04908 0.04966 0.05227 0.05459 0.05561 Eigenvalues --- 0.05660 0.05964 0.06743 0.07062 0.07492 Eigenvalues --- 0.07840 0.08478 0.08845 0.09417 0.12687 Eigenvalues --- 0.13691 0.15092 0.15580 0.15959 0.15981 Eigenvalues --- 0.15987 0.15997 0.16001 0.16004 0.16012 Eigenvalues --- 0.16017 0.16027 0.16213 0.17379 0.17987 Eigenvalues --- 0.18984 0.20036 0.21373 0.21895 0.22002 Eigenvalues --- 0.22850 0.22977 0.23288 0.23570 0.23961 Eigenvalues --- 0.24455 0.24598 0.24791 0.24856 0.24961 Eigenvalues --- 0.25087 0.25325 0.25898 0.26549 0.27422 Eigenvalues --- 0.28029 0.29372 0.30268 0.30598 0.31098 Eigenvalues --- 0.33299 0.34126 0.34404 0.34596 0.34612 Eigenvalues --- 0.34700 0.34808 0.35033 0.35373 0.35483 Eigenvalues --- 0.35492 0.35515 0.35540 0.35581 0.35602 Eigenvalues --- 0.35805 0.35990 0.36141 0.36414 0.37650 Eigenvalues --- 0.38780 0.39475 0.40278 0.42440 0.42708 Eigenvalues --- 0.42966 0.43920 0.45719 0.45842 0.46242 Eigenvalues --- 0.46857 0.46936 0.47219 0.47475 0.48027 Eigenvalues --- 0.48310 0.49588 0.50385 0.50750 0.52414 Eigenvalues --- 0.52858 0.53732 0.54561 0.56363 0.60112 Eigenvalues --- 0.64622 0.68310 1.30313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.36208939D-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: 0.37052 0.62948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 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2.06797 A73 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23695 -0.00000 -0.00001 0.00000 -0.00001 1.23695 D6 -0.88286 0.00000 -0.00001 0.00000 -0.00000 -0.88286 D7 -2.98104 -0.00000 -0.00001 0.00000 -0.00001 -2.98105 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08471 0.00000 0.00000 0.00000 0.00001 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07920 0.00000 -0.00000 -0.00000 -0.00000 -3.07921 D13 0.07110 -0.00000 -0.00000 -0.00000 -0.00001 0.07110 D14 -1.57203 0.00000 0.00000 -0.00000 0.00000 -1.57202 D15 2.57297 0.00000 0.00000 0.00000 0.00001 2.57298 D16 0.52033 0.00000 0.00000 0.00000 0.00000 0.52034 D17 1.49284 0.00000 0.00001 0.00000 0.00001 1.49285 D18 -0.64535 0.00000 0.00001 0.00000 0.00001 -0.64534 D19 -2.69799 0.00000 0.00001 0.00000 0.00001 -2.69798 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 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 -0.00000 -0.00000 0.00000 -0.00000 -3.13578 D24 0.00506 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.11193 -0.00000 -0.00000 -0.00000 -0.00000 3.11193 D81 -3.13252 -0.00000 -0.00000 0.00000 -0.00000 -3.13252 D82 0.00122 -0.00000 -0.00000 0.00000 -0.00000 0.00122 D83 0.00793 -0.00000 0.00000 -0.00000 0.00000 0.00793 D84 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D85 0.00694 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D87 -3.11652 0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 -0.00000 0.00000 0.01585 D89 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 0.00000 -0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 0.00000 -0.00000 0.00000 0.00629 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D97 -0.00019 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 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=-2.842283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947500 6.664933 2 9 0 -2.011507 10.803133 2.889727 3 9 0 2.350439 9.529455 -0.057386 4 8 0 1.107027 8.410689 4.442224 5 7 0 1.134165 11.170711 5.057498 6 7 0 2.182713 10.901445 5.860909 7 7 0 2.701734 12.555618 4.412693 8 7 0 -0.483063 7.355952 6.490673 9 7 0 3.712680 4.224950 12.039354 10 6 0 3.095481 11.756055 5.439307 11 6 0 1.462210 12.152992 4.199050 12 6 0 -0.086751 10.392954 5.137918 13 6 0 -0.044992 9.172816 4.182699 14 6 0 -1.330242 8.307959 4.366120 15 6 0 -1.303571 7.079374 3.446970 16 6 0 -1.463248 7.860847 5.798752 17 6 0 -2.194698 7.255966 8.035832 18 6 0 -0.875999 7.013157 7.769676 19 6 0 2.938075 4.698255 11.320491 20 6 0 0.107475 6.424448 8.696822 21 6 0 -0.142999 6.371999 10.074299 22 6 0 0.779593 5.803794 10.938401 23 6 0 1.975765 5.285746 10.427667 24 6 0 2.242410 5.340243 9.055332 25 6 0 1.310183 5.907536 8.199282 26 6 0 0.061081 9.664468 2.744107 27 6 0 1.175295 9.353171 1.965818 28 6 0 1.265843 9.842485 0.671814 29 6 0 0.286642 10.641001 0.103420 30 6 0 -0.829850 10.957602 0.870876 31 6 0 -0.920229 10.467496 2.162845 32 1 0 4.075903 11.808835 5.890947 33 1 0 0.774558 12.537128 3.457937 34 1 0 0.973777 7.975269 5.303793 35 1 0 -2.195499 8.928246 4.118767 36 1 0 -2.751212 7.051468 8.938390 37 1 0 -1.057098 6.792543 10.479348 38 1 0 0.584382 5.766321 12.004034 39 1 0 3.171406 4.937495 8.667879 40 1 0 1.505830 5.947238 7.134020 41 1 0 1.965612 8.736368 2.373623 42 1 0 0.400006 11.002624 -0.911420 43 1 0 -1.629127 11.578410 0.483671 44 1 0 -0.935021 11.038176 4.903689 45 1 0 -0.171305 10.052932 6.171592 46 1 0 -0.415639 6.478943 3.655565 47 1 0 -2.191435 6.465189 3.611204 48 1 0 -1.283112 7.386004 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828276 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660525 4.226026 4.800438 0.000000 5 N 5.455282 3.837916 5.507729 2.827901 0.000000 6 N 5.987579 5.140921 6.077558 3.061639 1.348120 7 N 7.641800 5.254072 5.409499 4.441217 2.188838 8 N 2.555509 5.214021 7.458548 2.799464 4.384268 9 N 9.343829 12.639402 13.278728 9.056833 10.180307 10 C 7.260374 5.787033 5.977163 4.017412 2.082106 11 C 6.584046 3.950084 5.078302 3.766978 1.345147 12 C 4.072482 2.987858 5.803164 2.416293 1.449831 13 C 4.022181 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723277 3.831198 5.624518 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272143 17 C 1.716959 6.252867 9.556527 5.014857 5.939447 18 C 2.539534 6.282292 8.832019 4.117939 5.355551 19 C 8.188717 11.525870 12.375052 8.027793 9.185416 20 C 3.984518 7.575310 9.555529 4.800611 6.068426 21 C 4.696665 8.645481 10.901276 6.118749 7.058830 22 C 6.071687 9.877489 11.715607 7.007384 7.969602 23 C 6.755367 10.156793 11.317500 6.807753 8.011231 24 C 6.293536 9.271120 10.030095 5.656633 7.155784 25 C 4.977569 7.949331 9.075958 4.519129 6.132112 26 C 5.240822 2.369259 3.620463 2.355752 2.961765 27 C 6.417436 3.621010 2.346358 2.650570 3.586590 28 C 7.575748 4.072224 1.343901 4.036242 4.584293 29 C 7.801852 3.615424 2.349607 4.946974 5.053887 30 C 6.868941 2.344342 3.607701 4.795080 4.629317 31 C 5.549080 1.353477 4.062833 3.679102 3.618572 32 H 8.065718 6.861146 6.599657 4.739243 3.123406 33 H 6.731955 3.330430 4.887432 4.255215 2.134246 34 H 4.165581 4.768276 5.749169 0.974498 3.208931 35 H 2.834423 2.249354 6.202198 3.358447 4.122684 36 H 2.452826 7.156009 10.634437 6.078568 6.864812 37 H 4.417730 8.637017 11.407224 6.614280 7.305234 38 H 6.771101 10.732134 12.757664 8.027877 8.818393 39 H 7.120636 9.729098 9.893955 5.846443 7.485866 40 H 4.918533 7.346115 8.078488 3.670613 5.633361 41 H 6.582503 4.511691 2.585901 2.263260 3.717595 42 H 8.834310 4.505986 2.589167 5.989951 6.016246 43 H 7.291835 2.556634 4.508647 5.761175 5.359281 44 H 4.094771 2.295672 6.138628 3.359553 2.079124 45 H 3.531298 3.836637 6.740429 2.705884 2.048142 46 H 4.207404 4.672464 5.544620 2.582438 5.136146 47 H 3.481076 4.401211 6.593701 3.918598 5.940818 48 H 4.619240 3.528221 4.881588 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480344 6.441853 0.000000 9 N 9.224400 11.339665 7.628584 0.000000 10 C 1.319565 1.359512 5.768211 10.032901 0.000000 11 C 2.201651 1.320671 5.661026 11.374921 2.088868 12 C 2.435518 3.602599 3.348192 10.005487 3.474979 13 C 3.281344 4.363571 2.969789 10.016412 4.256144 14 C 4.615346 5.856758 2.477450 10.048908 5.712103 15 C 5.708721 6.853053 3.164467 10.350824 6.722530 16 C 4.747855 6.427216 1.301705 8.885668 6.006984 17 C 6.097666 8.073939 2.308074 7.753216 7.414765 18 C 5.302630 7.401917 1.381215 6.860045 6.610473 19 C 8.298022 10.464783 6.488041 1.157927 9.188343 20 C 5.691443 7.916767 2.466481 5.385890 6.925722 21 C 6.608894 8.853442 3.731780 4.830892 7.807623 22 C 7.330465 9.584708 4.877067 3.508253 8.428095 23 C 7.241145 9.463508 5.082471 2.596092 8.246357 24 C 6.413647 8.592247 4.250737 3.508555 7.413907 25 C 5.582869 7.776353 2.869318 4.832105 6.708944 26 C 3.968109 4.256287 4.434196 11.372078 4.565788 27 C 4.310891 4.309627 5.216642 11.585038 4.639622 28 C 5.374826 4.839117 6.565107 12.913740 5.453285 29 C 6.067257 5.297950 7.223642 13.977481 6.132261 30 C 5.829161 5.250734 6.683881 13.809348 6.075880 31 C 4.846879 4.747704 5.348170 12.568956 5.340554 32 H 2.099626 2.152036 6.400939 9.769859 1.080737 33 H 3.229959 2.150793 6.133815 12.303072 3.150014 34 H 3.214718 4.975891 1.978540 8.181336 4.337550 35 H 5.108552 6.101402 3.321217 10.943641 6.142865 36 H 6.974010 8.972860 3.350899 7.706302 8.280129 37 H 6.979214 9.173121 4.068965 5.637104 8.202583 38 H 8.164689 10.402220 5.836396 3.487596 9.234618 39 H 6.665230 8.738592 4.893292 3.488200 7.544680 40 H 5.159763 7.246137 2.520727 5.647899 6.256309 41 H 4.110457 4.391623 4.985144 10.808862 4.448992 42 H 7.003765 6.004658 8.298735 14.987769 6.940099 43 H 6.625941 5.928618 7.431466 14.701771 6.849220 44 H 3.264235 3.971108 4.035041 10.905911 4.128824 45 H 2.521487 4.196608 2.733625 9.136812 3.756163 46 H 5.583323 6.871480 2.968422 9.613087 6.584650 47 H 6.623799 7.853586 3.464583 10.531427 7.699786 48 H 6.029634 6.830789 4.169464 11.308870 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550136 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956858 2.518797 1.506663 2.483359 17 C 7.216283 4.762566 4.810632 3.914174 4.677921 18 C 6.680905 4.355696 4.268618 3.669747 4.344305 19 C 10.414711 8.933274 8.936916 8.922543 9.254924 20 C 7.408203 5.334094 5.287162 4.936561 5.475484 21 C 8.397329 6.367032 6.524196 6.143354 6.765264 22 C 9.284241 7.446915 7.594061 7.342829 7.879608 23 C 9.285391 7.636687 7.628395 7.536963 7.918414 24 C 8.402722 6.804485 6.607827 6.599992 6.859466 25 C 7.418267 5.607348 5.350841 5.237080 5.548818 26 C 3.205117 2.506567 1.523982 2.531170 3.006493 27 C 3.592860 3.568772 2.536965 3.623760 3.675424 28 C 4.221184 4.698788 3.806975 4.768891 4.683819 29 C 4.521313 5.054417 4.348111 5.121329 5.137441 30 C 4.214172 4.367914 3.843128 4.414491 4.679886 31 C 3.558518 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460882 5.181552 6.618734 7.568326 33 H 1.081515 2.856864 3.537730 4.810494 5.840019 34 H 4.348838 2.645267 1.931026 2.509665 3.071926 35 H 4.876911 2.762400 2.165313 1.092981 2.159902 36 H 8.138784 5.719131 5.868589 4.950109 5.679096 37 H 8.632697 6.514246 6.807191 6.304177 7.042539 38 H 10.123138 8.306606 8.554157 8.274264 8.860689 39 H 8.657666 7.268992 6.957011 7.080254 7.202149 40 H 6.864935 5.126903 4.638933 4.612763 4.771666 41 H 3.906266 3.820707 2.739667 3.875079 3.819065 42 H 5.344954 6.099436 5.431046 6.173119 6.106523 43 H 4.867295 5.044427 4.688195 5.085134 5.397078 44 H 2.736065 1.091209 2.188959 2.810562 4.234379 45 H 3.312030 1.091442 2.178589 2.765465 4.188990 46 H 6.001377 4.198216 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939362 3.765106 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722141 1.400446 26 C 3.861021 6.236327 5.758812 10.319628 6.777515 27 C 4.886750 7.252599 6.585457 10.596487 7.417822 28 C 6.136800 8.537809 7.935504 11.943776 8.799179 29 C 6.574814 8.974334 8.560635 12.968000 9.573818 30 C 5.854490 8.179335 7.946963 12.750339 9.092497 31 C 4.506585 6.813969 6.585664 11.490567 7.752114 32 H 6.802742 8.040497 7.144892 9.018589 7.253481 33 H 5.688127 7.593700 7.199284 11.311432 8.078105 34 H 2.489410 4.245075 3.229227 7.127267 3.829905 35 H 2.120821 4.259099 4.328716 9.803634 5.703620 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818113 2.734897 2.724663 4.588570 2.160816 38 H 6.861877 5.068427 4.649419 2.673550 3.405616 39 H 6.185297 5.879614 4.636446 2.673580 3.405810 40 H 3.776276 4.027399 2.685768 4.597589 2.150692 41 H 4.924949 7.180556 6.337318 9.864000 6.984304 42 H 7.639953 10.041078 9.638748 13.993088 10.647234 43 H 6.488287 8.720008 8.631026 13.624703 9.850633 44 H 3.342989 5.069735 4.941471 9.816864 6.063097 45 H 2.571646 3.923332 3.505809 8.053072 4.429493 46 H 2.756881 4.791196 4.174114 8.553908 5.068619 47 H 2.695085 4.494738 4.395854 9.426931 5.581233 48 H 3.437676 5.711748 5.399176 10.229323 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038266 9.086667 9.048554 7.955418 6.740455 27 C 8.739151 9.657221 9.422717 8.216054 7.123670 28 C 10.121059 11.043110 10.790947 9.565942 8.494031 29 C 10.854834 11.875959 11.752531 10.585830 9.433786 30 C 10.305461 11.423971 11.461836 10.391286 9.153603 31 C 8.942499 10.082158 10.175687 9.154092 7.887113 32 H 8.053494 8.508994 8.218461 7.430862 6.913968 33 H 9.089938 10.064550 10.129293 9.234748 8.168154 34 H 5.155133 6.041674 5.872955 4.756768 3.573870 35 H 6.798200 8.069745 8.394610 7.545759 6.169692 36 H 2.924849 4.245389 5.261182 5.279984 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130283 8.762108 7.500368 6.509238 42 H 11.934134 12.945663 12.796117 11.610045 10.478227 43 H 11.013421 12.183986 12.307556 11.286138 10.016437 44 H 7.009687 8.170460 8.489845 7.732959 6.498103 45 H 5.364811 6.456149 6.741673 6.029213 4.846714 46 H 6.425412 7.411081 7.280378 6.125304 4.893908 47 H 6.780588 7.934247 8.075940 7.110768 5.798514 48 H 7.825688 8.926533 8.915948 7.805377 6.523548 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463557 6.245184 7.015541 7.070511 33 H 3.044795 3.539010 3.907037 3.884089 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287379 8.326587 9.605351 10.008496 9.167022 37 H 8.326598 9.166275 10.530238 11.147922 10.474832 38 H 10.060599 10.676163 12.062285 12.863739 12.365139 39 H 8.192037 8.270446 9.572207 10.686525 10.632262 40 H 5.930973 6.198383 7.549215 8.540912 8.353809 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034989 45 H 3.457247 4.471189 5.688342 6.113776 5.417536 46 H 3.347474 3.694252 4.800371 5.516671 5.290033 47 H 4.007627 4.731026 5.656758 5.990227 5.435539 48 H 2.667862 3.178204 3.938773 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966303 4.925183 0.000000 35 H 2.796647 7.125230 4.720377 3.515218 0.000000 36 H 7.805751 8.861656 8.518150 5.285758 5.201911 37 H 9.093307 8.518469 9.255022 5.684159 6.805452 38 H 11.009719 9.277528 10.904851 7.065714 8.938845 39 H 9.467727 7.466242 9.520651 5.037333 8.088522 40 H 7.143604 6.519880 7.581227 2.783114 5.628321 41 H 3.371841 5.124934 4.127968 3.185735 4.516324 42 H 3.388286 7.773956 4.646102 6.937072 6.028471 43 H 2.134547 7.863784 3.942474 6.556776 4.534100 44 H 2.799664 5.165071 2.694387 3.631114 2.580059 45 H 4.099122 4.604425 3.798659 2.526058 3.094571 46 H 4.288517 7.319743 6.177154 2.624143 3.062930 47 H 4.442091 8.545836 6.759367 3.894068 2.514814 48 H 3.111744 7.776605 5.647110 3.725558 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709136 2.464195 0.000000 39 H 6.294400 4.960128 4.302276 0.000000 40 H 4.753681 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866680 10.172207 7.450036 5.536427 42 H 11.070707 12.231007 13.937783 11.671736 9.566027 43 H 9.655804 11.097085 13.091935 11.581370 9.260950 44 H 5.955770 7.009156 8.973067 8.261366 6.070402 45 H 4.829066 5.474626 7.277601 6.600974 4.538256 46 H 5.804389 6.861038 8.438295 6.353444 4.009290 47 H 5.388505 6.968880 8.867535 7.527541 5.133057 48 H 6.710701 8.105466 9.918240 8.070893 5.680720 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552397 7.169195 6.066694 1.778074 0.000000 46 H 3.522740 6.479684 6.126828 4.755436 4.377612 47 H 4.896008 6.910717 6.020189 4.915414 4.848547 48 H 3.518284 5.183662 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925467096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000031 0.000001 -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 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3025 2460. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000030 -0.000002955 -0.000001224 2 9 -0.000001056 -0.000001292 -0.000000245 3 9 0.000001022 0.000002890 0.000000920 4 8 0.000000413 0.000000860 0.000000238 5 7 -0.000002045 0.000000742 0.000000855 6 7 -0.000002104 0.000001458 0.000001248 7 7 -0.000002954 0.000002180 0.000001717 8 7 0.000000598 -0.000000842 -0.000000580 9 7 0.000001252 0.000001271 0.000000118 10 6 -0.000002570 0.000002205 0.000001598 11 6 -0.000002472 0.000001192 0.000001176 12 6 -0.000001411 -0.000000238 0.000000308 13 6 -0.000000057 -0.000000064 0.000000031 14 6 0.000000514 -0.000001078 -0.000000608 15 6 0.000001843 -0.000000885 -0.000000890 16 6 0.000000494 -0.000001578 -0.000000708 17 6 0.000000119 -0.000002653 -0.000001125 18 6 0.000000458 -0.000001495 -0.000000828 19 6 0.000001360 0.000000627 0.000000201 20 6 0.000000631 -0.000000944 -0.000000515 21 6 0.000000169 -0.000001457 -0.000000635 22 6 0.000000176 -0.000000842 -0.000000416 23 6 0.000000882 0.000000252 -0.000000245 24 6 0.000001432 0.000000768 -0.000000277 25 6 0.000001209 0.000000199 -0.000000314 26 6 -0.000000034 0.000000417 0.000000194 27 6 0.000000464 0.000001488 0.000000500 28 6 0.000000566 0.000001863 0.000000554 29 6 0.000000033 0.000001183 0.000000504 30 6 -0.000000440 0.000000106 0.000000162 31 6 -0.000000342 -0.000000300 -0.000000054 32 1 -0.000002816 0.000002935 0.000002010 33 1 -0.000002585 0.000000801 0.000001073 34 1 0.000000506 0.000000569 0.000000062 35 1 0.000000122 -0.000001764 -0.000000750 36 1 0.000000032 -0.000003302 -0.000001370 37 1 -0.000000275 -0.000002317 -0.000000872 38 1 0.000000040 -0.000001335 -0.000000526 39 1 0.000001885 0.000001591 0.000000146 40 1 0.000001546 0.000000600 -0.000000166 41 1 0.000000872 0.000002018 0.000000602 42 1 0.000000126 0.000001501 0.000000588 43 1 -0.000000806 -0.000000463 0.000000043 44 1 -0.000001842 -0.000000911 0.000000168 45 1 -0.000001491 -0.000000570 0.000000168 46 1 0.000002263 -0.000000196 -0.000000718 47 1 0.000002298 -0.000001622 -0.000001318 48 1 0.000001947 -0.000000614 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000061 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 75 101 DE= 1.82D-11 DEPred=-2.84D-11 R=-6.40D-01 Trust test=-6.40D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 Eigenvalues --- 0.00051 0.00224 0.00343 0.00458 0.00650 Eigenvalues --- 0.00742 0.00805 0.01054 0.01383 0.01646 Eigenvalues --- 0.01759 0.01830 0.01940 0.02090 0.02110 Eigenvalues --- 0.02151 0.02157 0.02177 0.02195 0.02206 Eigenvalues --- 0.02211 0.02213 0.02231 0.02234 0.02246 Eigenvalues --- 0.02262 0.02269 0.02272 0.02294 0.02442 Eigenvalues --- 0.02496 0.02824 0.03140 0.03752 0.04493 Eigenvalues --- 0.04848 0.04977 0.05283 0.05479 0.05584 Eigenvalues --- 0.05661 0.05937 0.06741 0.07053 0.07871 Eigenvalues --- 0.08463 0.08826 0.09032 0.09456 0.13023 Eigenvalues --- 0.14245 0.15069 0.15600 0.15971 0.15976 Eigenvalues --- 0.15986 0.15997 0.16003 0.16004 0.16013 Eigenvalues --- 0.16023 0.16053 0.16188 0.17469 0.17868 Eigenvalues --- 0.19072 0.20385 0.21141 0.22004 0.22071 Eigenvalues --- 0.22935 0.23021 0.23492 0.23557 0.24134 Eigenvalues --- 0.24462 0.24536 0.24785 0.24844 0.25060 Eigenvalues --- 0.25103 0.25301 0.25909 0.26576 0.27603 Eigenvalues --- 0.27816 0.29401 0.30157 0.30667 0.31085 Eigenvalues --- 0.33373 0.34238 0.34319 0.34582 0.34612 Eigenvalues --- 0.34687 0.34823 0.35005 0.35369 0.35488 Eigenvalues --- 0.35503 0.35530 0.35553 0.35595 0.35606 Eigenvalues --- 0.35804 0.36001 0.36161 0.36720 0.38303 Eigenvalues --- 0.38995 0.39657 0.40341 0.42462 0.42643 Eigenvalues --- 0.43056 0.43824 0.45820 0.45852 0.46209 Eigenvalues --- 0.46753 0.46998 0.47219 0.47476 0.48099 Eigenvalues --- 0.48234 0.49263 0.50429 0.51405 0.52748 Eigenvalues --- 0.53266 0.53793 0.54549 0.56435 0.60060 Eigenvalues --- 0.64665 0.68013 1.30523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.84852193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62575 0.37425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 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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=-2.166772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947484 6.664930 2 9 0 -2.011505 10.803142 2.889728 3 9 0 2.350431 9.529440 -0.057390 4 8 0 1.107023 8.410688 4.442225 5 7 0 1.134172 11.170708 5.057501 6 7 0 2.182716 10.901437 5.860915 7 7 0 2.701754 12.555598 4.412692 8 7 0 -0.483065 7.355960 6.490676 9 7 0 3.712689 4.224967 12.039354 10 6 0 3.095492 11.756037 5.439311 11 6 0 1.462227 12.152982 4.199049 12 6 0 -0.086749 10.392958 5.137919 13 6 0 -0.044994 9.172819 4.182701 14 6 0 -1.330247 8.307967 4.366123 15 6 0 -1.303583 7.079383 3.446971 16 6 0 -1.463252 7.860850 5.798754 17 6 0 -2.194704 7.255950 8.035828 18 6 0 -0.876001 7.013155 7.769675 19 6 0 2.938082 4.698269 11.320491 20 6 0 0.107475 6.424450 8.696822 21 6 0 -0.143012 6.371974 10.074295 22 6 0 0.779582 5.803773 10.938398 23 6 0 1.975769 5.285756 10.427667 24 6 0 2.242427 5.340281 9.055335 25 6 0 1.310198 5.907570 8.199285 26 6 0 0.061079 9.664469 2.744108 27 6 0 1.175291 9.353166 1.965817 28 6 0 1.265838 9.842476 0.671812 29 6 0 0.286639 10.640995 0.103418 30 6 0 -0.829850 10.957602 0.870875 31 6 0 -0.920229 10.467500 2.162845 32 1 0 4.075914 11.808811 5.890953 33 1 0 0.774580 12.537121 3.457933 34 1 0 0.973772 7.975271 5.303795 35 1 0 -2.195502 8.928258 4.118773 36 1 0 -2.751219 7.051443 8.938383 37 1 0 -1.057124 6.792494 10.479342 38 1 0 0.584361 5.766279 12.004028 39 1 0 3.171435 4.937558 8.667885 40 1 0 1.505855 5.947292 7.134026 41 1 0 1.965605 8.736361 2.373623 42 1 0 0.400003 11.002615 -0.911423 43 1 0 -1.629125 11.578412 0.483670 44 1 0 -0.935015 11.038184 4.903687 45 1 0 -0.171307 10.052937 6.171592 46 1 0 -0.415652 6.478950 3.655560 47 1 0 -2.191447 6.465200 3.611207 48 1 0 -1.283128 7.386015 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828290 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660528 4.226026 4.800438 0.000000 5 N 5.455299 3.837919 5.507735 2.827898 0.000000 6 N 5.987591 5.140924 6.077568 3.061638 1.348120 7 N 7.641818 5.254078 5.409501 4.441207 2.188838 8 N 2.555509 5.214021 7.458543 2.799460 4.384261 9 N 9.343829 12.639400 13.278719 9.056827 10.180292 10 C 7.260388 5.787037 5.977171 4.017406 2.082106 11 C 6.584065 3.950089 5.078302 3.766970 1.345147 12 C 4.072499 2.987859 5.803166 2.416293 1.449831 13 C 4.022188 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882759 2.440620 3.840137 15 C 3.723267 3.831195 5.624512 2.928126 5.027464 16 C 1.734123 4.173738 7.184900 2.957837 4.272145 17 C 1.716959 6.252878 9.556526 5.014858 5.939460 18 C 2.539534 6.282297 8.832016 4.117937 5.355552 19 C 8.188717 11.525869 12.375044 8.027787 9.185402 20 C 3.984518 7.575312 9.555523 4.800607 6.068421 21 C 4.696664 8.645491 10.901279 6.118754 7.058844 22 C 6.071686 9.877497 11.715609 7.007387 7.969609 23 C 6.755367 10.156792 11.317493 6.807748 8.011219 24 C 6.293537 9.271111 10.030078 5.656618 7.155752 25 C 4.977570 7.949323 9.075941 4.519113 6.132081 26 C 5.240828 2.369259 3.620463 2.355752 2.961768 27 C 6.417439 3.621010 2.346358 2.650570 3.586594 28 C 7.575751 4.072224 1.343901 4.036242 4.584299 29 C 7.801857 3.615423 2.349607 4.946974 5.053894 30 C 6.868949 2.344342 3.607701 4.795080 4.629323 31 C 5.549089 1.353477 4.062833 3.679102 3.618576 32 H 8.065730 6.861151 6.599667 4.739237 3.123406 33 H 6.731977 3.330436 4.887427 4.255208 2.134246 34 H 4.165583 4.768276 5.749168 0.974498 3.208926 35 H 2.834426 2.249355 6.202198 3.358447 4.122684 36 H 2.452826 7.156022 10.634436 6.078570 6.864828 37 H 4.417728 8.637035 11.407235 6.614292 7.305265 38 H 6.771100 10.732146 12.757671 8.027885 8.818411 39 H 7.120638 9.729083 9.893930 5.846421 7.485819 40 H 4.918535 7.346099 8.078462 3.670583 5.633310 41 H 6.582504 4.511691 2.585901 2.263259 3.717597 42 H 8.834315 4.505986 2.589167 5.989951 6.016254 43 H 7.291844 2.556634 4.508647 5.761175 5.359288 44 H 4.094796 2.295671 6.138627 3.359553 2.079124 45 H 3.531314 3.836635 6.740432 2.705886 2.048143 46 H 4.207395 4.672460 5.544609 2.582439 5.136145 47 H 3.481059 4.401211 6.593696 3.918599 5.940818 48 H 4.619231 3.528215 4.881585 3.307321 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480334 6.441842 0.000000 9 N 9.224379 11.339637 7.628584 0.000000 10 C 1.319565 1.359512 5.768198 10.032872 0.000000 11 C 2.201651 1.320671 5.661018 11.374901 2.088868 12 C 2.435517 3.602599 3.348189 10.005481 3.474979 13 C 3.281344 4.363567 2.969786 10.016408 4.256141 14 C 4.615344 5.856755 2.477450 10.048908 5.712100 15 C 5.708722 6.853049 3.164472 10.350832 6.722527 16 C 4.747853 6.427216 1.301705 8.885668 6.006981 17 C 6.097674 8.073952 2.308074 7.753216 7.414773 18 C 5.302627 7.401915 1.381215 6.860045 6.610468 19 C 8.298002 10.464758 6.488042 1.157927 9.188316 20 C 5.691432 7.916756 2.466481 5.385890 6.925709 21 C 6.608904 8.853454 3.731782 4.830893 7.807633 22 C 7.330470 9.584713 4.877068 3.508254 8.428098 23 C 7.241127 9.463487 5.082471 2.596093 8.246333 24 C 6.413606 8.592201 4.250735 3.508555 7.413857 25 C 5.582828 7.776310 2.869316 4.832105 6.708898 26 C 3.968113 4.256286 4.434194 11.372073 4.565790 27 C 4.310897 4.309624 5.216638 11.585031 4.639625 28 C 5.374835 4.839119 6.565104 12.913732 5.453292 29 C 6.067266 5.297956 7.223639 13.977475 6.132270 30 C 5.829169 5.250742 6.683880 13.809343 6.075888 31 C 4.846885 4.747708 5.348168 12.568952 5.340559 32 H 2.099626 2.152036 6.400924 9.769824 1.080737 33 H 3.229959 2.150793 6.133810 12.303055 3.150014 34 H 3.214713 4.975881 1.978536 8.181332 4.337540 35 H 5.108550 6.101402 3.321216 10.943640 6.142864 36 H 6.974022 8.972877 3.350899 7.706302 8.280142 37 H 6.979243 9.173155 4.068968 5.637104 8.202615 38 H 8.164705 10.402239 5.836397 3.487596 9.234635 39 H 6.665171 8.738524 4.893290 3.488200 7.544609 40 H 5.159700 7.246071 2.520724 5.647899 6.256239 41 H 4.110463 4.391617 4.985139 10.808854 4.448993 42 H 7.003775 6.004667 8.298732 14.987762 6.940110 43 H 6.625949 5.928628 7.431465 14.701767 6.849229 44 H 3.264235 3.971110 4.035042 10.905907 4.128825 45 H 2.521487 4.196609 2.733622 9.136809 3.756164 46 H 5.583323 6.871472 2.968429 9.613097 6.584645 47 H 6.623797 7.853582 3.464587 10.531435 7.699783 48 H 6.029637 6.830787 4.169469 11.308878 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754994 2.547380 1.559964 0.000000 15 C 5.827241 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956862 2.518798 1.506663 2.483359 17 C 7.216297 4.762581 4.810637 3.914175 4.677915 18 C 6.680906 4.355701 4.268619 3.669747 4.344305 19 C 10.414693 8.933268 8.936912 8.922544 9.254931 20 C 7.408197 5.334095 5.287161 4.936561 5.475487 21 C 8.397342 6.367047 6.524203 6.143356 6.765263 22 C 9.284249 7.446926 7.594066 7.342831 7.879609 23 C 9.285375 7.636683 7.628391 7.536964 7.918420 24 C 8.402685 6.804466 6.607815 6.599991 6.859476 25 C 7.418233 5.607329 5.350827 5.237078 5.548828 26 C 3.205116 2.506568 1.523982 2.531170 3.006491 27 C 3.592858 3.568773 2.536965 3.623759 3.675421 28 C 4.221185 4.698790 3.806975 4.768890 4.683814 29 C 4.521317 5.054418 4.348111 5.121328 5.137434 30 C 4.214178 4.367916 3.843129 4.414490 4.679880 31 C 3.558521 3.090519 2.553830 3.112255 3.643525 32 H 3.132467 4.460881 5.181550 6.618731 7.568324 33 H 1.081515 2.856864 3.537727 4.810494 5.840016 34 H 4.348830 2.645266 1.931026 2.509665 3.071931 35 H 4.876912 2.762398 2.165313 1.092981 2.159902 36 H 8.138803 5.719148 5.868595 4.950109 5.679088 37 H 8.632730 6.514274 6.807205 6.304181 7.042535 38 H 10.123157 8.306623 8.554166 8.274267 8.860688 39 H 8.657611 7.268963 6.956992 7.080252 7.202163 40 H 6.864880 5.126868 4.638909 4.612759 4.771682 41 H 3.906261 3.820708 2.739666 3.875077 3.819063 42 H 5.344959 6.099438 5.431047 6.173118 6.106517 43 H 4.867303 5.044429 4.688195 5.085133 5.397072 44 H 2.736066 1.091209 2.188959 2.810564 4.234379 45 H 3.312031 1.091442 2.178589 2.765462 4.188990 46 H 6.001370 4.198217 2.769873 2.164876 1.091994 47 H 6.785703 4.710402 3.502152 2.169644 1.092016 48 H 5.788078 4.239789 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715935 3.024268 2.501931 3.721214 1.401046 22 C 5.973091 4.402284 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539914 4.939364 3.765107 2.455004 2.421152 25 C 4.155704 3.758880 2.487237 3.722142 1.400446 26 C 3.861022 6.236331 5.758812 10.319624 6.777513 27 C 4.886749 7.252600 6.585455 10.596481 7.417818 28 C 6.136799 8.537810 7.935502 11.943769 8.799175 29 C 6.574814 8.974337 8.560634 12.967994 9.573816 30 C 5.854491 8.179341 7.946964 12.750335 9.092497 31 C 4.506587 6.813976 6.585666 11.490564 7.752114 32 H 6.802738 8.040503 7.144885 9.018556 7.253465 33 H 5.688131 7.593717 7.199287 11.311417 8.078102 34 H 2.489410 4.245075 3.229225 7.127263 3.829901 35 H 2.120821 4.259100 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818115 2.734893 2.724663 4.588570 2.160816 38 H 6.861878 5.068424 4.649419 2.673551 3.405616 39 H 6.185296 5.879616 4.636446 2.673580 3.405810 40 H 3.776275 4.027402 2.685769 4.597589 2.150692 41 H 4.924947 7.180554 6.337314 9.863992 6.984298 42 H 7.639952 10.041081 9.638747 13.993081 10.647231 43 H 6.488289 8.720015 8.631028 13.624699 9.850633 44 H 3.342997 5.069755 4.941480 9.816862 6.063101 45 H 2.571648 3.923347 3.505815 8.053069 4.429494 46 H 2.756881 4.791190 4.174116 8.553918 5.068624 47 H 2.695083 4.494727 4.395851 9.426939 5.581235 48 H 3.437676 5.711743 5.399176 10.229330 6.521004 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038273 9.086672 9.048550 7.955406 6.740442 27 C 8.739155 9.657223 9.422711 8.216038 7.123655 28 C 10.121064 11.043113 10.790941 9.565926 8.494016 29 C 10.854839 11.875963 11.752526 10.585816 9.433772 30 C 10.305468 11.423977 11.461833 10.391274 9.153591 31 C 8.942507 10.082164 10.175684 9.154080 7.887102 32 H 8.053502 8.508994 8.218432 7.430806 6.913916 33 H 9.089954 10.064559 10.129281 9.234717 8.168124 34 H 5.155137 6.041676 5.872951 4.756754 3.573854 35 H 6.798201 8.069746 8.394609 7.545756 6.169689 36 H 2.924845 4.245386 5.261182 5.279987 4.283669 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326881 9.130284 8.762101 7.500351 6.509221 42 H 11.934140 12.945666 12.796112 11.610031 10.478213 43 H 11.013429 12.183992 12.307553 11.286126 10.016426 44 H 7.009706 8.170473 8.489844 7.732944 6.498088 45 H 5.364828 6.456161 6.741671 6.029197 4.846696 46 H 6.425414 7.411085 7.280388 6.125318 4.893922 47 H 6.780581 7.934244 8.075946 7.110782 5.798528 48 H 7.825689 8.926535 8.915955 7.805387 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533510 5.463561 6.245192 7.015551 7.070520 33 H 3.044792 3.539004 3.907034 3.884090 3.429569 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742968 4.022190 4.969729 5.021710 4.065967 36 H 7.287385 8.326589 9.605353 10.008500 9.167030 37 H 8.326612 9.166287 10.530251 11.147935 10.474847 38 H 10.060608 10.676171 12.062292 12.863748 12.365149 39 H 8.192017 8.270423 9.572184 10.686503 10.632243 40 H 5.930950 6.198357 7.549190 8.540889 8.353789 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034988 45 H 3.457248 4.471191 5.688344 6.113777 5.417537 46 H 3.347469 3.694244 4.800361 5.516660 5.290024 47 H 4.007625 4.731023 5.656753 5.990222 5.435536 48 H 2.667861 3.178203 3.938769 4.281101 3.911041 31 32 33 34 35 31 C 0.000000 32 H 6.376468 0.000000 33 H 2.972030 4.165193 0.000000 34 H 4.434412 4.966293 4.925176 0.000000 35 H 2.796648 7.125227 4.720380 3.515218 0.000000 36 H 7.805760 8.861666 8.518172 5.285759 5.201912 37 H 9.093323 8.518499 9.255055 5.684169 6.805455 38 H 11.009729 9.277544 10.904871 7.065720 8.938847 39 H 9.467709 7.466161 9.520603 5.037313 8.088518 40 H 7.143584 6.519804 7.581178 2.783084 5.628316 41 H 3.371841 5.124935 4.127959 3.185734 4.516325 42 H 3.388286 7.773969 4.646105 6.937071 6.028472 43 H 2.134547 7.863795 3.942482 6.556776 4.534102 44 H 2.799663 5.165072 2.694389 3.631114 2.580059 45 H 4.099122 4.604426 3.798660 2.526059 3.094565 46 H 4.288510 7.319738 6.177146 2.624148 3.062930 47 H 4.442089 8.545832 6.759366 3.894070 2.514815 48 H 3.111738 7.776606 5.647107 3.725564 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304684 0.000000 38 H 4.709131 2.464194 0.000000 39 H 6.294404 4.960128 4.302276 0.000000 40 H 4.753686 4.298182 4.959721 2.479203 0.000000 41 H 8.257328 8.866690 10.172213 7.450011 5.536399 42 H 11.070711 12.231020 13.937793 11.671714 9.566004 43 H 9.655813 11.097101 13.091946 11.581352 9.260931 44 H 5.955793 7.009188 8.973089 8.261342 6.070374 45 H 4.829083 5.474657 7.277621 6.600948 4.538223 46 H 5.804381 6.861035 8.438296 6.353463 4.009311 47 H 5.388490 6.968866 8.867527 7.527563 5.133081 48 H 6.710694 8.105464 9.918241 8.070907 5.680734 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484776 5.966493 4.506683 0.000000 45 H 4.552399 7.169197 6.066694 1.778073 0.000000 46 H 3.522733 6.479673 6.126819 4.755436 4.377614 47 H 4.896006 6.910711 6.020185 4.915415 4.848546 48 H 3.518286 5.183655 4.622079 4.442295 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926264112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000005 -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 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2318 2117. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000033 -0.000002938 -0.000001263 2 9 -0.000000886 -0.000001364 -0.000000309 3 9 0.000001097 0.000002890 0.000000858 4 8 0.000000441 0.000000815 0.000000111 5 7 -0.000001596 0.000000746 0.000000873 6 7 -0.000002171 0.000001351 0.000001132 7 7 -0.000002905 0.000002330 0.000001738 8 7 0.000000581 -0.000000912 -0.000000395 9 7 0.000001331 0.000001254 0.000000210 10 6 -0.000002766 0.000002118 0.000001674 11 6 -0.000002570 0.000001227 0.000001192 12 6 -0.000001640 -0.000000299 0.000000357 13 6 -0.000000105 0.000000087 -0.000000055 14 6 0.000000441 -0.000001221 -0.000000666 15 6 0.000001905 -0.000000800 -0.000000870 16 6 0.000000492 -0.000001474 -0.000000852 17 6 0.000000219 -0.000002665 -0.000001181 18 6 0.000000490 -0.000001540 -0.000000656 19 6 0.000001085 0.000000762 -0.000000057 20 6 0.000000650 -0.000000934 -0.000000627 21 6 0.000000192 -0.000001397 -0.000000730 22 6 0.000000445 -0.000000898 -0.000000413 23 6 0.000000954 0.000000231 -0.000000268 24 6 0.000001450 0.000000650 0.000000032 25 6 0.000001039 0.000000211 -0.000000243 26 6 -0.000000068 0.000000390 0.000000204 27 6 0.000000530 0.000001506 0.000000390 28 6 0.000000509 0.000001807 0.000000796 29 6 0.000000090 0.000001188 0.000000411 30 6 -0.000000426 0.000000130 0.000000143 31 6 -0.000000589 -0.000000269 0.000000209 32 1 -0.000002816 0.000002957 0.000001981 33 1 -0.000002590 0.000000781 0.000001043 34 1 0.000000485 0.000000550 0.000000149 35 1 0.000000128 -0.000001727 -0.000000759 36 1 0.000000023 -0.000003287 -0.000001389 37 1 -0.000000261 -0.000002276 -0.000000858 38 1 0.000000068 -0.000001269 -0.000000542 39 1 0.000001804 0.000001557 0.000000137 40 1 0.000001525 0.000000540 -0.000000197 41 1 0.000000867 0.000002018 0.000000577 42 1 0.000000115 0.000001520 0.000000580 43 1 -0.000000803 -0.000000451 0.000000028 44 1 -0.000001851 -0.000000899 0.000000151 45 1 -0.000001432 -0.000000552 0.000000176 46 1 0.000002271 -0.000000218 -0.000000717 47 1 0.000002277 -0.000001622 -0.000001316 48 1 0.000001940 -0.000000604 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001251 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 0.000000055 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 75 102 DE= 5.91D-12 DEPred=-2.17D-11 R=-2.73D-01 Trust test=-2.73D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00097 0.00219 0.00290 0.00362 0.00486 Eigenvalues --- 0.00740 0.00921 0.01035 0.01336 0.01592 Eigenvalues --- 0.01752 0.01824 0.01925 0.02084 0.02107 Eigenvalues --- 0.02140 0.02150 0.02162 0.02189 0.02201 Eigenvalues --- 0.02209 0.02215 0.02228 0.02233 0.02239 Eigenvalues --- 0.02256 0.02269 0.02274 0.02290 0.02433 Eigenvalues --- 0.02490 0.02867 0.03100 0.03735 0.04509 Eigenvalues --- 0.04899 0.04978 0.05214 0.05446 0.05484 Eigenvalues --- 0.05658 0.05944 0.06737 0.07080 0.07626 Eigenvalues --- 0.07837 0.08522 0.08830 0.09387 0.11853 Eigenvalues --- 0.13179 0.15039 0.15585 0.15938 0.15976 Eigenvalues --- 0.15986 0.15995 0.15998 0.16003 0.16005 Eigenvalues --- 0.16015 0.16023 0.16220 0.17538 0.17960 Eigenvalues --- 0.18976 0.19531 0.21220 0.21814 0.22015 Eigenvalues --- 0.22740 0.22954 0.23283 0.23522 0.23787 Eigenvalues --- 0.24497 0.24544 0.24789 0.24834 0.24928 Eigenvalues --- 0.25100 0.25287 0.25925 0.26386 0.27432 Eigenvalues --- 0.28027 0.29367 0.30177 0.30577 0.31064 Eigenvalues --- 0.33164 0.34135 0.34450 0.34577 0.34599 Eigenvalues --- 0.34673 0.34805 0.34988 0.35357 0.35471 Eigenvalues --- 0.35490 0.35515 0.35537 0.35579 0.35592 Eigenvalues --- 0.35788 0.35954 0.36087 0.36526 0.37492 Eigenvalues --- 0.38891 0.39464 0.40113 0.42469 0.42654 Eigenvalues --- 0.42963 0.43818 0.45590 0.45842 0.46151 Eigenvalues --- 0.46565 0.46948 0.47181 0.47435 0.47853 Eigenvalues --- 0.48159 0.49567 0.50223 0.50901 0.52307 Eigenvalues --- 0.52884 0.53735 0.54523 0.56417 0.60070 Eigenvalues --- 0.64451 0.68245 1.29786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.72252124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58122 0.41878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 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0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 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 0.000012 0.000004 NO Predicted change in Energy=-8.201756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947460 6.664919 2 9 0 -2.011504 10.803146 2.889736 3 9 0 2.350426 9.529449 -0.057394 4 8 0 1.107021 8.410678 4.442217 5 7 0 1.134180 11.170697 5.057502 6 7 0 2.182727 10.901418 5.860909 7 7 0 2.701758 12.555595 4.412700 8 7 0 -0.483064 7.355962 6.490674 9 7 0 3.712692 4.224994 12.039366 10 6 0 3.095501 11.756023 5.439309 11 6 0 1.462230 12.152980 4.199059 12 6 0 -0.086743 10.392949 5.137922 13 6 0 -0.044994 9.172814 4.182699 14 6 0 -1.330249 8.307964 4.366119 15 6 0 -1.303588 7.079383 3.446963 16 6 0 -1.463253 7.860844 5.798749 17 6 0 -2.194710 7.255929 8.035818 18 6 0 -0.876003 7.013149 7.769671 19 6 0 2.938084 4.698290 11.320499 20 6 0 0.107474 6.424451 8.696821 21 6 0 -0.143012 6.371985 10.074295 22 6 0 0.779584 5.803790 10.938401 23 6 0 1.975770 5.285770 10.427673 24 6 0 2.242427 5.340285 9.055340 25 6 0 1.310196 5.907567 8.199287 26 6 0 0.061078 9.664470 2.744108 27 6 0 1.175288 9.353168 1.965814 28 6 0 1.265834 9.842484 0.671811 29 6 0 0.286636 10.641006 0.103421 30 6 0 -0.829851 10.957613 0.870881 31 6 0 -0.920229 10.467505 2.162850 32 1 0 4.075925 11.808792 5.890946 33 1 0 0.774579 12.537125 3.457950 34 1 0 0.973774 7.975265 5.303789 35 1 0 -2.195503 8.928257 4.118773 36 1 0 -2.751227 7.051413 8.938370 37 1 0 -1.057122 6.792509 10.479340 38 1 0 0.584363 5.766304 12.004031 39 1 0 3.171435 4.937559 8.667892 40 1 0 1.505852 5.947282 7.134027 41 1 0 1.965602 8.736360 2.373615 42 1 0 0.399999 11.002630 -0.911418 43 1 0 -1.629126 11.578425 0.483680 44 1 0 -0.935008 11.038178 4.903695 45 1 0 -0.171298 10.052925 6.171594 46 1 0 -0.415660 6.478946 3.655550 47 1 0 -2.191456 6.465203 3.611197 48 1 0 -1.283132 7.386020 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828293 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660532 4.226026 4.800437 0.000000 5 N 5.455314 3.837919 5.507731 2.827899 0.000000 6 N 5.987609 5.140924 6.077560 3.061636 1.348119 7 N 7.641832 5.254078 5.409504 4.441215 2.188838 8 N 2.555509 5.214016 7.458546 2.799460 4.384252 9 N 9.343828 12.639392 13.278727 9.056829 10.180272 10 C 7.260405 5.787037 5.977165 4.017409 2.082106 11 C 6.584078 3.950089 5.078306 3.766977 1.345147 12 C 4.072512 2.987860 5.803165 2.416294 1.449831 13 C 4.022193 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882759 2.440620 3.840138 15 C 3.723258 3.831195 5.624514 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957838 4.272146 17 C 1.716959 6.252878 9.556528 5.014862 5.939468 18 C 2.539534 6.282293 8.832019 4.117940 5.355549 19 C 8.188716 11.525861 12.375051 8.027789 9.185383 20 C 3.984517 7.575307 9.555528 4.800610 6.068412 21 C 4.696664 8.645481 10.901281 6.118755 7.058829 22 C 6.071686 9.877486 11.715612 7.007388 7.969592 23 C 6.755367 10.156785 11.317499 6.807750 8.011203 24 C 6.293536 9.271109 10.030088 5.656622 7.155741 25 C 4.977569 7.949322 9.075951 4.519118 6.132074 26 C 5.240831 2.369259 3.620463 2.355752 2.961766 27 C 6.417441 3.621010 2.346358 2.650569 3.586590 28 C 7.575752 4.072224 1.343901 4.036242 4.584295 29 C 7.801858 3.615423 2.349607 4.946973 5.053891 30 C 6.868951 2.344342 3.607701 4.795079 4.629321 31 C 5.549092 1.353477 4.062833 3.679102 3.618575 32 H 8.065747 6.861150 6.599659 4.739239 3.123405 33 H 6.731986 3.330436 4.887438 4.255215 2.134246 34 H 4.165589 4.768276 5.749169 0.974498 3.208921 35 H 2.834426 2.249355 6.202198 3.358447 4.122685 36 H 2.452826 7.156023 10.634439 6.078575 6.864840 37 H 4.417729 8.637021 11.407233 6.614291 7.305249 38 H 6.771100 10.732133 12.757672 8.027884 8.818392 39 H 7.120637 9.729083 9.893943 5.846426 7.485809 40 H 4.918533 7.346102 8.078475 3.670590 5.633308 41 H 6.582506 4.511691 2.585901 2.263259 3.717594 42 H 8.834315 4.505986 2.589168 5.989950 6.016250 43 H 7.291846 2.556634 4.508647 5.761175 5.359286 44 H 4.094809 2.295673 6.138627 3.359554 2.079124 45 H 3.531332 3.836636 6.740431 2.705886 2.048143 46 H 4.207385 4.672462 5.544615 2.582439 5.136146 47 H 3.481046 4.401209 6.593697 3.918599 5.940818 48 H 4.619224 3.528216 4.881585 3.307317 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480325 6.441836 0.000000 9 N 9.224357 11.339617 7.628584 0.000000 10 C 1.319565 1.359512 5.768192 10.032850 0.000000 11 C 2.201651 1.320671 5.661012 11.374882 2.088868 12 C 2.435517 3.602599 3.348179 10.005464 3.474979 13 C 3.281342 4.363571 2.969783 10.016404 4.256142 14 C 4.615344 5.856758 2.477451 10.048910 5.712102 15 C 5.708720 6.853054 3.164480 10.350845 6.722528 16 C 4.747855 6.427218 1.301705 8.885668 6.006984 17 C 6.097686 8.073961 2.308074 7.753215 7.414785 18 C 5.302626 7.401915 1.381215 6.860045 6.610468 19 C 8.297981 10.464740 6.488042 1.157927 9.188296 20 C 5.691424 7.916750 2.466481 5.385890 6.925702 21 C 6.608892 8.853440 3.731780 4.830893 7.807620 22 C 7.330453 9.584696 4.877067 3.508253 8.428082 23 C 7.241109 9.463472 5.082471 2.596093 8.246317 24 C 6.413592 8.592194 4.250737 3.508555 7.413846 25 C 5.582819 7.776308 2.869318 4.832105 6.708892 26 C 3.968109 4.256289 4.434193 11.372071 4.565788 27 C 4.310890 4.309629 5.216639 11.585035 4.639622 28 C 5.374828 4.839122 6.565105 12.913737 5.453288 29 C 6.067260 5.297957 7.223639 13.977476 6.132266 30 C 5.829165 5.250742 6.683878 13.809341 6.075885 31 C 4.846882 4.747709 5.348166 12.568948 5.340557 32 H 2.099626 2.152036 6.400918 9.769800 1.080737 33 H 3.229958 2.150793 6.133802 12.303037 3.150014 34 H 3.214705 4.975881 1.978537 8.181332 4.337537 35 H 5.108551 6.101404 3.321216 10.943639 6.142865 36 H 6.974038 8.972890 3.350899 7.706300 8.280158 37 H 6.979231 9.173138 4.068965 5.637104 8.202601 38 H 8.164687 10.402218 5.836396 3.487595 9.234616 39 H 6.665157 8.738520 4.893292 3.488201 7.544598 40 H 5.159695 7.246076 2.520727 5.647899 6.256239 41 H 4.110455 4.391623 4.985142 10.808861 4.448990 42 H 7.003769 6.004667 8.298733 14.987765 6.940105 43 H 6.625946 5.928627 7.431463 14.701763 6.849226 44 H 3.264235 3.971108 4.035031 10.905888 4.128824 45 H 2.521488 4.196608 2.733609 9.136788 3.756163 46 H 5.583322 6.871480 2.968439 9.613113 6.584648 47 H 6.623797 7.853587 3.464599 10.531454 7.699784 48 H 6.029632 6.830790 4.169475 11.308891 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914049 2.551043 1.534591 0.000000 16 C 5.435061 2.956862 2.518798 1.506663 2.483359 17 C 7.216304 4.762586 4.810640 3.914174 4.677912 18 C 6.680904 4.355696 4.268619 3.669748 4.344309 19 C 10.414676 8.933252 8.936908 8.922545 9.254943 20 C 7.408190 5.334085 5.287159 4.936562 5.475495 21 C 8.397327 6.367032 6.524198 6.143355 6.765270 22 C 9.284231 7.446909 7.594061 7.342831 7.879618 23 C 9.285361 7.636668 7.628388 7.536965 7.918431 24 C 8.402678 6.804456 6.607815 6.599994 6.859488 25 C 7.418229 5.607321 5.350828 5.237082 5.548838 26 C 3.205119 2.506567 1.523982 2.531170 3.006492 27 C 3.592862 3.568772 2.536965 3.623759 3.675422 28 C 4.221189 4.698789 3.806975 4.768890 4.683815 29 C 4.521320 5.054418 4.348111 5.121328 5.137436 30 C 4.214179 4.367916 3.843129 4.414491 4.679881 31 C 3.558523 3.090520 2.553830 3.112255 3.643526 32 H 3.132467 4.460881 5.181550 6.618732 7.568324 33 H 1.081515 2.856863 3.537731 4.810496 5.840021 34 H 4.348830 2.645262 1.931025 2.509668 3.071935 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138813 5.719156 5.868599 4.950109 5.679084 37 H 8.632712 6.514257 6.807198 6.304178 7.042540 38 H 10.123136 8.306605 8.554160 8.274266 8.860697 39 H 8.657606 7.268954 6.956994 7.080256 7.202176 40 H 6.864883 5.126866 4.638914 4.612765 4.771692 41 H 3.906267 3.820707 2.739666 3.875078 3.819064 42 H 5.344961 6.099438 5.431047 6.173118 6.106518 43 H 4.867303 5.044429 4.688196 5.085134 5.397074 44 H 2.736064 1.091208 2.188960 2.810565 4.234381 45 H 3.312030 1.091442 2.178590 2.765464 4.188991 46 H 6.001378 4.198218 2.769875 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765107 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758812 10.319622 6.777512 27 C 4.886749 7.252603 6.585457 10.596484 7.417821 28 C 6.136799 8.537812 7.935504 11.943773 8.799178 29 C 6.574814 8.974338 8.560635 12.967995 9.573816 30 C 5.854490 8.179341 7.946963 12.750333 9.092495 31 C 4.506586 6.813977 6.585664 11.490560 7.752112 32 H 6.802741 8.040516 7.144886 9.018535 7.253459 33 H 5.688131 7.593720 7.199283 11.311400 8.078093 34 H 2.489413 4.245081 3.229229 7.127263 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818112 2.734896 2.724663 4.588571 2.160816 38 H 6.861877 5.068426 4.649419 2.673550 3.405616 39 H 6.185297 5.879614 4.636446 2.673580 3.405810 40 H 3.776277 4.027398 2.685768 4.597589 2.150692 41 H 4.924948 7.180558 6.337318 9.863998 6.984303 42 H 7.639952 10.041082 9.638747 13.993084 10.647232 43 H 6.488289 8.720015 8.631026 13.624696 9.850631 44 H 3.342995 5.069759 4.941474 9.816843 6.063089 45 H 2.571649 3.923355 3.505809 8.053049 4.429482 46 H 2.756881 4.791187 4.174120 8.553933 5.068634 47 H 2.695084 4.494723 4.395858 9.426956 5.581246 48 H 3.437676 5.711740 5.399179 10.229342 6.521011 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038269 9.086668 9.048549 7.955408 6.740445 27 C 8.739155 9.657224 9.422714 8.216045 7.123661 28 C 10.121063 11.043113 10.790944 9.565934 8.494023 29 C 10.854836 11.875961 11.752527 10.585822 9.433778 30 C 10.305463 11.423971 11.461831 10.391277 9.153595 31 C 8.942501 10.082157 10.175681 9.154081 7.887104 32 H 8.053491 8.508978 8.218416 7.430794 6.913910 33 H 9.089936 10.064540 10.129267 9.234710 8.168121 34 H 5.155137 6.041677 5.872951 4.756756 3.573858 35 H 6.798198 8.069743 8.394608 7.545758 6.169691 36 H 2.924848 4.245387 5.261180 5.279983 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326884 9.130287 8.762106 7.500360 6.509230 42 H 11.934137 12.945664 12.796114 11.610037 10.478219 43 H 11.013422 12.183985 12.307550 11.286128 10.016429 44 H 7.009688 8.170454 8.489827 7.732932 6.498080 45 H 5.364811 6.456142 6.741652 6.029182 4.846685 46 H 6.425423 7.411097 7.280401 6.125333 4.893935 47 H 6.780594 7.934259 8.075963 7.110798 5.798543 48 H 7.825695 8.926543 8.915965 7.805398 6.523567 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533508 5.463556 6.245186 7.015546 7.070516 33 H 3.044798 3.539013 3.907043 3.884098 3.429574 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742968 4.022190 4.969729 5.021710 4.065967 36 H 7.287387 8.326592 9.605355 10.008502 9.167031 37 H 8.326605 9.166283 10.530246 11.147928 10.474837 38 H 10.060602 10.676169 12.062291 12.863743 12.365141 39 H 8.192022 8.270432 9.572195 10.686512 10.632249 40 H 5.930957 6.198367 7.549201 8.540899 8.353796 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969184 4.034989 45 H 3.457247 4.471190 5.688343 6.113777 5.417537 46 H 3.347473 3.694249 4.800366 5.516665 5.290028 47 H 4.007625 4.731024 5.656754 5.990222 5.435535 48 H 2.667861 3.178203 3.938769 4.281102 3.911042 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972033 4.165193 0.000000 34 H 4.434412 4.966289 4.925177 0.000000 35 H 2.796648 7.125229 4.720381 3.515220 0.000000 36 H 7.805761 8.861685 8.518177 5.285765 5.201912 37 H 9.093313 8.518487 9.255034 5.684169 6.805449 38 H 11.009720 9.277525 10.904848 7.065719 8.938842 39 H 9.467713 7.466149 9.520600 5.037316 8.088521 40 H 7.143590 6.519803 7.581183 2.783090 5.628321 41 H 3.371841 5.124931 4.127970 3.185735 4.516325 42 H 3.388286 7.773962 4.646112 6.937072 6.028472 43 H 2.134547 7.863791 3.942484 6.556776 4.534101 44 H 2.799664 5.165071 2.694384 3.631111 2.580062 45 H 4.099122 4.604426 3.798657 2.526054 3.094569 46 H 4.288513 7.319740 6.177155 2.624155 3.062930 47 H 4.442088 8.545833 6.759369 3.894077 2.514813 48 H 3.111739 7.776603 5.647112 3.725567 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709134 2.464195 0.000000 39 H 6.294399 4.960129 4.302277 0.000000 40 H 4.753680 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866690 10.172215 7.450022 5.536411 42 H 11.070712 12.231013 13.937788 11.671723 9.566015 43 H 9.655814 11.097090 13.091936 11.581356 9.260938 44 H 5.955800 7.009168 8.973066 8.261332 6.070371 45 H 4.829095 5.474638 7.277600 6.600934 4.538217 46 H 5.804376 6.861042 8.438308 6.353478 4.009323 47 H 5.388484 6.968876 8.867542 7.527580 5.133094 48 H 6.710690 8.105467 9.918249 8.070920 5.680744 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966494 4.506684 0.000000 45 H 4.552398 7.169197 6.066695 1.778073 0.000000 46 H 3.522738 6.479677 6.126822 4.755438 4.377615 47 H 4.896008 6.910711 6.020184 4.915416 4.848548 48 H 3.518284 5.183656 4.622081 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925773437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000025 -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 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3025 2460. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000117 -0.000002915 -0.000001237 2 9 -0.000000978 -0.000001312 -0.000000241 3 9 0.000001040 0.000002913 0.000000880 4 8 0.000000514 0.000000836 0.000000264 5 7 -0.000002236 0.000000783 0.000000903 6 7 -0.000002007 0.000001440 0.000001183 7 7 -0.000002883 0.000001960 0.000001772 8 7 0.000000342 -0.000000903 -0.000000712 9 7 0.000001171 0.000001282 0.000000026 10 6 -0.000002566 0.000002436 0.000001640 11 6 -0.000002578 0.000001091 0.000001255 12 6 -0.000001285 -0.000000377 0.000000177 13 6 -0.000000310 0.000000047 0.000000007 14 6 0.000000732 -0.000001030 -0.000000541 15 6 0.000001775 -0.000000811 -0.000000822 16 6 0.000000558 -0.000001694 -0.000000638 17 6 0.000000074 -0.000002588 -0.000001077 18 6 0.000000525 -0.000001522 -0.000000783 19 6 0.000001180 0.000000803 0.000000082 20 6 0.000000679 -0.000000923 -0.000000582 21 6 0.000000260 -0.000001533 -0.000000616 22 6 0.000000450 -0.000000883 -0.000000624 23 6 0.000001020 0.000000142 -0.000000185 24 6 0.000001223 0.000000760 0.000000092 25 6 0.000001273 0.000000186 -0.000000259 26 6 -0.000000019 0.000000348 0.000000075 27 6 0.000000549 0.000001428 0.000000520 28 6 0.000000437 0.000001874 0.000000683 29 6 0.000000202 0.000001193 0.000000330 30 6 -0.000000420 0.000000065 0.000000273 31 6 -0.000000514 -0.000000247 0.000000026 32 1 -0.000002815 0.000002956 0.000002007 33 1 -0.000002537 0.000000855 0.000001013 34 1 0.000000474 0.000000556 0.000000084 35 1 0.000000107 -0.000001687 -0.000000778 36 1 0.000000007 -0.000003272 -0.000001379 37 1 -0.000000295 -0.000002272 -0.000000841 38 1 0.000000055 -0.000001287 -0.000000543 39 1 0.000001830 0.000001562 0.000000134 40 1 0.000001536 0.000000558 -0.000000208 41 1 0.000000843 0.000002068 0.000000588 42 1 0.000000118 0.000001498 0.000000610 43 1 -0.000000843 -0.000000461 0.000000042 44 1 -0.000001938 -0.000000872 0.000000090 45 1 -0.000001433 -0.000000569 0.000000198 46 1 0.000002292 -0.000000179 -0.000000724 47 1 0.000002298 -0.000001654 -0.000001328 48 1 0.000001976 -0.000000648 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 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 0.000000245 RMS 0.000000055 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 75 103 DE= -3.18D-12 DEPred=-8.20D-12 R= 3.88D-01 Trust test= 3.88D-01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 Eigenvalues --- 0.00136 0.00205 0.00260 0.00395 0.00503 Eigenvalues --- 0.00663 0.00855 0.00990 0.01316 0.01636 Eigenvalues --- 0.01753 0.01823 0.01927 0.02080 0.02105 Eigenvalues --- 0.02148 0.02150 0.02164 0.02190 0.02204 Eigenvalues --- 0.02210 0.02213 0.02228 0.02235 0.02242 Eigenvalues --- 0.02257 0.02268 0.02270 0.02287 0.02426 Eigenvalues --- 0.02493 0.02839 0.03082 0.03751 0.04451 Eigenvalues --- 0.04777 0.04911 0.05201 0.05475 0.05569 Eigenvalues --- 0.05664 0.05953 0.06735 0.07030 0.07769 Eigenvalues --- 0.07841 0.08504 0.08846 0.09389 0.12952 Eigenvalues --- 0.14281 0.14843 0.15468 0.15963 0.15964 Eigenvalues --- 0.15985 0.15996 0.16003 0.16004 0.16012 Eigenvalues --- 0.16017 0.16041 0.16207 0.17474 0.17754 Eigenvalues --- 0.19015 0.20135 0.21102 0.21971 0.22012 Eigenvalues --- 0.22894 0.22981 0.23310 0.23462 0.24036 Eigenvalues --- 0.24454 0.24534 0.24748 0.24790 0.24979 Eigenvalues --- 0.25068 0.25322 0.25873 0.26302 0.27203 Eigenvalues --- 0.27933 0.29358 0.30222 0.30666 0.30952 Eigenvalues --- 0.33332 0.34155 0.34327 0.34568 0.34614 Eigenvalues --- 0.34691 0.34781 0.35061 0.35368 0.35487 Eigenvalues --- 0.35490 0.35521 0.35541 0.35561 0.35610 Eigenvalues --- 0.35805 0.35986 0.36165 0.36586 0.37541 Eigenvalues --- 0.38805 0.39595 0.40224 0.42471 0.42633 Eigenvalues --- 0.42972 0.43664 0.45576 0.45850 0.46045 Eigenvalues --- 0.46711 0.46964 0.47175 0.47361 0.47886 Eigenvalues --- 0.48089 0.49495 0.50375 0.50920 0.52551 Eigenvalues --- 0.52851 0.53724 0.54496 0.56387 0.60028 Eigenvalues --- 0.64701 0.68191 1.30497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.19695069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36028908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 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 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 0.00000 0.00000 0.00002 0.00002 1.23696 D6 -0.88287 0.00000 0.00000 0.00002 0.00002 -0.88285 D7 -2.98106 -0.00000 0.00000 0.00002 0.00002 -2.98104 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 0.00000 0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07921 0.00000 0.00000 0.00000 0.00000 -3.07921 D13 0.07110 -0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57202 -0.00000 0.00000 -0.00001 -0.00001 -1.57203 D15 2.57298 -0.00000 0.00000 -0.00001 -0.00001 2.57297 D16 0.52034 -0.00000 0.00000 -0.00001 -0.00001 0.52033 D17 1.49285 -0.00000 0.00000 -0.00002 -0.00002 1.49283 D18 -0.64534 -0.00000 0.00000 -0.00002 -0.00002 -0.64535 D19 -2.69798 -0.00000 0.00000 -0.00002 -0.00002 -2.69799 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 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D24 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00506 D25 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12764 -0.00000 0.00000 -0.00001 -0.00001 -3.12765 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D30 0.94803 -0.00000 0.00000 -0.00000 -0.00000 0.94802 D31 3.07504 0.00000 0.00000 -0.00000 -0.00000 3.07504 D32 -1.09253 -0.00000 0.00000 -0.00000 -0.00000 -1.09253 D33 3.06865 -0.00000 0.00000 -0.00000 -0.00000 3.06865 D34 -1.08752 0.00000 0.00000 -0.00000 -0.00000 -1.08752 D35 1.02810 -0.00000 0.00000 -0.00000 -0.00000 1.02810 D36 -1.10938 -0.00000 0.00000 -0.00000 -0.00000 -1.10938 D37 1.01763 -0.00000 0.00000 -0.00000 -0.00000 1.01763 D38 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D39 -1.00986 -0.00000 0.00000 -0.00000 -0.00000 -1.00986 D40 1.11320 -0.00000 0.00000 -0.00000 -0.00000 1.11320 D41 -3.10521 -0.00000 0.00000 -0.00000 -0.00000 -3.10521 D42 -3.12552 -0.00000 0.00000 0.00000 0.00000 -3.12552 D43 -1.00245 -0.00000 0.00000 0.00000 0.00000 -1.00245 D44 1.06232 -0.00000 0.00000 -0.00000 -0.00000 1.06232 D45 1.05327 0.00000 0.00000 0.00000 0.00000 1.05327 D46 -3.10685 -0.00000 0.00000 0.00000 0.00000 -3.10685 D47 -1.04208 0.00000 0.00000 -0.00000 -0.00000 -1.04208 D48 -0.02086 -0.00000 0.00000 -0.00000 -0.00000 -0.02086 D49 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13084 D50 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 D51 -1.06187 0.00000 0.00000 0.00000 0.00000 -1.06187 D52 -2.12299 -0.00000 0.00000 -0.00000 -0.00000 -2.12299 D53 1.05022 -0.00000 0.00000 -0.00000 -0.00000 1.05022 D54 1.01285 0.00000 0.00000 -0.00000 -0.00000 1.01285 D55 3.10672 0.00000 0.00000 -0.00000 -0.00000 3.10672 D56 -1.08298 0.00000 0.00000 -0.00000 -0.00000 -1.08298 D57 -1.11988 -0.00000 0.00000 0.00000 0.00000 -1.11988 D58 0.97399 -0.00000 0.00000 -0.00000 -0.00000 0.97399 D59 3.06747 0.00000 0.00000 0.00000 0.00000 3.06748 D60 3.09460 -0.00000 0.00000 -0.00000 -0.00000 3.09460 D61 -1.09471 -0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99877 -0.00000 0.00000 -0.00000 -0.00000 0.99877 D63 2.35111 -0.00000 0.00000 -0.00004 -0.00004 2.35106 D64 -0.81286 -0.00000 0.00000 -0.00003 -0.00003 -0.81289 D65 -1.79293 -0.00000 0.00000 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D84 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11652 -0.00000 0.00000 -0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13871 0.00000 0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D92 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.537437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947520 6.664943 2 9 0 -2.011513 10.803127 2.889716 3 9 0 2.350446 9.529450 -0.057380 4 8 0 1.107025 8.410697 4.442230 5 7 0 1.134160 11.170716 5.057500 6 7 0 2.182697 10.901458 5.860927 7 7 0 2.701740 12.555611 4.412695 8 7 0 -0.483065 7.355951 6.490673 9 7 0 3.712685 4.224937 12.039341 10 6 0 3.095473 11.756060 5.439323 11 6 0 1.462217 12.152985 4.199043 12 6 0 -0.086759 10.392962 5.137916 13 6 0 -0.044996 9.172821 4.182701 14 6 0 -1.330245 8.307962 4.366122 15 6 0 -1.303571 7.079374 3.446975 16 6 0 -1.463249 7.860853 5.798755 17 6 0 -2.194693 7.255983 8.035840 18 6 0 -0.875997 7.013163 7.769678 19 6 0 2.938079 4.698244 11.320480 20 6 0 0.107477 6.424448 8.696821 21 6 0 -0.142999 6.371989 10.074298 22 6 0 0.779595 5.803781 10.938397 23 6 0 1.975767 5.285739 10.427660 24 6 0 2.242413 5.340245 9.055325 25 6 0 1.310186 5.907542 8.199279 26 6 0 0.061080 9.664468 2.744107 27 6 0 1.175297 9.353171 1.965822 28 6 0 1.265847 9.842480 0.671816 29 6 0 0.286645 10.640991 0.103416 30 6 0 -0.829849 10.957592 0.870868 31 6 0 -0.920231 10.467491 2.162838 32 1 0 4.075890 11.808843 5.890974 33 1 0 0.774574 12.537113 3.457917 34 1 0 0.973772 7.975275 5.303798 35 1 0 -2.195502 8.928247 4.118768 36 1 0 -2.751205 7.051494 8.938401 37 1 0 -1.057099 6.792529 10.479349 38 1 0 0.584382 5.766301 12.004029 39 1 0 3.171411 4.937502 8.667870 40 1 0 1.505833 5.947251 7.134017 41 1 0 1.965614 8.736372 2.373631 42 1 0 0.400011 11.002611 -0.911424 43 1 0 -1.629127 11.578396 0.483658 44 1 0 -0.935027 11.038183 4.903680 45 1 0 -0.171318 10.052943 6.171589 46 1 0 -0.415638 6.478946 3.655569 47 1 0 -2.191433 6.465188 3.611210 48 1 0 -1.283113 7.386003 2.398801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828275 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660520 4.226026 4.800437 0.000000 5 N 5.455268 3.837924 5.507731 2.827896 0.000000 6 N 5.987558 5.140930 6.077573 3.061644 1.348119 7 N 7.641787 5.254085 5.409494 4.441205 2.188838 8 N 2.555509 5.214026 7.458544 2.799463 4.384271 9 N 9.343829 12.639409 13.278712 9.056828 10.180312 10 C 7.260355 5.787044 5.977173 4.017409 2.082106 11 C 6.584037 3.950095 5.078289 3.766964 1.345147 12 C 4.072471 2.987861 5.803164 2.416293 1.449831 13 C 4.022176 2.863023 4.882991 1.405468 2.479368 14 C 2.842628 2.978213 5.882761 2.440621 3.840137 15 C 3.723285 3.831195 5.624518 2.928126 5.027464 16 C 1.734122 4.173737 7.184901 2.957836 4.272141 17 C 1.716959 6.252869 9.556524 5.014852 5.939437 18 C 2.539534 6.282297 8.832014 4.117935 5.355548 19 C 8.188717 11.525877 12.375038 8.027788 9.185420 20 C 3.984518 7.575316 9.555521 4.800607 6.068426 21 C 4.696665 8.645492 10.901271 6.118747 7.058837 22 C 6.071687 9.877500 11.715600 7.007382 7.969609 23 C 6.755368 10.156800 11.317488 6.807749 8.011235 24 C 6.293537 9.271122 10.030080 5.656627 7.155783 25 C 4.977570 7.949333 9.075945 4.519123 6.132109 26 C 5.240820 2.369259 3.620463 2.355752 2.961768 27 C 6.417434 3.621010 2.346358 2.650569 3.586591 28 C 7.575748 4.072224 1.343901 4.036242 4.584296 29 C 7.801852 3.615423 2.349607 4.946973 5.053893 30 C 6.868942 2.344342 3.607701 4.795079 4.629324 31 C 5.549079 1.353477 4.062833 3.679102 3.618578 32 H 8.065696 6.861158 6.599675 4.739242 3.123406 33 H 6.731951 3.330441 4.887404 4.255197 2.134246 34 H 4.165575 4.768277 5.749167 0.974499 3.208930 35 H 2.834423 2.249355 6.202201 3.358447 4.122685 36 H 2.452825 7.156010 10.634434 6.078563 6.864798 37 H 4.417729 8.637033 11.407224 6.614280 7.305244 38 H 6.771100 10.732147 12.757659 8.027876 8.818403 39 H 7.120637 9.729097 9.893936 5.846436 7.485862 40 H 4.918535 7.346111 8.078472 3.670604 5.633352 41 H 6.582501 4.511692 2.585901 2.263259 3.717593 42 H 8.834311 4.505986 2.589167 5.989950 6.016252 43 H 7.291836 2.556634 4.508647 5.761175 5.359289 44 H 4.094765 2.295675 6.138625 3.359553 2.079124 45 H 3.531280 3.836637 6.740430 2.705885 2.048142 46 H 4.207413 4.672461 5.544617 2.582440 5.136145 47 H 3.481088 4.401210 6.593703 3.918600 5.940818 48 H 4.619247 3.528215 4.881592 3.307320 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480345 6.441850 0.000000 9 N 9.224402 11.339659 7.628583 0.000000 10 C 1.319565 1.359512 5.768208 10.032895 0.000000 11 C 2.201651 1.320671 5.661026 11.374920 2.088868 12 C 2.435517 3.602599 3.348200 10.005497 3.474979 13 C 3.281348 4.363568 2.969790 10.016412 4.256145 14 C 4.615347 5.856756 2.477449 10.048906 5.712103 15 C 5.708726 6.853050 3.164462 10.350816 6.722531 16 C 4.747849 6.427211 1.301705 8.885667 6.006977 17 C 6.097646 8.073926 2.308074 7.753217 7.414745 18 C 5.302620 7.401910 1.381215 6.860045 6.610461 19 C 8.298023 10.464777 6.488041 1.157927 9.188337 20 C 5.691437 7.916760 2.466481 5.385890 6.925713 21 C 6.608891 8.853443 3.731782 4.830892 7.807618 22 C 7.330465 9.584708 4.877068 3.508254 8.428091 23 C 7.241145 9.463503 5.082471 2.596092 8.246351 24 C 6.413645 8.592235 4.250735 3.508555 7.413897 25 C 5.582864 7.776340 2.869316 4.832105 6.708932 26 C 3.968120 4.256287 4.434196 11.372075 4.565796 27 C 4.310904 4.309622 5.216639 11.585029 4.639630 28 C 5.374841 4.839116 6.565105 12.913730 5.453296 29 C 6.067271 5.297956 7.223641 13.977474 6.132275 30 C 5.829175 5.250745 6.683882 13.809346 6.075894 31 C 4.846891 4.747712 5.348172 12.568957 5.340566 32 H 2.099626 2.152036 6.400934 9.769850 1.080737 33 H 3.229958 2.150793 6.133816 12.303072 3.150014 34 H 3.214723 4.975883 1.978537 8.181333 4.337547 35 H 5.108552 6.101405 3.321218 10.943640 6.142866 36 H 6.973985 8.972844 3.350900 7.706304 8.280104 37 H 6.979212 9.173128 4.068968 5.637104 8.202582 38 H 8.164690 10.402225 5.836397 3.487596 9.234617 39 H 6.665228 8.738575 4.893289 3.488200 7.544668 40 H 5.159756 7.246117 2.520723 5.647899 6.256293 41 H 4.110469 4.391612 4.985140 10.808850 4.448996 42 H 7.003780 6.004666 8.298734 14.987761 6.940115 43 H 6.625954 5.928633 7.431468 14.701772 6.849236 44 H 3.264233 3.971111 4.035052 10.905925 4.128824 45 H 2.521483 4.196608 2.733635 9.136828 3.756161 46 H 5.583329 6.871473 2.968416 9.613076 6.584649 47 H 6.623801 7.853583 3.464576 10.531416 7.699786 48 H 6.029642 6.830788 4.169460 11.308862 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339661 1.550137 0.000000 14 C 4.754993 2.547381 1.559965 0.000000 15 C 5.827239 3.914048 2.551043 1.534591 0.000000 16 C 5.435055 2.956858 2.518796 1.506663 2.483360 17 C 7.216275 4.762561 4.810629 3.914174 4.677925 18 C 6.680902 4.355699 4.268617 3.669747 4.344303 19 C 10.414710 8.933284 8.936916 8.922541 9.254915 20 C 7.408202 5.334101 5.287162 4.936560 5.475479 21 C 8.397336 6.367044 6.524199 6.143355 6.765259 22 C 9.284248 7.446928 7.594064 7.342829 7.879602 23 C 9.285390 7.636697 7.628395 7.536962 7.918406 24 C 8.402715 6.804490 6.607825 6.599989 6.859458 25 C 7.418258 5.607351 5.350837 5.237077 5.548811 26 C 3.205112 2.506568 1.523982 2.531171 3.006493 27 C 3.592849 3.568771 2.536965 3.623761 3.675425 28 C 4.221175 4.698789 3.806975 4.768892 4.683819 29 C 4.521311 5.054417 4.348111 5.121330 5.137439 30 C 4.214177 4.367916 3.843129 4.414492 4.679884 31 C 3.558522 3.090520 2.553830 3.112256 3.643527 32 H 3.132467 4.460881 5.181555 6.618734 7.568329 33 H 1.081515 2.856864 3.537720 4.810490 5.840010 34 H 4.348830 2.645270 1.931026 2.509663 3.071925 35 H 4.876914 2.762399 2.165313 1.092981 2.159902 36 H 8.138775 5.719123 5.868585 4.950109 5.679101 37 H 8.632710 6.514260 6.807197 6.304180 7.042536 38 H 10.123148 8.306620 8.554161 8.274265 8.860683 39 H 8.657653 7.268995 6.957007 7.080250 7.202140 40 H 6.864919 5.126901 4.638927 4.612758 4.771660 41 H 3.906249 3.820706 2.739666 3.875079 3.819067 42 H 5.344952 6.099437 5.431047 6.173120 6.106522 43 H 4.867304 5.044429 4.688196 5.085135 5.397076 44 H 2.736069 1.091209 2.188960 2.810565 4.234381 45 H 3.312032 1.091442 2.178589 2.765462 4.188989 46 H 6.001368 4.198217 2.769874 2.164876 1.091994 47 H 6.785701 4.710403 3.502152 2.169643 1.092016 48 H 5.788076 4.239790 2.812108 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535416 1.474245 4.227964 0.000000 21 C 4.715935 3.024269 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315442 5.195711 4.263968 1.438166 2.789798 24 C 5.539914 4.939364 3.765107 2.455004 2.421152 25 C 4.155704 3.758881 2.487237 3.722141 1.400446 26 C 3.861021 6.236325 5.758811 10.319626 6.777513 27 C 4.886749 7.252596 6.585453 10.596479 7.417817 28 C 6.136800 8.537807 7.935501 11.943767 8.799174 29 C 6.574814 8.974334 8.560634 12.967994 9.573816 30 C 5.854491 8.179336 7.946964 12.750338 9.092498 31 C 4.506586 6.813970 6.585665 11.490568 7.752116 32 H 6.802734 8.040472 7.144877 9.018579 7.253468 33 H 5.688126 7.593698 7.199284 11.311433 8.078106 34 H 2.489407 4.245069 3.229222 7.127264 3.829901 35 H 2.120821 4.259099 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601518 2.936598 37 H 4.818115 2.734894 2.724664 4.588570 2.160816 38 H 6.861878 5.068426 4.649419 2.673551 3.405616 39 H 6.185295 5.879617 4.636446 2.673580 3.405810 40 H 3.776274 4.027402 2.685768 4.597588 2.150692 41 H 4.924947 7.180551 6.337312 9.863988 6.984296 42 H 7.639953 10.041078 9.638746 13.993081 10.647231 43 H 6.488289 8.720010 8.631028 13.624704 9.850635 44 H 3.342994 5.069736 4.941479 9.816878 6.063108 45 H 2.571643 3.923323 3.505812 8.053088 4.429503 46 H 2.756882 4.791200 4.174112 8.553898 5.068613 47 H 2.695085 4.494743 4.395851 9.426920 5.581226 48 H 3.437677 5.711751 5.399174 10.229315 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038269 9.086669 9.048552 7.955413 6.740449 27 C 8.739149 9.657217 9.422710 8.216043 7.123660 28 C 10.121058 11.043107 10.790939 9.565930 8.494021 29 C 10.854835 11.875959 11.752526 10.585821 9.433778 30 C 10.305466 11.423976 11.461836 10.391282 9.153598 31 C 8.942506 10.082163 10.175688 9.154089 7.887110 32 H 8.053484 8.508984 8.218450 7.430849 6.913953 33 H 9.089949 10.064559 10.129295 9.234741 8.168145 34 H 5.155130 6.041672 5.872952 4.756763 3.573864 35 H 6.798202 8.069747 8.394610 7.545757 6.169690 36 H 2.924847 4.245388 5.261184 5.279988 4.283670 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326873 9.130276 8.762097 7.500355 6.509226 42 H 11.934136 12.945662 12.796111 11.610035 10.478218 43 H 11.013429 12.183993 12.307558 11.286134 10.016434 44 H 7.009705 8.170477 8.489859 7.732968 6.498110 45 H 5.364825 6.456165 6.741687 6.029225 4.846723 46 H 6.425406 7.411073 7.280369 6.125295 4.893901 47 H 6.780580 7.934238 8.075930 7.110758 5.798506 48 H 7.825685 8.926528 8.915941 7.805369 6.523541 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533518 5.463569 6.245201 7.015560 7.070529 33 H 3.044781 3.538985 3.907013 3.884073 3.429560 34 H 3.199750 3.616807 5.002701 5.884059 5.638984 35 H 2.742968 4.022191 4.969731 5.021712 4.065969 36 H 7.287377 8.326584 9.605349 10.008495 9.167023 37 H 8.326604 9.166276 10.530241 11.147928 10.474842 38 H 10.060602 10.676161 12.062283 12.863741 12.365146 39 H 8.192029 8.270433 9.572192 10.686512 10.632254 40 H 5.930963 6.198370 7.549201 8.540900 8.353800 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969183 4.034989 45 H 3.457247 4.471189 5.688343 6.113776 5.417537 46 H 3.347472 3.694250 4.800368 5.516667 5.290028 47 H 4.007627 4.731027 5.656759 5.990227 5.435539 48 H 2.667863 3.178207 3.938775 4.281107 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376476 0.000000 33 H 2.972024 4.165193 0.000000 34 H 4.434412 4.966302 4.925172 0.000000 35 H 2.796649 7.125230 4.720380 3.515217 0.000000 36 H 7.805751 8.861626 8.518147 5.285751 5.201910 37 H 9.093318 8.518461 9.255041 5.684158 6.805457 38 H 11.009726 9.277520 10.904866 7.065712 8.938848 39 H 9.467721 7.466229 9.520637 5.037327 8.088518 40 H 7.143597 6.519863 7.581209 2.783105 5.628317 41 H 3.371841 5.124944 4.127940 3.185733 4.516326 42 H 3.388286 7.773977 4.646088 6.937071 6.028474 43 H 2.134547 7.863803 3.942478 6.556776 4.534103 44 H 2.799665 5.165071 2.694393 3.631118 2.580061 45 H 4.099123 4.604423 3.798662 2.526063 3.094566 46 H 4.288513 7.319744 6.177139 2.624141 3.062930 47 H 4.442090 8.545836 6.759361 3.894065 2.514814 48 H 3.111740 7.776613 5.647100 3.725558 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304687 0.000000 38 H 4.709134 2.464194 0.000000 39 H 6.294405 4.960129 4.302276 0.000000 40 H 4.753686 4.298182 4.959721 2.479203 0.000000 41 H 8.257324 8.866678 10.172201 7.450020 5.536412 42 H 11.070706 12.231013 13.937785 11.671721 9.566014 43 H 9.655805 11.097098 13.091945 11.581363 9.260942 44 H 5.955768 7.009177 8.973088 8.261372 6.070403 45 H 4.829054 5.474641 7.277618 6.600984 4.538261 46 H 5.804395 6.861033 8.438287 6.353434 4.009283 47 H 5.388512 6.968873 8.867525 7.527531 5.133050 48 H 6.710705 8.105465 9.918235 8.070885 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966492 4.506684 0.000000 45 H 4.552397 7.169196 6.066694 1.778073 0.000000 46 H 3.522739 6.479680 6.126823 4.755438 4.377613 47 H 4.896010 6.910717 6.020188 4.915417 4.848545 48 H 3.518289 5.183661 4.622083 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927466156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000037 0.000014 -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 4.22D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2613 502. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 -0.000000101 -0.000003065 -0.000001356 2 9 -0.000000828 -0.000001367 -0.000000223 3 9 0.000001121 0.000002851 0.000000805 4 8 0.000000570 0.000000630 0.000000215 5 7 -0.000001749 0.000000925 0.000000926 6 7 -0.000001941 0.000001076 0.000000913 7 7 -0.000002739 0.000002144 0.000001620 8 7 0.000000656 -0.000000775 -0.000000034 9 7 0.000001268 0.000001316 0.000000171 10 6 -0.000002846 0.000002316 0.000001834 11 6 -0.000002845 0.000001212 0.000001379 12 6 -0.000001504 -0.000000432 0.000000233 13 6 -0.000000302 0.000000237 0.000000074 14 6 0.000000671 -0.000001050 -0.000000746 15 6 0.000001841 -0.000000748 -0.000000762 16 6 0.000000440 -0.000001542 -0.000000816 17 6 0.000000311 -0.000002793 -0.000001189 18 6 0.000000520 -0.000001549 -0.000000751 19 6 0.000001406 0.000000549 0.000000214 20 6 0.000000600 -0.000000923 -0.000000528 21 6 0.000000122 -0.000001350 -0.000000989 22 6 0.000000260 -0.000000870 -0.000000374 23 6 0.000000893 0.000000275 -0.000000244 24 6 0.000001419 0.000000773 -0.000000267 25 6 0.000000939 0.000000249 -0.000000253 26 6 -0.000000083 0.000000378 0.000000146 27 6 0.000000706 0.000001408 0.000000300 28 6 0.000000296 0.000001899 0.000000860 29 6 0.000000190 0.000001163 0.000000332 30 6 -0.000000299 0.000000113 0.000000157 31 6 -0.000000769 -0.000000156 0.000000145 32 1 -0.000002777 0.000002932 0.000001954 33 1 -0.000002574 0.000000904 0.000001038 34 1 0.000000466 0.000000575 0.000000080 35 1 0.000000071 -0.000001672 -0.000000803 36 1 0.000000076 -0.000003346 -0.000001422 37 1 -0.000000247 -0.000002306 -0.000000868 38 1 0.000000076 -0.000001325 -0.000000478 39 1 0.000001886 0.000001577 0.000000161 40 1 0.000001535 0.000000576 -0.000000160 41 1 0.000000821 0.000002019 0.000000579 42 1 0.000000107 0.000001506 0.000000627 43 1 -0.000000813 -0.000000440 0.000000068 44 1 -0.000001934 -0.000000871 0.000000076 45 1 -0.000001458 -0.000000563 0.000000206 46 1 0.000002316 -0.000000217 -0.000000716 47 1 0.000002266 -0.000001633 -0.000001314 48 1 0.000001962 -0.000000609 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003346 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000129 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 75 104 DE= 6.68D-11 DEPred=-1.54D-11 R=-4.35D+00 Trust test=-4.35D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 Eigenvalues --- 0.00032 0.00235 0.00303 0.00455 0.00686 Eigenvalues --- 0.00746 0.01054 0.01181 0.01292 0.01641 Eigenvalues --- 0.01783 0.01844 0.01998 0.02097 0.02134 Eigenvalues --- 0.02146 0.02153 0.02164 0.02193 0.02204 Eigenvalues --- 0.02211 0.02216 0.02225 0.02234 0.02241 Eigenvalues --- 0.02267 0.02270 0.02278 0.02387 0.02434 Eigenvalues --- 0.02497 0.02893 0.03362 0.03774 0.04535 Eigenvalues --- 0.04864 0.05066 0.05311 0.05547 0.05608 Eigenvalues --- 0.05701 0.06055 0.06727 0.07239 0.07888 Eigenvalues --- 0.08490 0.08749 0.09036 0.09675 0.13215 Eigenvalues --- 0.14251 0.14782 0.15648 0.15956 0.15973 Eigenvalues --- 0.15985 0.15996 0.16003 0.16006 0.16014 Eigenvalues --- 0.16020 0.16034 0.16216 0.17534 0.17813 Eigenvalues --- 0.19031 0.20367 0.21614 0.22007 0.22105 Eigenvalues --- 0.22886 0.22938 0.23408 0.23816 0.24034 Eigenvalues --- 0.24444 0.24564 0.24785 0.24807 0.25050 Eigenvalues --- 0.25099 0.25622 0.25913 0.26189 0.27573 Eigenvalues --- 0.27960 0.29386 0.30553 0.30658 0.31555 Eigenvalues --- 0.33318 0.34215 0.34431 0.34586 0.34619 Eigenvalues --- 0.34678 0.34836 0.35050 0.35388 0.35490 Eigenvalues --- 0.35509 0.35531 0.35550 0.35600 0.35659 Eigenvalues --- 0.35803 0.35997 0.36131 0.36998 0.37859 Eigenvalues --- 0.39036 0.39870 0.40320 0.42524 0.42842 Eigenvalues --- 0.42943 0.43973 0.45744 0.45845 0.45973 Eigenvalues --- 0.46866 0.46971 0.47305 0.47597 0.48073 Eigenvalues --- 0.48225 0.49707 0.50255 0.52468 0.52531 Eigenvalues --- 0.53723 0.54276 0.54505 0.56442 0.60084 Eigenvalues --- 0.64727 0.68433 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.59965882D-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: 0.31815 0.68185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 -0.00000 0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90237 0.00000 -0.00000 0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 0.00000 1.85969 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 0.00000 -0.00000 2.24749 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 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 0.00000 2.07961 A54 2.08636 -0.00000 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Maximum Force 0.000001 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=-2.779658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947471 6.664923 2 9 0 -2.011505 10.803144 2.889733 3 9 0 2.350430 9.529450 -0.057391 4 8 0 1.107020 8.410680 4.442219 5 7 0 1.134176 11.170697 5.057503 6 7 0 2.182718 10.901424 5.860918 7 7 0 2.701759 12.555591 4.412702 8 7 0 -0.483066 7.355957 6.490672 9 7 0 3.712696 4.224993 12.039361 10 6 0 3.095495 11.756025 5.439318 11 6 0 1.462232 12.152974 4.199055 12 6 0 -0.086747 10.392950 5.137920 13 6 0 -0.044996 9.172814 4.182698 14 6 0 -1.330250 8.307963 4.366119 15 6 0 -1.303588 7.079382 3.446963 16 6 0 -1.463254 7.860844 5.798749 17 6 0 -2.194707 7.255939 8.035822 18 6 0 -0.876003 7.013150 7.769671 19 6 0 2.938087 4.698288 11.320496 20 6 0 0.107474 6.424450 8.696820 21 6 0 -0.143009 6.371986 10.074295 22 6 0 0.779588 5.803791 10.938399 23 6 0 1.975772 5.285768 10.427670 24 6 0 2.242426 5.340280 9.055337 25 6 0 1.310195 5.907563 8.199284 26 6 0 0.061077 9.664469 2.744107 27 6 0 1.175289 9.353167 1.965815 28 6 0 1.265837 9.842484 0.671813 29 6 0 0.286639 10.641007 0.103421 30 6 0 -0.829849 10.957612 0.870880 31 6 0 -0.920230 10.467503 2.162848 32 1 0 4.075916 11.808798 5.890961 33 1 0 0.774585 12.537115 3.457939 34 1 0 0.973771 7.975264 5.303790 35 1 0 -2.195504 8.928256 4.118772 36 1 0 -2.751223 7.051430 8.938376 37 1 0 -1.057118 6.792512 10.479340 38 1 0 0.584369 5.766308 12.004030 39 1 0 3.171432 4.937552 8.667887 40 1 0 1.505849 5.947276 7.134024 41 1 0 1.965603 8.736360 2.373617 42 1 0 0.400003 11.002632 -0.911417 43 1 0 -1.629124 11.578424 0.483678 44 1 0 -0.935012 11.038178 4.903690 45 1 0 -0.171305 10.052927 6.171592 46 1 0 -0.415658 6.478946 3.655551 47 1 0 -2.191454 6.465200 3.611198 48 1 0 -1.283132 7.386017 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828290 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660529 4.226026 4.800437 0.000000 5 N 5.455303 3.837920 5.507731 2.827898 0.000000 6 N 5.987595 5.140925 6.077567 3.061640 1.348119 7 N 7.641822 5.254080 5.409499 4.441210 2.188838 8 N 2.555509 5.214018 7.458545 2.799460 4.384255 9 N 9.343829 12.639392 13.278721 9.056826 10.180271 10 C 7.260391 5.787039 5.977170 4.017409 2.082106 11 C 6.584070 3.950091 5.078298 3.766971 1.345147 12 C 4.072503 2.987858 5.803164 2.416294 1.449831 13 C 4.022189 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723264 3.831195 5.624516 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957837 4.272144 17 C 1.716959 6.252876 9.556527 5.014859 5.939460 18 C 2.539534 6.282294 8.832018 4.117938 5.355547 19 C 8.188717 11.525861 12.375046 8.027786 9.185383 20 C 3.984518 7.575308 9.555526 4.800607 6.068411 21 C 4.696665 8.645482 10.901278 6.118752 7.058827 22 C 6.071686 9.877487 11.715608 7.007385 7.969590 23 C 6.755367 10.156786 11.317495 6.807748 8.011203 24 C 6.293537 9.271110 10.030085 5.656621 7.155743 25 C 4.977570 7.949323 9.075948 4.519117 6.132076 26 C 5.240829 2.369259 3.620463 2.355752 2.961767 27 C 6.417440 3.621010 2.346358 2.650569 3.586591 28 C 7.575752 4.072224 1.343901 4.036242 4.584295 29 C 7.801858 3.615423 2.349607 4.946973 5.053891 30 C 6.868950 2.344342 3.607701 4.795079 4.629321 31 C 5.549090 1.353477 4.062833 3.679102 3.618575 32 H 8.065733 6.861152 6.599668 4.739241 3.123406 33 H 6.731981 3.330438 4.887420 4.255207 2.134246 34 H 4.165585 4.768275 5.749169 0.974499 3.208922 35 H 2.834425 2.249355 6.202200 3.358447 4.122684 36 H 2.452826 7.156020 10.634438 6.078571 6.864828 37 H 4.417729 8.637023 11.407231 6.614288 7.305245 38 H 6.771100 10.732134 12.757668 8.027880 8.818388 39 H 7.120637 9.729084 9.893940 5.846426 7.485813 40 H 4.918535 7.346104 8.078474 3.670591 5.633313 41 H 6.582505 4.511691 2.585901 2.263259 3.717595 42 H 8.834316 4.505986 2.589167 5.989950 6.016249 43 H 7.291845 2.556634 4.508647 5.761175 5.359285 44 H 4.094801 2.295670 6.138625 3.359553 2.079124 45 H 3.531319 3.836634 6.740430 2.705886 2.048142 46 H 4.207392 4.672461 5.544615 2.582439 5.136145 47 H 3.481055 4.401210 6.593700 3.918599 5.940818 48 H 4.619228 3.528215 4.881589 3.307319 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480327 6.441837 0.000000 9 N 9.224354 11.339611 7.628584 0.000000 10 C 1.319565 1.359512 5.768193 10.032844 0.000000 11 C 2.201651 1.320671 5.661013 11.374879 2.088868 12 C 2.435517 3.602599 3.348184 10.005466 3.474979 13 C 3.281345 4.363570 2.969785 10.016403 4.256144 14 C 4.615345 5.856757 2.477451 10.048910 5.712102 15 C 5.708722 6.853051 3.164477 10.350842 6.722530 16 C 4.747852 6.427216 1.301705 8.885668 6.006981 17 C 6.097673 8.073951 2.308074 7.753216 7.414772 18 C 5.302621 7.401910 1.381215 6.860046 6.610462 19 C 8.297979 10.464734 6.488042 1.157927 9.188290 20 C 5.691421 7.916746 2.466481 5.385890 6.925697 21 C 6.608884 8.853434 3.731781 4.830893 7.807611 22 C 7.330446 9.584689 4.877067 3.508253 8.428073 23 C 7.241107 9.463467 5.082471 2.596093 8.246312 24 C 6.413595 8.592191 4.250737 3.508555 7.413846 25 C 5.582822 7.776306 2.869318 4.832105 6.708891 26 C 3.968114 4.256289 4.434193 11.372069 4.565793 27 C 4.310898 4.309626 5.216639 11.585031 4.639627 28 C 5.374834 4.839119 6.565105 12.913732 5.453292 29 C 6.067265 5.297955 7.223640 13.977473 6.132270 30 C 5.829168 5.250742 6.683879 13.809339 6.075888 31 C 4.846885 4.747710 5.348167 12.568947 5.340561 32 H 2.099626 2.152036 6.400919 9.769792 1.080737 33 H 3.229959 2.150793 6.133804 12.303035 3.150014 34 H 3.214709 4.975879 1.978536 8.181330 4.337538 35 H 5.108551 6.101404 3.321216 10.943639 6.142865 36 H 6.974021 8.972877 3.350899 7.706303 8.280141 37 H 6.979221 9.173131 4.068965 5.637104 8.202590 38 H 8.164678 10.402210 5.836396 3.487596 9.234604 39 H 6.665163 8.738519 4.893292 3.488200 7.544601 40 H 5.159703 7.246076 2.520727 5.647899 6.256243 41 H 4.110463 4.391619 4.985141 10.808856 4.448995 42 H 7.003773 6.004665 8.298733 14.987761 6.940109 43 H 6.625948 5.928628 7.431464 14.701762 6.849229 44 H 3.264235 3.971109 4.035037 10.905892 4.128824 45 H 2.521485 4.196608 2.733615 9.136793 3.756162 46 H 5.583325 6.871475 2.968435 9.613110 6.584648 47 H 6.623798 7.853585 3.464594 10.531451 7.699785 48 H 6.029637 6.830789 4.169473 11.308889 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827242 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956861 2.518798 1.506663 2.483359 17 C 7.216297 4.762580 4.810637 3.914174 4.677915 18 C 6.680901 4.355696 4.268618 3.669748 4.344309 19 C 10.414673 8.933255 8.936908 8.922545 9.254941 20 C 7.408188 5.334087 5.287159 4.936562 5.475493 21 C 8.397325 6.367033 6.524198 6.143355 6.765270 22 C 9.284228 7.446910 7.594060 7.342830 7.879617 23 C 9.285359 7.636671 7.628388 7.536965 7.918429 24 C 8.402677 6.804460 6.607815 6.599994 6.859485 25 C 7.418229 5.607325 5.350829 5.237082 5.548836 26 C 3.205116 2.506567 1.523982 2.531170 3.006492 27 C 3.592856 3.568772 2.536965 3.623760 3.675423 28 C 4.221182 4.698788 3.806975 4.768891 4.683817 29 C 4.521314 5.054416 4.348111 5.121329 5.137438 30 C 4.214176 4.367914 3.843129 4.414492 4.679883 31 C 3.558522 3.090518 2.553830 3.112255 3.643526 32 H 3.132467 4.460881 5.181553 6.618732 7.568326 33 H 1.081515 2.856864 3.537727 4.810494 5.840015 34 H 4.348827 2.645264 1.931026 2.509667 3.071933 35 H 4.876913 2.762398 2.165313 1.092981 2.159902 36 H 8.138803 5.719148 5.868595 4.950108 5.679088 37 H 8.632709 6.514257 6.807197 6.304179 7.042540 38 H 10.123131 8.306605 8.554158 8.274265 8.860697 39 H 8.657607 7.268960 6.956995 7.080256 7.202172 40 H 6.864885 5.126872 4.638916 4.612764 4.771689 41 H 3.906260 3.820707 2.739666 3.875078 3.819065 42 H 5.344955 6.099436 5.431047 6.173119 6.106520 43 H 4.867301 5.044427 4.688195 5.085135 5.397075 44 H 2.736066 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765463 4.188990 46 H 6.001372 4.198217 2.769873 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169644 1.092016 48 H 5.788079 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765107 2.455004 2.421152 25 C 4.155706 3.758879 2.487237 3.722142 1.400446 26 C 3.861022 6.236331 5.758812 10.319621 6.777512 27 C 4.886749 7.252601 6.585456 10.596481 7.417819 28 C 6.136800 8.537811 7.935503 11.943769 8.799176 29 C 6.574815 8.974338 8.560635 12.967993 9.573816 30 C 5.854491 8.179341 7.946964 12.750331 9.092495 31 C 4.506587 6.813975 6.585665 11.490559 7.752112 32 H 6.802738 8.040501 7.144879 9.018528 7.253453 33 H 5.688130 7.593717 7.199283 11.311399 8.078093 34 H 2.489411 4.245077 3.229226 7.127261 3.829902 35 H 2.120821 4.259099 4.328716 9.803632 5.703619 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818113 2.734896 2.724663 4.588570 2.160816 38 H 6.861877 5.068426 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027400 2.685769 4.597589 2.150692 41 H 4.924948 7.180556 6.337316 9.863994 6.984301 42 H 7.639954 10.041082 9.638748 13.993081 10.647232 43 H 6.488290 8.720014 8.631027 13.624695 9.850631 44 H 3.342996 5.069755 4.941476 9.816847 6.063093 45 H 2.571647 3.923347 3.505809 8.053054 4.429485 46 H 2.756882 4.791191 4.174120 8.553931 5.068632 47 H 2.695084 4.494728 4.395858 9.426953 5.581244 48 H 3.437676 5.711743 5.399179 10.229340 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038268 9.086667 9.048547 7.955408 6.740445 27 C 8.739153 9.657221 9.422711 8.216043 7.123660 28 C 10.121061 11.043110 10.790941 9.565932 8.494022 29 C 10.854835 11.875959 11.752525 10.585820 9.433777 30 C 10.305462 11.423970 11.461830 10.391276 9.153595 31 C 8.942501 10.082157 10.175681 9.154081 7.887104 32 H 8.053479 8.508967 8.218409 7.430793 6.913909 33 H 9.089937 10.064540 10.129266 9.234709 8.168121 34 H 5.155134 6.041674 5.872950 4.756756 3.573857 35 H 6.798198 8.069744 8.394608 7.545758 6.169691 36 H 2.924848 4.245388 5.261182 5.279985 4.283667 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326880 9.130283 8.762103 7.500357 6.509228 42 H 11.934136 12.945662 12.796111 11.610036 10.478218 43 H 11.013422 12.183985 12.307549 11.286128 10.016429 44 H 7.009691 8.170457 8.489831 7.732938 6.498085 45 H 5.364812 6.456144 6.741657 6.029189 4.846691 46 H 6.425422 7.411095 7.280399 6.125329 4.893931 47 H 6.780593 7.934257 8.075960 7.110794 5.798538 48 H 7.825694 8.926542 8.915963 7.805396 6.523565 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533513 5.463564 6.245194 7.015552 7.070521 33 H 3.044790 3.539000 3.907027 3.884084 3.429565 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742968 4.022190 4.969731 5.021712 4.065969 36 H 7.287385 8.326590 9.605354 10.008501 9.167029 37 H 8.326604 9.166281 10.530245 11.147928 10.474838 38 H 10.060600 10.676166 12.062287 12.863741 12.365140 39 H 8.192022 8.270431 9.572192 10.686510 10.632248 40 H 5.930958 6.198367 7.549201 8.540899 8.353797 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917541 4.969181 4.034986 45 H 3.457247 4.471190 5.688342 6.113775 5.417535 46 H 3.347471 3.694248 4.800365 5.516665 5.290028 47 H 4.007626 4.731025 5.656756 5.990225 5.435538 48 H 2.667861 3.178204 3.938772 4.281105 3.911044 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972028 4.165193 0.000000 34 H 4.434412 4.966292 4.925173 0.000000 35 H 2.796649 7.125229 4.720381 3.515219 0.000000 36 H 7.805759 8.861665 8.518172 5.285761 5.201911 37 H 9.093313 8.518473 9.255036 5.684165 6.805450 38 H 11.009720 9.277510 10.904847 7.065716 8.938843 39 H 9.467713 7.466152 9.520599 5.037317 8.088521 40 H 7.143592 6.519808 7.581183 2.783092 5.628321 41 H 3.371841 5.124940 4.127956 3.185735 4.516326 42 H 3.388286 7.773969 4.646098 6.937072 6.028474 43 H 2.134547 7.863795 3.942479 6.556776 4.534103 44 H 2.799662 5.165071 2.694389 3.631113 2.580060 45 H 4.099121 4.604424 3.798660 2.526057 3.094566 46 H 4.288512 7.319742 6.177147 2.624152 3.062930 47 H 4.442089 8.545835 6.759366 3.894074 2.514814 48 H 3.111739 7.776608 5.647106 3.725566 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709135 2.464195 0.000000 39 H 6.294401 4.960128 4.302276 0.000000 40 H 4.753683 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866687 10.172211 7.450020 5.536410 42 H 11.070711 12.231013 13.937785 11.671722 9.566015 43 H 9.655812 11.097091 13.091936 11.581356 9.260939 44 H 5.955793 7.009170 8.973069 8.261338 6.070377 45 H 4.829084 5.474638 7.277601 6.600942 4.538225 46 H 5.804381 6.861042 8.438307 6.353474 4.009319 47 H 5.388491 6.968876 8.867541 7.527574 5.133089 48 H 6.710694 8.105468 9.918248 8.070917 5.680741 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966490 4.506680 0.000000 45 H 4.552399 7.169195 6.066692 1.778074 0.000000 46 H 3.522737 6.479678 6.126823 4.755437 4.377615 47 H 4.896008 6.910715 6.020187 4.915416 4.848547 48 H 3.518286 5.183659 4.622082 4.442295 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928568545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000033 -0.000012 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 3.11D-15 for 1360. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3090 1529. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000134 -0.000002948 -0.000001262 2 9 -0.000001021 -0.000001317 -0.000000270 3 9 0.000001036 0.000002901 0.000000898 4 8 0.000000430 0.000000858 0.000000261 5 7 -0.000002120 0.000000792 0.000000822 6 7 -0.000002024 0.000001377 0.000001219 7 7 -0.000002972 0.000002146 0.000001749 8 7 0.000000565 -0.000000892 -0.000000624 9 7 0.000001261 0.000001245 0.000000138 10 6 -0.000002575 0.000002287 0.000001614 11 6 -0.000002481 0.000001195 0.000001188 12 6 -0.000001409 -0.000000325 0.000000272 13 6 -0.000000113 0.000000043 0.000000027 14 6 0.000000564 -0.000001117 -0.000000571 15 6 0.000001839 -0.000000882 -0.000000875 16 6 0.000000369 -0.000001509 -0.000000767 17 6 0.000000130 -0.000002615 -0.000001094 18 6 0.000000437 -0.000001522 -0.000000722 19 6 0.000001203 0.000000751 0.000000040 20 6 0.000000636 -0.000000934 -0.000000547 21 6 0.000000213 -0.000001416 -0.000000613 22 6 0.000000365 -0.000000880 -0.000000476 23 6 0.000000921 0.000000214 -0.000000178 24 6 0.000001350 0.000000739 -0.000000129 25 6 0.000001230 0.000000123 -0.000000288 26 6 0.000000010 0.000000407 0.000000129 27 6 0.000000453 0.000001484 0.000000515 28 6 0.000000536 0.000001843 0.000000613 29 6 0.000000071 0.000001198 0.000000452 30 6 -0.000000447 0.000000099 0.000000180 31 6 -0.000000398 -0.000000306 0.000000019 32 1 -0.000002817 0.000002937 0.000002015 33 1 -0.000002562 0.000000817 0.000001080 34 1 0.000000520 0.000000563 0.000000060 35 1 0.000000123 -0.000001772 -0.000000752 36 1 0.000000040 -0.000003319 -0.000001358 37 1 -0.000000284 -0.000002252 -0.000000865 38 1 0.000000053 -0.000001282 -0.000000550 39 1 0.000001839 0.000001551 0.000000131 40 1 0.000001518 0.000000564 -0.000000202 41 1 0.000000863 0.000002037 0.000000599 42 1 0.000000130 0.000001508 0.000000588 43 1 -0.000000823 -0.000000457 0.000000037 44 1 -0.000001825 -0.000000915 0.000000170 45 1 -0.000001477 -0.000000566 0.000000175 46 1 0.000002255 -0.000000190 -0.000000730 47 1 0.000002295 -0.000001635 -0.000001323 48 1 0.000001957 -0.000000629 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 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 0.000000139 RMS 0.000000030 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= -2.00D-11 DEPred=-2.78D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00094 0.00144 0.00243 0.00383 0.00448 Eigenvalues --- 0.00731 0.01004 0.01035 0.01190 0.01532 Eigenvalues --- 0.01742 0.01830 0.01884 0.02008 0.02101 Eigenvalues --- 0.02131 0.02150 0.02160 0.02191 0.02204 Eigenvalues --- 0.02209 0.02212 0.02225 0.02233 0.02238 Eigenvalues --- 0.02264 0.02270 0.02278 0.02294 0.02412 Eigenvalues --- 0.02494 0.02701 0.02989 0.03777 0.04533 Eigenvalues --- 0.04818 0.05002 0.05241 0.05336 0.05612 Eigenvalues --- 0.05674 0.05937 0.06710 0.06896 0.07777 Eigenvalues --- 0.08333 0.08605 0.08782 0.09384 0.12949 Eigenvalues --- 0.13933 0.14707 0.15642 0.15955 0.15984 Eigenvalues --- 0.15990 0.15996 0.16003 0.16005 0.16010 Eigenvalues --- 0.16016 0.16045 0.16209 0.17620 0.17863 Eigenvalues --- 0.18919 0.20226 0.21222 0.21943 0.22038 Eigenvalues --- 0.22905 0.23010 0.23185 0.23401 0.24222 Eigenvalues --- 0.24373 0.24555 0.24767 0.24827 0.25072 Eigenvalues --- 0.25120 0.25315 0.25899 0.26144 0.27673 Eigenvalues --- 0.28037 0.29402 0.30461 0.30657 0.31325 Eigenvalues --- 0.33494 0.34185 0.34456 0.34613 0.34639 Eigenvalues --- 0.34729 0.34854 0.35034 0.35380 0.35490 Eigenvalues --- 0.35497 0.35528 0.35552 0.35603 0.35624 Eigenvalues --- 0.35800 0.36022 0.36217 0.36901 0.37787 Eigenvalues --- 0.39001 0.39962 0.40292 0.42502 0.42679 Eigenvalues --- 0.42868 0.43944 0.45618 0.45815 0.45899 Eigenvalues --- 0.46779 0.46973 0.47211 0.47536 0.48068 Eigenvalues --- 0.48482 0.50255 0.50535 0.51856 0.52582 Eigenvalues --- 0.53306 0.53751 0.54583 0.56622 0.60121 Eigenvalues --- 0.64885 0.68567 1.30600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.18294256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80830 0.19170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.234754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947460 6.664917 2 9 0 -2.011509 10.803136 2.889729 3 9 0 2.350438 9.529462 -0.057385 4 8 0 1.107024 8.410688 4.442222 5 7 0 1.134168 11.170705 5.057506 6 7 0 2.182713 10.901432 5.860918 7 7 0 2.701744 12.555608 4.412710 8 7 0 -0.483062 7.355957 6.490671 9 7 0 3.712688 4.224977 12.039359 10 6 0 3.095486 11.756039 5.439321 11 6 0 1.462218 12.152989 4.199064 12 6 0 -0.086752 10.392953 5.137921 13 6 0 -0.044994 9.172817 4.182700 14 6 0 -1.330244 8.307960 4.366117 15 6 0 -1.303574 7.079378 3.446962 16 6 0 -1.463250 7.860840 5.798747 17 6 0 -2.194706 7.255930 8.035818 18 6 0 -0.876001 7.013147 7.769669 19 6 0 2.938082 4.698277 11.320494 20 6 0 0.107475 6.424447 8.696819 21 6 0 -0.142986 6.372032 10.074299 22 6 0 0.779609 5.803833 10.938404 23 6 0 1.975769 5.285760 10.427668 24 6 0 2.242401 5.340225 9.055329 25 6 0 1.310172 5.907512 8.199277 26 6 0 0.061080 9.664472 2.744109 27 6 0 1.175295 9.353176 1.965819 28 6 0 1.265842 9.842491 0.671816 29 6 0 0.286640 10.641006 0.103421 30 6 0 -0.829851 10.957607 0.870877 31 6 0 -0.920230 10.467500 2.162847 32 1 0 4.075908 11.808813 5.890962 33 1 0 0.774568 12.537130 3.457951 34 1 0 0.973777 7.975272 5.303794 35 1 0 -2.195501 8.928248 4.118767 36 1 0 -2.751222 7.051413 8.938370 37 1 0 -1.057075 6.792599 10.479347 38 1 0 0.584408 5.766386 12.004040 39 1 0 3.171389 4.937459 8.667876 40 1 0 1.505807 5.947189 7.134012 41 1 0 1.965611 8.736374 2.373624 42 1 0 0.400004 11.002629 -0.911418 43 1 0 -1.629129 11.578413 0.483673 44 1 0 -0.935018 11.038179 4.903687 45 1 0 -0.171313 10.052931 6.171594 46 1 0 -0.415644 6.478945 3.655554 47 1 0 -2.191440 6.465195 3.611193 48 1 0 -1.283115 7.386014 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828290 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660530 4.226026 4.800437 0.000000 5 N 5.455305 3.837923 5.507731 2.827898 0.000000 6 N 5.987599 5.140927 6.077561 3.061634 1.348119 7 N 7.641824 5.254082 5.409504 4.441212 2.188838 8 N 2.555509 5.214018 7.458545 2.799460 4.384256 9 N 9.343827 12.639397 13.278724 9.056829 10.180284 10 C 7.260395 5.787041 5.977167 4.017407 2.082106 11 C 6.584071 3.950094 5.078306 3.766975 1.345147 12 C 4.072506 2.987860 5.803165 2.416294 1.449831 13 C 4.022190 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882760 2.440620 3.840137 15 C 3.723263 3.831195 5.624514 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957838 4.272145 17 C 1.716959 6.252877 9.556527 5.014860 5.939462 18 C 2.539533 6.282294 8.832017 4.117938 5.355548 19 C 8.188715 11.525865 12.375048 8.027789 9.185394 20 C 3.984517 7.575309 9.555526 4.800608 6.068415 21 C 4.696666 8.645468 10.901263 6.118736 7.058796 22 C 6.071687 9.877476 11.715596 7.007372 7.969566 23 C 6.755365 10.156788 11.317496 6.807749 8.011211 24 C 6.293533 9.271126 10.030101 5.656640 7.155785 25 C 4.977565 7.949340 9.075965 4.519139 6.132121 26 C 5.240830 2.369259 3.620463 2.355751 2.961767 27 C 6.417440 3.621010 2.346358 2.650569 3.586590 28 C 7.575752 4.072224 1.343901 4.036242 4.584296 29 C 7.801857 3.615423 2.349607 4.946973 5.053893 30 C 6.868949 2.344342 3.607701 4.795079 4.629324 31 C 5.549090 1.353477 4.062833 3.679102 3.618577 32 H 8.065737 6.861154 6.599661 4.739237 3.123406 33 H 6.731981 3.330441 4.887435 4.255213 2.134246 34 H 4.165587 4.768276 5.749169 0.974498 3.208921 35 H 2.834426 2.249354 6.202198 3.358447 4.122686 36 H 2.452828 7.156023 10.634438 6.078572 6.864832 37 H 4.417732 8.636994 11.407203 6.614258 7.305184 38 H 6.771103 10.732115 12.757647 8.027860 8.818346 39 H 7.120632 9.729110 9.893969 5.846458 7.485880 40 H 4.918526 7.346133 8.078506 3.670638 5.633392 41 H 6.582506 4.511692 2.585901 2.263259 3.717592 42 H 8.834314 4.505986 2.589167 5.989950 6.016253 43 H 7.291844 2.556634 4.508647 5.761175 5.359290 44 H 4.094805 2.295672 6.138622 3.359553 2.079123 45 H 3.531321 3.836635 6.740432 2.705889 2.048143 46 H 4.207389 4.672462 5.544617 2.582440 5.136146 47 H 3.481054 4.401207 6.593698 3.918599 5.940818 48 H 4.619229 3.528216 4.881585 3.307316 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480327 6.441839 0.000000 9 N 9.224370 11.339630 7.628583 0.000000 10 C 1.319565 1.359512 5.768194 10.032863 0.000000 11 C 2.201651 1.320671 5.661015 11.374894 2.088868 12 C 2.435518 3.602599 3.348185 10.005475 3.474979 13 C 3.281341 4.363570 2.969784 10.016406 4.256142 14 C 4.615343 5.856758 2.477450 10.048908 5.712101 15 C 5.708719 6.853053 3.164475 10.350835 6.722527 16 C 4.747853 6.427217 1.301705 8.885667 6.006982 17 C 6.097677 8.073953 2.308075 7.753214 7.414776 18 C 5.302623 7.401912 1.381215 6.860044 6.610465 19 C 8.297993 10.464751 6.488041 1.157927 9.188307 20 C 5.691426 7.916752 2.466481 5.385889 6.925704 21 C 6.608851 8.853400 3.731775 4.830893 7.807577 22 C 7.330421 9.584662 4.877063 3.508254 8.428046 23 C 7.241118 9.463480 5.082470 2.596093 8.246326 24 C 6.413645 8.592244 4.250740 3.508555 7.413901 25 C 5.582874 7.776359 2.869323 4.832105 6.708948 26 C 3.968110 4.256290 4.434193 11.372072 4.565790 27 C 4.310891 4.309628 5.216639 11.585033 4.639622 28 C 5.374829 4.839123 6.565104 12.913735 5.453290 29 C 6.067263 5.297961 7.223638 13.977476 6.132270 30 C 5.829168 5.250747 6.683878 13.809343 6.075890 31 C 4.846884 4.747713 5.348167 12.568951 5.340561 32 H 2.099626 2.152036 6.400920 9.769815 1.080737 33 H 3.229958 2.150793 6.133806 12.303048 3.150014 34 H 3.214704 4.975880 1.978537 8.181332 4.337535 35 H 5.108551 6.101405 3.321216 10.943639 6.142866 36 H 6.974028 8.972881 3.350899 7.706296 8.280147 37 H 6.979156 9.173063 4.068955 5.637106 8.202522 38 H 8.164632 10.402160 5.836391 3.487595 9.234554 39 H 6.665243 8.738604 4.893298 3.488200 7.544691 40 H 5.159795 7.246168 2.520737 5.647900 6.256340 41 H 4.110454 4.391619 4.985141 10.808858 4.448988 42 H 7.003772 6.004672 8.298732 14.987764 6.940110 43 H 6.625950 5.928634 7.431463 14.701766 6.849232 44 H 3.264236 3.971106 4.035039 10.905902 4.128823 45 H 2.521490 4.196608 2.733618 9.136804 3.756165 46 H 5.583321 6.871479 2.968431 9.613100 6.584647 47 H 6.623796 7.853586 3.464594 10.531443 7.699784 48 H 6.029631 6.830789 4.169470 11.308880 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547381 1.559965 0.000000 15 C 5.827245 3.914049 2.551043 1.534591 0.000000 16 C 5.435061 2.956862 2.518798 1.506663 2.483359 17 C 7.216298 4.762582 4.810638 3.914175 4.677914 18 C 6.680903 4.355697 4.268618 3.669747 4.344306 19 C 10.414686 8.933262 8.936910 8.922543 9.254933 20 C 7.408192 5.334090 5.287159 4.936561 5.475490 21 C 8.397293 6.367009 6.524181 6.143349 6.765271 22 C 9.284203 7.446892 7.594048 7.342825 7.879617 23 C 9.285369 7.636677 7.628389 7.536963 7.918422 24 C 8.402722 6.804491 6.607833 6.599996 6.859473 25 C 7.418275 5.607360 5.350849 5.237085 5.548823 26 C 3.205120 2.506567 1.523982 2.531170 3.006492 27 C 3.592862 3.568771 2.536965 3.623760 3.675423 28 C 4.221190 4.698789 3.806975 4.768890 4.683815 29 C 4.521323 5.054418 4.348111 5.121328 5.137435 30 C 4.214184 4.367916 3.843129 4.414490 4.679880 31 C 3.558527 3.090519 2.553830 3.112254 3.643525 32 H 3.132467 4.460882 5.181550 6.618731 7.568323 33 H 1.081515 2.856863 3.537731 4.810497 5.840021 34 H 4.348829 2.645263 1.931026 2.509668 3.071934 35 H 4.876915 2.762400 2.165313 1.092981 2.159902 36 H 8.138807 5.719152 5.868597 4.950109 5.679087 37 H 8.632646 6.514208 6.807166 6.304167 7.042545 38 H 10.123087 8.306573 8.554138 8.274258 8.860700 39 H 8.657680 7.269008 6.957024 7.080262 7.202156 40 H 6.864967 5.126933 4.638955 4.612772 4.771667 41 H 3.906263 3.820706 2.739666 3.875079 3.819066 42 H 5.344965 6.099437 5.431047 6.173117 6.106517 43 H 4.867309 5.044430 4.688196 5.085133 5.397072 44 H 2.736062 1.091209 2.188959 2.810566 4.234381 45 H 3.312030 1.091442 2.178590 2.765464 4.188991 46 H 6.001378 4.198219 2.769875 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239788 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455047 2.421080 23 C 6.315441 5.195707 4.263967 1.438166 2.789797 24 C 5.539917 4.939357 3.765106 2.455004 2.421152 25 C 4.155708 3.758872 2.487236 3.722141 1.400446 26 C 3.861022 6.236332 5.758811 10.319623 6.777512 27 C 4.886750 7.252602 6.585455 10.596483 7.417819 28 C 6.136799 8.537811 7.935502 11.943772 8.799176 29 C 6.574813 8.974337 8.560633 12.967995 9.573816 30 C 5.854490 8.179340 7.946963 12.750334 9.092495 31 C 4.506586 6.813976 6.585664 11.490562 7.752112 32 H 6.802739 8.040506 7.144882 9.018547 7.253460 33 H 5.688131 7.593716 7.199283 11.311410 8.078096 34 H 2.489413 4.245079 3.229226 7.127263 3.829903 35 H 2.120821 4.259100 4.328715 9.803632 5.703619 36 H 3.488736 1.079879 2.209928 6.601510 2.936594 37 H 4.818105 2.734907 2.724662 4.588572 2.160815 38 H 6.861873 5.068432 4.649419 2.673550 3.405616 39 H 6.185301 5.879607 4.636445 2.673579 3.405810 40 H 3.776281 4.027388 2.685766 4.597589 2.150691 41 H 4.924949 7.180557 6.337316 9.863996 6.984301 42 H 7.639952 10.041081 9.638746 13.993083 10.647231 43 H 6.488288 8.720014 8.631026 13.624698 9.850631 44 H 3.342999 5.069760 4.941479 9.816857 6.063098 45 H 2.571649 3.923349 3.505812 8.053064 4.429490 46 H 2.756880 4.791187 4.174115 8.553921 5.068626 47 H 2.695084 4.494728 4.395857 9.426946 5.581242 48 H 3.437676 5.711742 5.399177 10.229332 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038252 9.086654 9.048549 7.955424 6.740463 27 C 8.739138 9.657208 9.422713 8.216060 7.123678 28 C 10.121046 11.043098 10.790943 9.565948 8.494039 29 C 10.854820 11.875946 11.752527 10.585836 9.433794 30 C 10.305447 11.423958 11.461832 10.391292 9.153611 31 C 8.942485 10.082145 10.175682 9.154097 7.887121 32 H 8.053444 8.508938 8.218424 7.430854 6.913969 33 H 9.089906 10.064516 10.129274 9.234750 8.168163 34 H 5.155120 6.041662 5.872951 4.756773 3.573880 35 H 6.798192 8.069739 8.394608 7.545762 6.169696 36 H 2.924857 4.245392 5.261176 5.279973 4.283654 37 H 1.084666 2.135837 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326865 9.130271 8.762104 7.500374 6.509247 42 H 11.934121 12.945650 12.796113 11.610051 10.478234 43 H 11.013407 12.183973 12.307551 11.286143 10.016445 44 H 7.009670 8.170442 8.489839 7.732968 6.498118 45 H 5.364786 6.456126 6.741665 6.029224 4.846731 46 H 6.425423 7.411093 7.280390 6.125313 4.893914 47 H 6.780603 7.934264 8.075954 7.110775 5.798518 48 H 7.825694 8.926540 8.915956 7.805384 6.523553 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533509 5.463557 6.245189 7.015551 7.070521 33 H 3.044798 3.539011 3.907043 3.884100 3.429578 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022190 4.969729 5.021709 4.065966 36 H 7.287386 8.326591 9.605355 10.008502 9.167031 37 H 8.326574 9.166253 10.530216 11.147898 10.474808 38 H 10.060580 10.676145 12.062267 12.863720 12.365120 39 H 8.192051 8.270460 9.572222 10.686539 10.632276 40 H 5.930993 6.198403 7.549234 8.540930 8.353827 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990454 4.917539 4.969180 4.034985 45 H 3.457247 4.471191 5.688344 6.113777 5.417537 46 H 3.347474 3.694252 4.800367 5.516666 5.290028 47 H 4.007625 4.731025 5.656754 5.990221 5.435533 48 H 2.667860 3.178202 3.938769 4.281101 3.911041 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972037 4.165193 0.000000 34 H 4.434412 4.966288 4.925176 0.000000 35 H 2.796647 7.125229 4.720383 3.515220 0.000000 36 H 7.805761 8.861673 8.518173 5.285762 5.201914 37 H 9.093283 8.518403 9.254974 5.684138 6.805438 38 H 11.009700 9.277457 10.904804 7.065697 8.938836 39 H 9.467740 7.466251 9.520665 5.037346 8.088529 40 H 7.143623 6.519909 7.581256 2.783141 5.628330 41 H 3.371840 5.124929 4.127965 3.185735 4.516326 42 H 3.388286 7.773968 4.646114 6.937072 6.028471 43 H 2.134547 7.863797 3.942490 6.556776 4.534100 44 H 2.799661 5.165071 2.694381 3.631113 2.580063 45 H 4.099121 4.604428 3.798656 2.526059 3.094567 46 H 4.288514 7.319739 6.177156 2.624153 3.062930 47 H 4.442086 8.545832 6.759370 3.894077 2.514813 48 H 3.111738 7.776602 5.647112 3.725565 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304718 0.000000 38 H 4.709145 2.464197 0.000000 39 H 6.294385 4.960129 4.302276 0.000000 40 H 4.753663 4.298180 4.959722 2.479205 0.000000 41 H 8.257330 8.866659 10.172190 7.450051 5.536448 42 H 11.070712 12.230984 13.937765 11.671749 9.566045 43 H 9.655814 11.097061 13.091916 11.581383 9.260968 44 H 5.955801 7.009125 8.973041 8.261385 6.070433 45 H 4.829088 5.474585 7.277569 6.600995 4.538292 46 H 5.804376 6.861047 8.438309 6.353452 4.009290 47 H 5.388490 6.968897 8.867555 7.527546 5.133052 48 H 6.710693 8.105469 9.918248 8.070902 5.680724 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966489 4.506681 0.000000 45 H 4.552399 7.169197 6.066693 1.778074 0.000000 46 H 3.522741 6.479678 6.126822 4.755439 4.377616 47 H 4.896009 6.910709 6.020181 4.915417 4.848548 48 H 3.518284 5.183654 4.622079 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924128892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000030 0.000007 -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 3.89D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2834 2387. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000135 -0.000002840 -0.000001123 2 9 -0.000000832 -0.000001374 -0.000000278 3 9 0.000001082 0.000002880 0.000000867 4 8 0.000000682 0.000000781 0.000000207 5 7 -0.000001801 0.000000866 0.000001068 6 7 -0.000002061 0.000001371 0.000001173 7 7 -0.000002764 0.000002259 0.000001755 8 7 0.000000446 -0.000000922 -0.000000461 9 7 0.000001375 0.000001257 0.000000218 10 6 -0.000002801 0.000002165 0.000001676 11 6 -0.000002711 0.000000989 0.000001070 12 6 -0.000001433 -0.000000215 0.000000219 13 6 -0.000000389 -0.000000053 0.000000079 14 6 0.000000590 -0.000001033 -0.000000726 15 6 0.000001716 -0.000000749 -0.000000854 16 6 0.000000749 -0.000001726 -0.000000674 17 6 0.000000225 -0.000002647 -0.000001153 18 6 0.000000530 -0.000001509 -0.000000751 19 6 0.000000690 0.000000957 -0.000000343 20 6 0.000000596 -0.000000857 -0.000000779 21 6 0.000000131 -0.000001564 -0.000000554 22 6 0.000000379 -0.000000919 -0.000000512 23 6 0.000001388 0.000000016 -0.000000134 24 6 0.000001339 0.000000758 0.000000243 25 6 0.000001289 0.000000284 -0.000000291 26 6 -0.000000026 0.000000328 0.000000102 27 6 0.000000663 0.000001398 0.000000396 28 6 0.000000408 0.000001903 0.000000715 29 6 0.000000210 0.000001160 0.000000353 30 6 -0.000000362 0.000000111 0.000000238 31 6 -0.000000823 -0.000000119 0.000000044 32 1 -0.000002797 0.000002953 0.000001991 33 1 -0.000002566 0.000000913 0.000000999 34 1 0.000000427 0.000000515 0.000000115 35 1 0.000000115 -0.000001683 -0.000000767 36 1 -0.000000042 -0.000003242 -0.000001435 37 1 -0.000000271 -0.000002398 -0.000000818 38 1 -0.000000022 -0.000001315 -0.000000527 39 1 0.000001846 0.000001636 0.000000089 40 1 0.000001605 0.000000579 -0.000000160 41 1 0.000000826 0.000002026 0.000000589 42 1 0.000000111 0.000001512 0.000000614 43 1 -0.000000826 -0.000000450 0.000000060 44 1 -0.000001991 -0.000000919 0.000000191 45 1 -0.000001430 -0.000000614 0.000000152 46 1 0.000002363 -0.000000222 -0.000000694 47 1 0.000002340 -0.000001610 -0.000001324 48 1 0.000001958 -0.000000638 -0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003242 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000100 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 75 106 DE= 1.36D-11 DEPred=-1.23D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00024 0.00184 0.00288 0.00460 0.00707 Eigenvalues --- 0.00871 0.00932 0.01092 0.01238 0.01663 Eigenvalues --- 0.01774 0.01846 0.01978 0.01985 0.02100 Eigenvalues --- 0.02137 0.02153 0.02161 0.02189 0.02203 Eigenvalues --- 0.02211 0.02215 0.02231 0.02233 0.02237 Eigenvalues --- 0.02262 0.02270 0.02281 0.02423 0.02441 Eigenvalues --- 0.02502 0.02779 0.02995 0.03747 0.04559 Eigenvalues --- 0.04711 0.05118 0.05324 0.05569 0.05609 Eigenvalues --- 0.05712 0.05971 0.06711 0.06966 0.07736 Eigenvalues --- 0.08563 0.08727 0.09252 0.10475 0.13004 Eigenvalues --- 0.13940 0.14931 0.15825 0.15954 0.15981 Eigenvalues --- 0.15994 0.15997 0.16003 0.16006 0.16016 Eigenvalues --- 0.16030 0.16065 0.16256 0.17221 0.17825 Eigenvalues --- 0.18916 0.20376 0.21366 0.22020 0.22145 Eigenvalues --- 0.22908 0.23034 0.23204 0.23593 0.24116 Eigenvalues --- 0.24343 0.24554 0.24783 0.24869 0.25076 Eigenvalues --- 0.25184 0.25490 0.25846 0.25912 0.27823 Eigenvalues --- 0.28125 0.29450 0.30552 0.30776 0.32030 Eigenvalues --- 0.33505 0.34246 0.34528 0.34614 0.34688 Eigenvalues --- 0.34739 0.34952 0.35039 0.35385 0.35490 Eigenvalues --- 0.35502 0.35530 0.35553 0.35607 0.35691 Eigenvalues --- 0.35805 0.36028 0.36196 0.37263 0.38327 Eigenvalues --- 0.39488 0.40098 0.41054 0.42522 0.42759 Eigenvalues --- 0.43016 0.44227 0.45710 0.45844 0.45986 Eigenvalues --- 0.46927 0.46995 0.47317 0.47636 0.48077 Eigenvalues --- 0.48580 0.50181 0.50406 0.52460 0.52729 Eigenvalues --- 0.53705 0.54443 0.56389 0.60107 0.63531 Eigenvalues --- 0.65479 0.70057 1.30733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.83390183D-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= 2.40079807D-04 Quartic linear search produced a step of -0.51954. Iteration 1 RMS(Cart)= 0.00006249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54196 0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 0.00000 2.64385 R40 2.62100 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 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 0.00000 2.11155 A5 2.25557 0.00000 0.00000 -0.00000 -0.00000 2.25557 A6 1.79081 -0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14316 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 1.90236 0.00000 0.00000 -0.00001 -0.00000 1.90236 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85970 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 -0.00000 0.00001 0.00001 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 -0.00000 0.00000 0.00000 1.91253 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 -0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 -0.00000 0.00001 0.00001 1.92737 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00001 -0.00001 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 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0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 -0.00000 0.00000 0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 -0.00000 0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 0.00000 0.00000 2.06236 A76 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0.00003 -3.12761 D28 0.01258 0.00000 -0.00000 0.00000 0.00000 0.01258 D29 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D30 0.94802 -0.00000 0.00000 -0.00003 -0.00003 0.94800 D31 3.07504 -0.00000 0.00000 -0.00003 -0.00003 3.07501 D32 -1.09253 -0.00000 0.00000 -0.00003 -0.00003 -1.09256 D33 3.06865 0.00000 0.00000 -0.00004 -0.00004 3.06861 D34 -1.08752 -0.00000 0.00000 -0.00004 -0.00004 -1.08756 D35 1.02810 0.00000 0.00000 -0.00004 -0.00004 1.02805 D36 -1.10939 0.00000 0.00000 -0.00004 -0.00004 -1.10942 D37 1.01763 0.00000 0.00000 -0.00003 -0.00003 1.01759 D38 3.13324 0.00000 0.00000 -0.00004 -0.00004 3.13321 D39 -1.00986 0.00000 -0.00000 -0.00001 -0.00001 -1.00987 D40 1.11320 -0.00000 -0.00000 -0.00002 -0.00002 1.11319 D41 -3.10521 0.00000 -0.00000 -0.00001 -0.00001 -3.10522 D42 -3.12552 0.00000 -0.00000 -0.00002 -0.00002 -3.12553 D43 -1.00245 -0.00000 -0.00000 -0.00002 -0.00002 -1.00247 D44 1.06232 0.00000 -0.00000 -0.00002 -0.00002 1.06230 D45 1.05327 0.00000 -0.00000 -0.00001 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0.00122 -0.00000 -0.00000 0.00001 0.00001 0.00123 D83 0.00793 -0.00000 -0.00000 0.00000 0.00000 0.00793 D84 -3.14152 0.00000 -0.00000 0.00001 0.00000 -3.14151 D85 0.00694 0.00000 -0.00000 0.00001 0.00001 0.00695 D86 3.13932 0.00000 -0.00000 0.00001 0.00001 3.13932 D87 -3.11652 -0.00000 -0.00000 0.00001 0.00001 -3.11651 D88 0.01585 -0.00000 -0.00000 0.00001 0.00000 0.01586 D89 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 -0.00000 0.00000 0.00000 0.00629 D92 -3.13148 -0.00000 -0.00000 0.00000 0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00001 -0.00001 3.14111 D94 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D95 -0.00431 -0.00000 0.00000 -0.00001 -0.00001 -0.00431 D96 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00001 -0.00001 -3.11093 D102 0.02602 0.00000 0.00000 -0.00001 -0.00001 0.02601 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13746 0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01955 -0.00000 -0.00000 0.00001 0.00001 -0.01955 D106 3.10939 -0.00000 -0.00000 0.00002 0.00001 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14030 0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 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 0.000406 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.133536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.947315 6.664873 2 9 0 -2.011508 10.803166 2.889739 3 9 0 2.350401 9.529430 -0.057403 4 8 0 1.107009 8.410687 4.442219 5 7 0 1.134208 11.170682 5.057522 6 7 0 2.182734 10.901378 5.860947 7 7 0 2.701834 12.555536 4.412743 8 7 0 -0.483059 7.356004 6.490683 9 7 0 3.712721 4.225071 12.039375 10 6 0 3.095537 11.755960 5.439364 11 6 0 1.462297 12.152957 4.199086 12 6 0 -0.086738 10.392970 5.137921 13 6 0 -0.044999 9.172831 4.182703 14 6 0 -1.330260 8.307989 4.366124 15 6 0 -1.303619 7.079418 3.446953 16 6 0 -1.463264 7.860842 5.798746 17 6 0 -2.194743 7.255794 8.035773 18 6 0 -0.876012 7.013120 7.769655 19 6 0 2.938109 4.698356 11.320507 20 6 0 0.107475 6.424455 8.696814 21 6 0 -0.143004 6.372015 10.074289 22 6 0 0.779599 5.803837 10.938399 23 6 0 1.975786 5.285818 10.427675 24 6 0 2.242439 5.340315 9.055340 25 6 0 1.310199 5.907574 8.199282 26 6 0 0.061072 9.664485 2.744111 27 6 0 1.175277 9.353174 1.965814 28 6 0 1.265815 9.842474 0.671805 29 6 0 0.286613 10.640991 0.103412 30 6 0 -0.829867 10.957608 0.870876 31 6 0 -0.920237 10.467516 2.162851 32 1 0 4.075955 11.808705 5.891018 33 1 0 0.774668 12.537114 3.457962 34 1 0 0.973772 7.975299 5.303806 35 1 0 -2.195512 8.928292 4.118791 36 1 0 -2.751268 7.051198 8.938302 37 1 0 -1.057114 6.792547 10.479327 38 1 0 0.584385 5.766366 12.004032 39 1 0 3.171450 4.937593 8.667898 40 1 0 1.505847 5.947276 7.134020 41 1 0 1.965593 8.736368 2.373617 42 1 0 0.399970 11.002602 -0.911432 43 1 0 -1.629144 11.578416 0.483672 44 1 0 -0.934975 11.038224 4.903660 45 1 0 -0.171334 10.052960 6.171594 46 1 0 -0.415702 6.478964 3.655532 47 1 0 -2.191498 6.465251 3.611179 48 1 0 -1.283159 7.386068 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828360 0.000000 3 F 8.713521 5.416116 0.000000 4 O 4.660552 4.226027 4.800439 0.000000 5 N 5.455424 3.837952 5.507749 2.827881 0.000000 6 N 5.987692 5.140952 6.077600 3.061620 1.348118 7 N 7.641946 5.254136 5.409532 4.441184 2.188839 8 N 2.555509 5.214008 7.458532 2.799442 4.384207 9 N 9.343824 12.639382 13.278712 9.056815 10.180202 10 C 7.260496 5.787082 5.977216 4.017387 2.082106 11 C 6.584203 3.950145 5.078319 3.766953 1.345147 12 C 4.072629 2.987862 5.803166 2.416295 1.449831 13 C 4.022239 2.863024 4.882992 1.405466 2.479364 14 C 2.842625 2.978208 5.882753 2.440618 3.840136 15 C 3.723192 3.831174 5.624494 2.928132 5.027462 16 C 1.734123 4.173747 7.184894 2.957836 4.272156 17 C 1.716959 6.252926 9.556529 5.014875 5.939549 18 C 2.539532 6.282307 8.832010 4.117936 5.355555 19 C 8.188712 11.525852 12.375036 8.027775 9.185317 20 C 3.984515 7.575310 9.555517 4.800600 6.068385 21 C 4.696665 8.645470 10.901262 6.118735 7.058783 22 C 6.071686 9.877474 11.715594 7.007369 7.969535 23 C 6.755361 10.156777 11.317484 6.807735 8.011143 24 C 6.293527 9.271108 10.030076 5.656613 7.155691 25 C 4.977559 7.949328 9.075942 4.519113 6.132042 26 C 5.240868 2.369260 3.620463 2.355751 2.961777 27 C 6.417461 3.621010 2.346357 2.650570 3.586597 28 C 7.575769 4.072224 1.343901 4.036243 4.584318 29 C 7.801880 3.615423 2.349606 4.946974 5.053928 30 C 6.868987 2.344342 3.607700 4.795080 4.629363 31 C 5.549138 1.353477 4.062832 3.679102 3.618605 32 H 8.065827 6.861194 6.599723 4.739218 3.123406 33 H 6.732124 3.330500 4.887422 4.255187 2.134244 34 H 4.165608 4.768275 5.749174 0.974499 3.208874 35 H 2.834440 2.249351 6.202200 3.358447 4.122689 36 H 2.452831 7.156089 10.634443 6.078591 6.864949 37 H 4.417731 8.637000 11.407206 6.614263 7.305198 38 H 6.771104 10.732117 12.757652 8.027862 8.818330 39 H 7.120627 9.729087 9.893936 5.846423 7.485758 40 H 4.918516 7.346113 8.078469 3.670593 5.633288 41 H 6.582519 4.511692 2.585901 2.263261 3.717584 42 H 8.834334 4.505986 2.589166 5.989951 6.016292 43 H 7.291886 2.556634 4.508646 5.761175 5.359334 44 H 4.094986 2.295660 6.138591 3.359550 2.079119 45 H 3.531438 3.836616 6.740448 2.705912 2.048146 46 H 4.207310 4.672448 5.544597 2.582456 5.136148 47 H 3.480940 4.401179 6.593674 3.918609 5.940817 48 H 4.619170 3.528185 4.881559 3.307320 5.218797 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480256 6.441779 0.000000 9 N 9.224257 11.339491 7.628585 0.000000 10 C 1.319565 1.359513 5.768122 10.032714 0.000000 11 C 2.201650 1.320671 5.660970 11.374793 2.088868 12 C 2.435518 3.602598 3.348163 10.005446 3.474980 13 C 3.281336 4.363566 2.969769 10.016391 4.256139 14 C 4.615332 5.856758 2.477453 10.048913 5.712095 15 C 5.708713 6.853049 3.164508 10.350879 6.722523 16 C 4.747844 6.427224 1.301706 8.885668 6.006976 17 C 6.097742 8.074038 2.308075 7.753209 7.414843 18 C 5.302607 7.401907 1.381214 6.860044 6.610445 19 C 8.297883 10.464622 6.488042 1.157926 9.188166 20 C 5.691369 7.916699 2.466481 5.385889 6.925636 21 C 6.608815 8.853369 3.731770 4.830895 7.807531 22 C 7.330364 9.584603 4.877060 3.508255 8.427972 23 C 7.241018 9.463369 5.082470 2.596094 8.246200 24 C 6.413512 8.592099 4.250743 3.508556 7.413741 25 C 5.582760 7.776242 2.869327 4.832105 6.708815 26 C 3.968125 4.256306 4.434180 11.372057 4.565812 27 C 4.310912 4.309636 5.216627 11.585020 4.639647 28 C 5.374868 4.839161 6.565092 12.913722 5.453341 29 C 6.067312 5.298029 7.223625 13.977462 6.132339 30 C 5.829214 5.250821 6.683865 13.809328 6.075957 31 C 4.846914 4.747762 5.348154 12.568935 5.340605 32 H 2.099627 2.152037 6.400840 9.769633 1.080737 33 H 3.229956 2.150795 6.133773 12.302962 3.150014 34 H 3.214644 4.975819 1.978524 8.181316 4.337472 35 H 5.108543 6.101419 3.321212 10.943635 6.142867 36 H 6.974121 8.973001 3.350898 7.706283 8.280246 37 H 6.979150 9.173068 4.068944 5.637110 8.202512 38 H 8.164592 10.402119 5.836386 3.487596 9.234500 39 H 6.665078 8.738418 4.893304 3.488197 7.544490 40 H 5.159653 7.246023 2.520743 5.647902 6.256180 41 H 4.110461 4.391598 4.985131 10.808846 4.448990 42 H 7.003828 6.004750 8.298718 14.987750 6.940190 43 H 6.626000 5.928722 7.431450 14.701751 6.849308 44 H 3.264235 3.971098 4.035048 10.905896 4.128819 45 H 2.521498 4.196611 2.733598 9.136795 3.756171 46 H 5.583320 6.871473 2.968470 9.613154 6.584644 47 H 6.623789 7.853584 3.464642 10.531510 7.699779 48 H 6.029625 6.830783 4.169495 11.308921 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525565 0.000000 13 C 3.339665 1.550136 0.000000 14 C 4.755004 2.547384 1.559965 0.000000 15 C 5.827246 3.914052 2.551045 1.534592 0.000000 16 C 5.435078 2.956888 2.518806 1.506664 2.483353 17 C 7.216393 4.762679 4.810673 3.914175 4.677871 18 C 6.680912 4.355728 4.268625 3.669747 4.344306 19 C 10.414593 8.933236 8.936896 8.922548 9.254975 20 C 7.408161 5.334094 5.287156 4.936563 5.475510 21 C 8.397279 6.367023 6.524182 6.143347 6.765281 22 C 9.284167 7.446894 7.594045 7.342825 7.879637 23 C 9.285289 7.636656 7.628375 7.536966 7.918458 24 C 8.402614 6.804452 6.607809 6.600001 6.859521 25 C 7.418189 5.607330 5.350829 5.237091 5.548865 26 C 3.205133 2.506564 1.523982 2.531168 3.006482 27 C 3.592864 3.568770 2.536966 3.623757 3.675413 28 C 4.221213 4.698791 3.806976 4.768883 4.683793 29 C 4.521373 5.054422 4.348112 5.121318 5.137402 30 C 4.214245 4.367921 3.843130 4.414480 4.679847 31 C 3.558571 3.090520 2.553831 3.112248 3.643502 32 H 3.132467 4.460883 5.181547 6.618721 7.568317 33 H 1.081515 2.856857 3.537725 4.810507 5.840021 34 H 4.348781 2.645248 1.931023 2.509680 3.071973 35 H 4.876934 2.762397 2.165315 1.092982 2.159901 36 H 8.138934 5.719270 5.868640 4.950110 5.679032 37 H 8.632662 6.514238 6.807172 6.304158 7.042538 38 H 10.123066 8.306585 8.554140 8.274258 8.860715 39 H 8.657538 7.268953 6.956994 7.080270 7.202217 40 H 6.864854 5.126884 4.638922 4.612777 4.771720 41 H 3.906241 3.820703 2.739667 3.875080 3.819068 42 H 5.345021 6.099443 5.431047 6.173106 6.106481 43 H 4.867382 5.044436 4.688197 5.085122 5.397035 44 H 2.736050 1.091208 2.188955 2.810583 4.234388 45 H 3.312029 1.091442 2.178594 2.765457 4.188996 46 H 6.001378 4.198231 2.769883 2.164877 1.091993 47 H 6.785710 4.710407 3.502155 2.169644 1.092017 48 H 5.788078 4.239782 2.812104 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430110 0.000000 18 C 2.224405 1.367026 0.000000 19 C 7.737134 6.608793 5.702123 0.000000 20 C 3.595723 2.535411 1.474245 4.227963 0.000000 21 C 4.715926 3.024276 2.501930 3.721216 1.401045 22 C 5.973084 4.402287 3.774170 2.455048 2.421079 23 C 6.315441 5.195701 4.263965 1.438168 2.789795 24 C 5.539918 4.939349 3.765104 2.455005 2.421151 25 C 4.155710 3.758863 2.487234 3.722142 1.400446 26 C 3.861026 6.236359 5.758815 10.319609 6.777508 27 C 4.886749 7.252616 6.585454 10.596470 7.417813 28 C 6.136796 8.537822 7.935499 11.943759 8.799169 29 C 6.574810 8.974354 8.560632 12.967982 9.573809 30 C 5.854490 8.179368 7.946966 12.750320 9.092491 31 C 4.506591 6.814010 6.585670 11.490548 7.752110 32 H 6.802726 8.040561 7.144850 9.018376 7.253376 33 H 5.688157 7.593820 7.199302 11.311331 8.078076 34 H 2.489419 4.245093 3.229225 7.127248 3.829894 35 H 2.120822 4.259107 4.328714 9.803628 5.703617 36 H 3.488737 1.079879 2.209925 6.601498 2.936586 37 H 4.818096 2.734914 2.724660 4.588576 2.160813 38 H 6.861870 5.068434 4.649420 2.673550 3.405615 39 H 6.185305 5.879598 4.636444 2.673578 3.405810 40 H 3.776282 4.027374 2.685760 4.597592 2.150690 41 H 4.924948 7.180564 6.337312 9.863983 6.984294 42 H 7.639947 10.041095 9.638743 13.993070 10.647224 43 H 6.488289 8.720046 8.631030 13.624684 9.850628 44 H 3.343056 5.069904 4.941545 9.816854 6.063133 45 H 2.571668 3.923453 3.505851 8.053057 4.429505 46 H 2.756871 4.791134 4.174112 8.553972 5.068649 47 H 2.695079 4.494663 4.395860 9.427011 5.581275 48 H 3.437671 5.711706 5.399176 10.229370 6.521022 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429129 1.399063 0.000000 25 C 2.417261 2.791963 2.407347 1.386971 0.000000 26 C 8.038252 9.086651 9.048536 7.955402 6.740444 27 C 8.739138 9.657206 9.422700 8.216036 7.123657 28 C 10.121045 11.043095 10.790930 9.565924 8.494017 29 C 10.854819 11.875944 11.752514 10.585813 9.433773 30 C 10.305448 11.423956 11.461819 10.391271 9.153593 31 C 8.942486 10.082142 10.175669 9.154076 7.887104 32 H 8.053382 8.508846 8.218273 7.430665 6.913815 33 H 9.089903 10.064491 10.129209 9.234658 8.168091 34 H 5.155115 6.041654 5.872935 4.756749 3.573857 35 H 6.798183 8.069731 8.394603 7.545761 6.169697 36 H 2.924858 4.245388 5.261163 5.279955 4.283636 37 H 1.084666 2.135839 3.386943 3.876051 3.403814 38 H 2.149375 1.084013 2.156809 3.409611 3.875934 39 H 3.875708 3.409767 2.155850 1.084140 2.150516 40 H 3.397689 3.875734 3.392128 2.145330 1.083807 41 H 8.326866 9.130269 8.762092 7.500350 6.509224 42 H 11.934120 12.945647 12.796099 11.610027 10.478213 43 H 11.013408 12.183970 12.307539 11.286123 10.016428 44 H 7.009716 8.170474 8.489843 7.732954 6.498115 45 H 5.364809 6.456140 6.741660 6.029205 4.846719 46 H 6.425437 7.411120 7.280434 6.125370 4.893964 47 H 6.780620 7.934296 8.076010 7.110849 5.798584 48 H 7.825702 8.926558 8.915988 7.805426 6.523589 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432434 1.385473 0.000000 30 C 2.444372 2.791720 2.382233 1.391321 0.000000 31 C 1.394880 2.381545 2.718955 2.393297 1.384759 32 H 5.533533 5.463587 6.245248 7.015628 7.070593 33 H 3.044799 3.538993 3.907042 3.884132 3.429634 34 H 3.199751 3.616813 5.002706 5.884063 5.638985 35 H 2.742972 4.022195 4.969731 5.021708 4.065964 36 H 7.287422 8.326610 9.605371 10.008527 9.167071 37 H 8.326579 9.166257 10.530220 11.147902 10.474813 38 H 10.060582 10.676149 12.062270 12.863723 12.365123 39 H 8.192021 8.270429 9.572189 10.686508 10.632247 40 H 5.930962 6.198368 7.549199 8.540898 8.353799 41 H 2.150783 1.082290 2.146933 3.405934 3.873853 42 H 3.907481 3.405915 2.145279 1.083292 2.165905 43 H 3.410213 3.874691 3.380780 2.166446 1.083593 44 H 2.746438 3.990425 4.917509 4.969150 4.034960 45 H 3.457248 4.471202 5.688355 6.113782 5.417534 46 H 3.347468 3.694245 4.800347 5.516636 5.290000 47 H 4.007614 4.731014 5.656728 5.990181 5.435491 48 H 2.667843 3.178187 3.938739 4.281057 3.910994 31 32 33 34 35 31 C 0.000000 32 H 6.376515 0.000000 33 H 2.972078 4.165194 0.000000 34 H 4.434412 4.966222 4.925134 0.000000 35 H 2.796648 7.125227 4.720409 3.515226 0.000000 36 H 7.805808 8.861759 8.518311 5.285777 5.201926 37 H 9.093288 8.518381 9.255000 5.684136 6.805422 38 H 11.009702 9.277384 10.904794 7.065694 8.938827 39 H 9.467713 7.466014 9.520542 5.037317 8.088531 40 H 7.143596 6.519728 7.581160 2.783103 5.628331 41 H 3.371840 5.124938 4.127926 3.185741 4.516332 42 H 3.388286 7.774059 4.646152 6.937074 6.028469 43 H 2.134548 7.863878 3.942564 6.556777 4.534096 44 H 2.799635 5.165069 2.694363 3.631108 2.580075 45 H 4.099113 4.604436 3.798650 2.526064 3.094539 46 H 4.288496 7.319735 6.177151 2.624207 3.062930 47 H 4.442058 8.545825 6.759374 3.894119 2.514807 48 H 3.111703 7.776600 5.647104 3.725598 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304737 0.000000 38 H 4.709148 2.464202 0.000000 39 H 6.294366 4.960130 4.302274 0.000000 40 H 4.753641 4.298177 4.959721 2.479209 0.000000 41 H 8.257340 8.866664 10.172194 7.450017 5.536410 42 H 11.070734 12.230987 13.937768 11.671718 9.566012 43 H 9.655860 11.097066 13.091919 11.581356 9.260942 44 H 5.955974 7.009190 8.973083 8.261351 6.070409 45 H 4.829213 5.474619 7.277591 6.600964 4.538264 46 H 5.804307 6.861043 8.438330 6.353526 4.009354 47 H 5.388406 6.968888 8.867578 7.527640 5.133134 48 H 6.710645 8.105462 9.918262 8.070957 5.680768 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484747 5.966460 4.506659 0.000000 45 H 4.552417 7.169203 6.066687 1.778075 0.000000 46 H 3.522747 6.479644 6.126790 4.755452 4.377640 47 H 4.896012 6.910663 6.020133 4.915429 4.848550 48 H 3.518285 5.183607 4.622029 4.442283 4.752110 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722502 0.0650737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8913669523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000097 -0.000027 0.000009 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. B after Tr= 0.000071 -0.000026 0.000013 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 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1108 590. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 5 cycles NFock= 5 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 -0.000000258 -0.000002475 -0.000000887 2 9 -0.000000488 -0.000001474 -0.000000523 3 9 0.000001345 0.000002824 0.000000692 4 8 0.000001521 0.000000696 -0.000000018 5 7 -0.000001907 0.000001616 0.000001179 6 7 -0.000001841 0.000001224 0.000002457 7 7 -0.000003287 0.000002984 0.000002946 8 7 0.000000041 -0.000000600 -0.000001145 9 7 0.000001697 0.000001231 0.000000463 10 6 -0.000002639 0.000001763 0.000000236 11 6 -0.000002328 0.000000208 -0.000000029 12 6 -0.000001742 0.000000077 0.000000008 13 6 -0.000001430 -0.000000662 0.000000118 14 6 0.000000507 -0.000000689 -0.000000668 15 6 0.000000973 -0.000000393 -0.000000943 16 6 0.000001381 -0.000002190 -0.000000723 17 6 0.000000162 -0.000002565 -0.000001272 18 6 0.000000540 -0.000001666 0.000000222 19 6 -0.000000239 0.000001228 -0.000000976 20 6 0.000000551 -0.000000607 -0.000001502 21 6 -0.000000054 -0.000001848 0.000000184 22 6 -0.000000170 -0.000000428 -0.000000297 23 6 0.000002391 -0.000000356 -0.000000169 24 6 0.000001162 0.000000607 0.000000382 25 6 0.000001981 0.000000363 -0.000000484 26 6 0.000000149 0.000000173 -0.000000382 27 6 0.000000614 0.000001252 0.000000756 28 6 0.000000331 0.000002004 0.000000941 29 6 0.000000486 0.000001143 -0.000000101 30 6 -0.000000439 0.000000213 0.000000788 31 6 -0.000001325 0.000000031 -0.000000010 32 1 -0.000002885 0.000002885 0.000002040 33 1 -0.000002423 0.000001174 0.000001101 34 1 0.000000284 0.000000346 0.000000110 35 1 0.000000321 -0.000001711 -0.000000653 36 1 -0.000000334 -0.000003107 -0.000001568 37 1 -0.000000059 -0.000002565 -0.000000611 38 1 -0.000000095 -0.000001102 -0.000000385 39 1 0.000001870 0.000001482 -0.000000130 40 1 0.000001793 0.000000291 -0.000000091 41 1 0.000000752 0.000002009 0.000000566 42 1 0.000000098 0.000001536 0.000000593 43 1 -0.000000920 -0.000000424 0.000000082 44 1 -0.000002316 -0.000001141 0.000000734 45 1 -0.000001261 -0.000000728 0.000000034 46 1 0.000002799 -0.000000330 -0.000000613 47 1 0.000002729 -0.000001476 -0.000001388 48 1 0.000001960 -0.000000821 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001239 RMS 0.000000316 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 20 21 22 25 27 29 30 31 32 33 34 35 37 39 41 42 44 45 49 50 51 52 53 54 55 57 58 59 60 62 64 66 67 69 70 71 73 74 75 76 78 80 82 83 84 85 86 87 89 91 93 94 96 97 98 99 100 101 103 104 105 107 DE= 1.97D-10 DEPred=-2.13D-11 R=-9.23D+00 Trust test=-9.23D+00 RLast= 2.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00089 0.00243 0.00374 0.00500 0.00543 Eigenvalues --- 0.00736 0.00832 0.01066 0.01382 0.01628 Eigenvalues --- 0.01777 0.01833 0.01946 0.02091 0.02117 Eigenvalues --- 0.02151 0.02156 0.02189 0.02194 0.02204 Eigenvalues --- 0.02210 0.02216 0.02224 0.02235 0.02255 Eigenvalues --- 0.02269 0.02274 0.02288 0.02317 0.02420 Eigenvalues --- 0.02498 0.02970 0.03333 0.03790 0.04361 Eigenvalues --- 0.04601 0.04805 0.05278 0.05483 0.05597 Eigenvalues --- 0.05666 0.05798 0.06329 0.07134 0.07786 Eigenvalues --- 0.07965 0.08578 0.08751 0.09298 0.12824 Eigenvalues --- 0.14242 0.14990 0.15402 0.15953 0.15978 Eigenvalues --- 0.15992 0.15996 0.16003 0.16006 0.16011 Eigenvalues --- 0.16015 0.16070 0.16232 0.17781 0.18009 Eigenvalues --- 0.18967 0.20059 0.21710 0.21878 0.21991 Eigenvalues --- 0.22698 0.23018 0.23286 0.23541 0.24198 Eigenvalues --- 0.24374 0.24558 0.24760 0.24838 0.25047 Eigenvalues --- 0.25099 0.25378 0.25705 0.25882 0.27350 Eigenvalues --- 0.28386 0.29403 0.30310 0.31005 0.31123 Eigenvalues --- 0.33495 0.33944 0.34295 0.34592 0.34609 Eigenvalues --- 0.34667 0.34980 0.35009 0.35366 0.35484 Eigenvalues --- 0.35497 0.35523 0.35551 0.35598 0.35603 Eigenvalues --- 0.35812 0.35997 0.36172 0.36640 0.37780 Eigenvalues --- 0.38895 0.39932 0.40388 0.42350 0.42537 Eigenvalues --- 0.43406 0.43929 0.45463 0.45785 0.45858 Eigenvalues --- 0.46910 0.47077 0.47128 0.47431 0.48097 Eigenvalues --- 0.48183 0.49679 0.50126 0.51406 0.52786 Eigenvalues --- 0.53012 0.53727 0.54557 0.56506 0.60011 Eigenvalues --- 0.64846 0.68417 1.30204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.16338093D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08524 0.91476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.58330 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 -0.00000 0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11155 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 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 1.90236 0.00000 0.00000 0.00000 0.00001 1.90237 A17 1.85970 -0.00000 -0.00000 -0.00000 -0.00001 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00001 -0.00000 -0.00001 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91253 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 -0.00001 -0.00000 -0.00001 1.92736 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00001 0.00000 0.00001 1.91078 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 -0.00000 0.00000 2.13704 A41 2.15804 0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 -0.00000 -0.00000 -0.00001 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00001 2.24749 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 2.20433 0.00000 0.00000 0.00000 0.00001 2.20434 A48 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00001 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 0.00000 2.08636 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0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 0.00000 2.12372 A80 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 -0.00000 -0.00001 3.14196 D1 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D2 3.12091 0.00000 0.00003 0.00000 0.00003 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11259 -0.00000 -0.00000 -0.00000 -0.00001 -3.11260 D5 1.23691 -0.00000 0.00003 -0.00000 0.00003 1.23694 D6 -0.88291 0.00000 0.00003 -0.00000 0.00003 -0.88287 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-0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000385 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.846629D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947452 6.664918 2 9 0 -2.011505 10.803150 2.889734 3 9 0 2.350424 9.529445 -0.057393 4 8 0 1.107013 8.410672 4.442215 5 7 0 1.134186 11.170684 5.057505 6 7 0 2.182720 10.901408 5.860930 7 7 0 2.701781 12.555567 4.412712 8 7 0 -0.483069 7.355962 6.490672 9 7 0 3.712711 4.225031 12.039365 10 6 0 3.095505 11.756003 5.439335 11 6 0 1.462254 12.152956 4.199057 12 6 0 -0.086744 10.392948 5.137919 13 6 0 -0.045000 9.172811 4.182697 14 6 0 -1.330258 8.307967 4.366119 15 6 0 -1.303607 7.079389 3.446958 16 6 0 -1.463259 7.860842 5.798748 17 6 0 -2.194714 7.255920 8.035816 18 6 0 -0.876007 7.013145 7.769668 19 6 0 2.938099 4.698316 11.320497 20 6 0 0.107474 6.424451 8.696818 21 6 0 -0.143018 6.371970 10.074290 22 6 0 0.779583 5.803784 10.938396 23 6 0 1.975780 5.285786 10.427670 24 6 0 2.242442 5.340315 9.055339 25 6 0 1.310207 5.907590 8.199286 26 6 0 0.061073 9.664467 2.744106 27 6 0 1.175283 9.353163 1.965813 28 6 0 1.265833 9.842482 0.671811 29 6 0 0.286638 10.641009 0.103422 30 6 0 -0.829849 10.957618 0.870881 31 6 0 -0.920231 10.467506 2.162849 32 1 0 4.075922 11.808772 5.890986 33 1 0 0.774616 12.537097 3.457933 34 1 0 0.973765 7.975261 5.303789 35 1 0 -2.195509 8.928266 4.118778 36 1 0 -2.751231 7.051402 8.938367 37 1 0 -1.057137 6.792476 10.479334 38 1 0 0.584358 5.766287 12.004025 39 1 0 3.171458 4.937607 8.667892 40 1 0 1.505868 5.947315 7.134027 41 1 0 1.965595 8.736351 2.373614 42 1 0 0.400004 11.002636 -0.911416 43 1 0 -1.629121 11.578434 0.483681 44 1 0 -0.935003 11.038183 4.903688 45 1 0 -0.171307 10.052924 6.171591 46 1 0 -0.415679 6.478950 3.655537 47 1 0 -2.191475 6.465211 3.611195 48 1 0 -1.283157 7.386030 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828302 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660532 4.226026 4.800437 0.000000 5 N 5.455319 3.837927 5.507729 2.827894 0.000000 6 N 5.987604 5.140932 6.077578 3.061644 1.348119 7 N 7.641838 5.254093 5.409501 4.441206 2.188838 8 N 2.555509 5.214017 7.458543 2.799456 4.384243 9 N 9.343830 12.639385 13.278712 9.056818 10.180239 10 C 7.260403 5.787050 5.977184 4.017411 2.082106 11 C 6.584090 3.950102 5.078289 3.766964 1.345147 12 C 4.072521 2.987860 5.803162 2.416294 1.449831 13 C 4.022196 2.863022 4.882991 1.405467 2.479368 14 C 2.842626 2.978212 5.882762 2.440620 3.840136 15 C 3.723254 3.831189 5.624517 2.928129 5.027464 16 C 1.734123 4.173740 7.184901 2.957836 4.272144 17 C 1.716959 6.252884 9.556528 5.014860 5.939469 18 C 2.539534 6.282296 8.832016 4.117936 5.355543 19 C 8.188717 11.525855 12.375037 8.027779 9.185354 20 C 3.984518 7.575307 9.555522 4.800604 6.068398 21 C 4.696664 8.645487 10.901280 6.118755 7.058827 22 C 6.071686 9.877489 11.715608 7.007385 7.969582 23 C 6.755368 10.156781 11.317488 6.807741 8.011178 24 C 6.293539 9.271101 10.030072 5.656608 7.155705 25 C 4.977571 7.949315 9.075937 4.519103 6.132041 26 C 5.240835 2.369259 3.620463 2.355751 2.961769 27 C 6.417444 3.621010 2.346358 2.650569 3.586591 28 C 7.575757 4.072224 1.343901 4.036242 4.584295 29 C 7.801864 3.615423 2.349607 4.946973 5.053892 30 C 6.868959 2.344342 3.607701 4.795079 4.629325 31 C 5.549099 1.353477 4.062834 3.679102 3.618580 32 H 8.065741 6.861163 6.599689 4.739246 3.123406 33 H 6.732005 3.330449 4.887398 4.255194 2.134246 34 H 4.165587 4.768275 5.749169 0.974499 3.208913 35 H 2.834427 2.249354 6.202204 3.358447 4.122683 36 H 2.452825 7.156030 10.634439 6.078573 6.864841 37 H 4.417728 8.637033 11.407238 6.614296 7.305261 38 H 6.771100 10.732138 12.757671 8.027884 8.818388 39 H 7.120639 9.729070 9.893921 5.846406 7.485762 40 H 4.918538 7.346091 8.078456 3.670568 5.633265 41 H 6.582506 4.511691 2.585901 2.263258 3.717592 42 H 8.834322 4.505986 2.589167 5.989950 6.016251 43 H 7.291855 2.556634 4.508647 5.761175 5.359290 44 H 4.094826 2.295671 6.138620 3.359553 2.079125 45 H 3.531335 3.836633 6.740430 2.705889 2.048142 46 H 4.207384 4.672453 5.544610 2.582441 5.136143 47 H 3.481038 4.401205 6.593703 3.918601 5.940817 48 H 4.619218 3.528205 4.881594 3.307325 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480312 6.441823 0.000000 9 N 9.224313 11.339561 7.628584 0.000000 10 C 1.319565 1.359512 5.768177 10.032791 0.000000 11 C 2.201651 1.320671 5.661002 11.374841 2.088868 12 C 2.435517 3.602599 3.348179 10.005449 3.474979 13 C 3.281348 4.363571 2.969781 10.016395 4.256148 14 C 4.615345 5.856758 2.477452 10.048911 5.712103 15 C 5.708727 6.853053 3.164486 10.350859 6.722535 16 C 4.747849 6.427215 1.301705 8.885668 6.006978 17 C 6.097675 8.073958 2.308074 7.753217 7.414774 18 C 5.302611 7.401903 1.381215 6.860045 6.610451 19 C 8.297941 10.464690 6.488041 1.157927 9.188242 20 C 5.691401 7.916727 2.466481 5.385890 6.925674 21 C 6.608878 8.853429 3.731781 4.830892 7.807602 22 C 7.330431 9.584674 4.877068 3.508253 8.428053 23 C 7.241073 9.463430 5.082471 2.596092 8.246271 24 C 6.413546 8.592138 4.250736 3.508556 7.413788 25 C 5.582778 7.776260 2.869317 4.832105 6.708842 26 C 3.968123 4.256295 4.434191 11.372061 4.565803 27 C 4.310908 4.309629 5.216637 11.585022 4.639639 28 C 5.374845 4.839124 6.565104 12.913723 5.453306 29 C 6.067275 5.297965 7.223638 13.977464 6.132284 30 C 5.829178 5.250754 6.683878 13.809330 6.075902 31 C 4.846894 4.747721 5.348166 12.568939 5.340573 32 H 2.099626 2.152036 6.400902 9.769729 1.080737 33 H 3.229958 2.150793 6.133795 12.303001 3.150014 34 H 3.214703 4.975868 1.978532 8.181323 4.337530 35 H 5.108548 6.101406 3.321216 10.943637 6.142865 36 H 6.974026 8.972888 3.350899 7.706304 8.280146 37 H 6.979230 9.173145 4.068967 5.637103 8.202599 38 H 8.164671 10.402204 5.836397 3.487595 9.234594 39 H 6.665100 8.738448 4.893291 3.488201 7.544527 40 H 5.159645 7.246016 2.520726 5.647899 6.256180 41 H 4.110473 4.391617 4.985138 10.808847 4.449005 42 H 7.003784 6.004674 8.298732 14.987751 6.940124 43 H 6.625957 5.928642 7.431464 14.701753 6.849243 44 H 3.264233 3.971110 4.035036 10.905878 4.128823 45 H 2.521483 4.196607 2.733608 9.136778 3.756160 46 H 5.583330 6.871474 2.968448 9.613133 6.584652 47 H 6.623800 7.853587 3.464603 10.531471 7.699788 48 H 6.029645 6.830794 4.169481 11.308907 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551043 1.534591 0.000000 16 C 5.435061 2.956864 2.518798 1.506664 2.483360 17 C 7.216308 4.762592 4.810641 3.914174 4.677911 18 C 6.680898 4.355698 4.268618 3.669749 4.344313 19 C 10.414639 8.933240 8.936900 8.922546 9.254956 20 C 7.408175 5.334083 5.287156 4.936563 5.475502 21 C 8.397325 6.367039 6.524201 6.143357 6.765275 22 C 9.284219 7.446911 7.594061 7.342832 7.879626 23 C 9.285330 7.636659 7.628381 7.536966 7.918443 24 C 8.402634 6.804439 6.607803 6.599994 6.859503 25 C 7.418191 5.607305 5.350817 5.237082 5.548852 26 C 3.205116 2.506567 1.523982 2.531170 3.006490 27 C 3.592850 3.568771 2.536965 3.623761 3.675423 28 C 4.221177 4.698787 3.806975 4.768893 4.683817 29 C 4.521314 5.054415 4.348111 5.121330 5.137436 30 C 4.214181 4.367913 3.843129 4.414493 4.679879 31 C 3.558528 3.090518 2.553831 3.112256 3.643522 32 H 3.132467 4.460881 5.181558 6.618734 7.568334 33 H 1.081515 2.856864 3.537721 4.810492 5.840009 34 H 4.348815 2.645260 1.931025 2.509669 3.071943 35 H 4.876915 2.762396 2.165312 1.092981 2.159902 36 H 8.138819 5.719163 5.868600 4.950108 5.679082 37 H 8.632727 6.514275 6.807206 6.304181 7.042541 38 H 10.123131 8.306611 8.554162 8.274268 8.860703 39 H 8.657548 7.268929 6.956977 7.080256 7.202194 40 H 6.864833 5.126842 4.638897 4.612765 4.771711 41 H 3.906250 3.820706 2.739666 3.875079 3.819067 42 H 5.344954 6.099434 5.431047 6.173121 6.106519 43 H 4.867309 5.044427 4.688196 5.085136 5.397071 44 H 2.736068 1.091208 2.188960 2.810567 4.234380 45 H 3.312031 1.091441 2.178590 2.765461 4.188990 46 H 6.001366 4.198218 2.769872 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788078 4.239788 2.812109 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024269 2.501931 3.721214 1.401047 22 C 5.973090 4.402285 3.774171 2.455046 2.421081 23 C 6.315443 5.195711 4.263968 1.438165 2.789798 24 C 5.539915 4.939365 3.765107 2.455003 2.421152 25 C 4.155706 3.758881 2.487238 3.722141 1.400446 26 C 3.861022 6.236335 5.758812 10.319613 6.777509 27 C 4.886749 7.252603 6.585455 10.596473 7.417816 28 C 6.136801 8.537813 7.935503 11.943761 8.799174 29 C 6.574816 8.974342 8.560635 12.967984 9.573813 30 C 5.854494 8.179346 7.946965 12.750324 9.092494 31 C 4.506589 6.813981 6.585666 11.490552 7.752111 32 H 6.802734 8.040500 7.144865 9.018471 7.253425 33 H 5.688133 7.593732 7.199282 11.311369 8.078083 34 H 2.489410 4.245078 3.229224 7.127254 3.829898 35 H 2.120821 4.259099 4.328715 9.803630 5.703618 36 H 3.488735 1.079878 2.209929 6.601518 2.936598 37 H 4.818114 2.734893 2.724663 4.588570 2.160816 38 H 6.861878 5.068425 4.649419 2.673550 3.405616 39 H 6.185297 5.879617 4.636446 2.673580 3.405810 40 H 3.776277 4.027403 2.685769 4.597588 2.150692 41 H 4.924947 7.180555 6.337313 9.863985 6.984296 42 H 7.639955 10.041085 9.638748 13.993072 10.647229 43 H 6.488293 8.720021 8.631029 13.624688 9.850630 44 H 3.343004 5.069774 4.941483 9.816836 6.063094 45 H 2.571648 3.923359 3.505811 8.053041 4.429481 46 H 2.756883 4.791189 4.174128 8.553952 5.068646 47 H 2.695083 4.494719 4.395860 9.426971 5.581253 48 H 3.437677 5.711739 5.399184 10.229356 6.521018 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038271 9.086667 9.048542 7.955396 6.740434 27 C 8.739155 9.657221 9.422705 8.216031 7.123648 28 C 10.121063 11.043110 10.790935 9.565919 8.494011 29 C 10.854838 11.875959 11.752519 10.585809 9.433767 30 C 10.305466 11.423971 11.461825 10.391266 9.153586 31 C 8.942504 10.082158 10.175675 9.154071 7.887095 32 H 8.053465 8.508941 8.218360 7.430728 6.913854 33 H 9.089941 10.064535 10.129242 9.234671 8.168087 34 H 5.155136 6.041674 5.872944 4.756744 3.573844 35 H 6.798198 8.069743 8.394607 7.545756 6.169690 36 H 2.924846 4.245388 5.261184 5.279988 4.283670 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326882 9.130283 8.762095 7.500344 6.509215 42 H 11.934139 12.945663 12.796105 11.610024 10.478208 43 H 11.013426 12.183986 12.307544 11.286118 10.016421 44 H 7.009701 8.170461 8.489823 7.732921 6.498070 45 H 5.364819 6.456145 6.741646 6.029168 4.846672 46 H 6.425432 7.411109 7.280419 6.125354 4.893954 47 H 6.780595 7.934264 8.075976 7.110817 5.798559 48 H 7.825701 8.926552 8.915978 7.805414 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533526 5.463580 6.245213 7.015572 7.070538 33 H 3.044781 3.538982 3.907009 3.884071 3.429562 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742969 4.022193 4.969735 5.021716 4.065972 36 H 7.287389 8.326592 9.605357 10.008505 9.167036 37 H 8.326613 9.166289 10.530253 11.147936 10.474847 38 H 10.060604 10.676169 12.062291 12.863744 12.365144 39 H 8.192005 8.270412 9.572174 10.686493 10.632232 40 H 5.930941 6.198348 7.549184 8.540883 8.353783 41 H 2.150782 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917537 4.969176 4.034982 45 H 3.457247 4.471190 5.688342 6.113774 5.417533 46 H 3.347465 3.694243 4.800359 5.516658 5.290020 47 H 4.007625 4.731026 5.656758 5.990226 5.435537 48 H 2.667860 3.178208 3.938776 4.281104 3.911038 31 32 33 34 35 31 C 0.000000 32 H 6.376484 0.000000 33 H 2.972028 4.165193 0.000000 34 H 4.434412 4.966285 4.925159 0.000000 35 H 2.796651 7.125229 4.720383 3.515219 0.000000 36 H 7.805766 8.861666 8.518193 5.285761 5.201911 37 H 9.093323 8.518478 9.255056 5.684172 6.805451 38 H 11.009724 9.277494 10.904851 7.065718 8.938842 39 H 9.467697 7.466068 9.520545 5.037300 8.088519 40 H 7.143577 6.519740 7.581136 2.783068 5.628320 41 H 3.371841 5.124955 4.127935 3.185735 4.516328 42 H 3.388286 7.773989 4.646085 6.937072 6.028478 43 H 2.134547 7.863811 3.942481 6.556776 4.534106 44 H 2.799659 5.165070 2.694393 3.631111 2.580059 45 H 4.099120 4.604421 3.798661 2.526055 3.094558 46 H 4.288505 7.319749 6.177135 2.624163 3.062930 47 H 4.442087 8.545839 6.759363 3.894081 2.514816 48 H 3.111733 7.776622 5.647098 3.725577 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304686 0.000000 38 H 4.709133 2.464194 0.000000 39 H 6.294405 4.960128 4.302276 0.000000 40 H 4.753687 4.298182 4.959721 2.479202 0.000000 41 H 8.257329 8.866694 10.172213 7.450000 5.536389 42 H 11.070716 12.231021 13.937789 11.671704 9.566000 43 H 9.655821 11.097101 13.091940 11.581341 9.260926 44 H 5.955815 7.009192 8.973078 8.261312 6.070354 45 H 4.829099 5.474657 7.277608 6.600914 4.538196 46 H 5.804378 6.861047 8.438318 6.353502 4.009348 47 H 5.388479 6.968871 8.867544 7.527603 5.133118 48 H 6.710688 8.105469 9.918255 8.070939 5.680762 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484771 5.966485 4.506677 0.000000 45 H 4.552400 7.169193 6.066690 1.778073 0.000000 46 H 3.522733 6.479671 6.126815 4.755438 4.377618 47 H 4.896010 6.910716 6.020186 4.915418 4.848546 48 H 3.518294 5.183658 4.622075 4.442293 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358990 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930164984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000091 0.000011 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 3.77D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3300 1952. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000370 -0.000003108 -0.000001382 2 9 -0.000000919 -0.000001322 -0.000000310 3 9 0.000001202 0.000002851 0.000000761 4 8 0.000000600 0.000000695 0.000000350 5 7 -0.000002274 0.000001133 0.000000651 6 7 -0.000001853 0.000001327 0.000001519 7 7 -0.000002863 0.000002039 0.000001784 8 7 0.000000624 -0.000000737 -0.000000659 9 7 0.000001131 0.000001226 0.000000004 10 6 -0.000002669 0.000002332 0.000001363 11 6 -0.000002561 0.000001091 0.000001383 12 6 -0.000001336 -0.000000761 0.000000055 13 6 -0.000000435 0.000000476 -0.000000112 14 6 0.000000758 -0.000001099 -0.000000477 15 6 0.000001883 -0.000000823 -0.000000694 16 6 0.000000076 -0.000001517 -0.000000809 17 6 0.000000003 -0.000002616 -0.000001117 18 6 0.000000398 -0.000001568 -0.000000647 19 6 0.000001440 0.000000788 0.000000289 20 6 0.000000652 -0.000000935 -0.000000372 21 6 0.000000255 -0.000001430 -0.000000774 22 6 0.000000541 -0.000000940 -0.000000568 23 6 0.000000682 0.000000252 -0.000000206 24 6 0.000001280 0.000000763 -0.000000141 25 6 0.000001279 0.000000099 -0.000000222 26 6 0.000000023 0.000000387 0.000000123 27 6 0.000000592 0.000001433 0.000000460 28 6 0.000000196 0.000001910 0.000000898 29 6 0.000000185 0.000001214 0.000000313 30 6 -0.000000383 0.000000070 0.000000182 31 6 -0.000000553 -0.000000268 0.000000161 32 1 -0.000002840 0.000002929 0.000001983 33 1 -0.000002537 0.000000904 0.000001102 34 1 0.000000513 0.000000517 0.000000035 35 1 0.000000087 -0.000001799 -0.000000767 36 1 0.000000080 -0.000003356 -0.000001337 37 1 -0.000000314 -0.000002210 -0.000000856 38 1 0.000000060 -0.000001280 -0.000000561 39 1 0.000001824 0.000001547 0.000000141 40 1 0.000001493 0.000000565 -0.000000264 41 1 0.000000844 0.000002061 0.000000577 42 1 0.000000101 0.000001495 0.000000613 43 1 -0.000000836 -0.000000459 0.000000032 44 1 -0.000001851 -0.000000860 0.000000103 45 1 -0.000001442 -0.000000546 0.000000293 46 1 0.000002238 -0.000000185 -0.000000763 47 1 0.000002279 -0.000001646 -0.000001322 48 1 0.000001976 -0.000000639 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003356 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000067 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 75 107 108 DE= -2.58D-10 DEPred=-1.85D-10 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00094 0.00221 0.00260 0.00409 0.00508 Eigenvalues --- 0.00704 0.01004 0.01148 0.01287 0.01620 Eigenvalues --- 0.01751 0.01827 0.01925 0.02089 0.02116 Eigenvalues --- 0.02150 0.02152 0.02178 0.02188 0.02203 Eigenvalues --- 0.02211 0.02216 0.02225 0.02235 0.02251 Eigenvalues --- 0.02262 0.02272 0.02285 0.02295 0.02424 Eigenvalues --- 0.02495 0.02950 0.03254 0.03751 0.04437 Eigenvalues --- 0.04515 0.04885 0.05252 0.05462 0.05593 Eigenvalues --- 0.05665 0.05803 0.06399 0.07164 0.07550 Eigenvalues --- 0.07774 0.07853 0.08758 0.09387 0.12753 Eigenvalues --- 0.14540 0.14830 0.15586 0.15947 0.15974 Eigenvalues --- 0.15989 0.15996 0.16002 0.16008 0.16008 Eigenvalues --- 0.16016 0.16041 0.16215 0.17670 0.17855 Eigenvalues --- 0.19006 0.20129 0.21257 0.21979 0.22063 Eigenvalues --- 0.22803 0.22988 0.23101 0.23547 0.24156 Eigenvalues --- 0.24321 0.24538 0.24744 0.24771 0.25033 Eigenvalues --- 0.25056 0.25389 0.25616 0.25800 0.27604 Eigenvalues --- 0.28190 0.29427 0.30210 0.30888 0.31096 Eigenvalues --- 0.33429 0.34055 0.34498 0.34587 0.34638 Eigenvalues --- 0.34736 0.34994 0.35166 0.35382 0.35476 Eigenvalues --- 0.35494 0.35531 0.35548 0.35583 0.35602 Eigenvalues --- 0.35811 0.36024 0.36213 0.36784 0.37402 Eigenvalues --- 0.38785 0.39711 0.40499 0.42497 0.42748 Eigenvalues --- 0.43225 0.44365 0.45792 0.45905 0.45982 Eigenvalues --- 0.46880 0.46975 0.47104 0.47442 0.48082 Eigenvalues --- 0.48338 0.49774 0.50078 0.51214 0.52470 Eigenvalues --- 0.52929 0.53703 0.54753 0.56696 0.60096 Eigenvalues --- 0.64907 0.68341 1.30292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.88176083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66739 0.13184 0.20077 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92934 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 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3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 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 0.000013 0.000004 NO Predicted change in Energy=-1.832733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963074 7.947430 6.664909 2 9 0 -2.011504 10.803152 2.889738 3 9 0 2.350422 9.529449 -0.057394 4 8 0 1.107015 8.410673 4.442214 5 7 0 1.134185 11.170686 5.057508 6 7 0 2.182724 10.901404 5.860925 7 7 0 2.701779 12.555570 4.412713 8 7 0 -0.483067 7.355965 6.490673 9 7 0 3.712707 4.225032 12.039370 10 6 0 3.095508 11.756000 5.439328 11 6 0 1.462249 12.152963 4.199063 12 6 0 -0.086743 10.392947 5.137922 13 6 0 -0.044998 9.172813 4.182697 14 6 0 -1.330255 8.307967 4.366118 15 6 0 -1.303602 7.079390 3.446956 16 6 0 -1.463258 7.860839 5.798746 17 6 0 -2.194718 7.255901 8.035808 18 6 0 -0.876007 7.013140 7.769666 19 6 0 2.938096 4.698319 11.320502 20 6 0 0.107474 6.424452 8.696817 21 6 0 -0.143010 6.371992 10.074292 22 6 0 0.779590 5.803806 10.938400 23 6 0 1.975778 5.285789 10.427673 24 6 0 2.242433 5.340298 9.055340 25 6 0 1.310198 5.907572 8.199285 26 6 0 0.061075 9.664470 2.744107 27 6 0 1.175284 9.353167 1.965813 28 6 0 1.265831 9.842486 0.671811 29 6 0 0.286636 10.641013 0.103423 30 6 0 -0.829851 10.957620 0.870884 31 6 0 -0.920231 10.467509 2.162851 32 1 0 4.075929 11.808765 5.890973 33 1 0 0.774607 12.537109 3.457947 34 1 0 0.973768 7.975262 5.303788 35 1 0 -2.195507 8.928265 4.118777 36 1 0 -2.751237 7.051372 8.938356 37 1 0 -1.057122 6.792513 10.479335 38 1 0 0.584371 5.766326 12.004031 39 1 0 3.171442 4.937575 8.667893 40 1 0 1.505853 5.947281 7.134025 41 1 0 1.965596 8.736356 2.373613 42 1 0 0.400000 11.002639 -0.911415 43 1 0 -1.629124 11.578436 0.483684 44 1 0 -0.935003 11.038181 4.903693 45 1 0 -0.171305 10.052922 6.171594 46 1 0 -0.415673 6.478951 3.655536 47 1 0 -2.191469 6.465210 3.611191 48 1 0 -1.283151 7.386031 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828307 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660535 4.226026 4.800437 0.000000 5 N 5.455332 3.837926 5.507733 2.827896 0.000000 6 N 5.987620 5.140930 6.077572 3.061639 1.348119 7 N 7.641852 5.254089 5.409502 4.441206 2.188838 8 N 2.555509 5.214015 7.458544 2.799456 4.384240 9 N 9.343828 12.639384 13.278718 9.056821 10.180239 10 C 7.260418 5.787046 5.977176 4.017406 2.082106 11 C 6.584101 3.950100 5.078298 3.766967 1.345147 12 C 4.072533 2.987860 5.803164 2.416294 1.449831 13 C 4.022201 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882760 2.440620 3.840137 15 C 3.723246 3.831191 5.624513 2.928127 5.027464 16 C 1.734123 4.173740 7.184901 2.957837 4.272146 17 C 1.716959 6.252887 9.556529 5.014864 5.939479 18 C 2.539534 6.282296 8.832017 4.117938 5.355545 19 C 8.188716 11.525854 12.375044 8.027782 9.185353 20 C 3.984517 7.575306 9.555525 4.800605 6.068398 21 C 4.696665 8.645477 10.901276 6.118749 7.058811 22 C 6.071686 9.877480 11.715606 7.007381 7.969568 23 C 6.755367 10.156780 11.317493 6.807743 8.011177 24 C 6.293536 9.271106 10.030084 5.656617 7.155718 25 C 4.977569 7.949321 9.075947 4.519113 6.132056 26 C 5.240839 2.369259 3.620463 2.355752 2.961769 27 C 6.417445 3.621010 2.346358 2.650569 3.586592 28 C 7.575757 4.072224 1.343901 4.036242 4.584298 29 C 7.801865 3.615423 2.349607 4.946973 5.053895 30 C 6.868960 2.344342 3.607701 4.795079 4.629326 31 C 5.549102 1.353477 4.062833 3.679102 3.618580 32 H 8.065758 6.861159 6.599676 4.739238 3.123406 33 H 6.732015 3.330448 4.887416 4.255203 2.134246 34 H 4.165591 4.768276 5.749169 0.974499 3.208913 35 H 2.834428 2.249354 6.202201 3.358447 4.122684 36 H 2.452826 7.156035 10.634440 6.078577 6.864854 37 H 4.417729 8.637017 11.407228 6.614285 7.305233 38 H 6.771101 10.732126 12.757665 8.027877 8.818366 39 H 7.120636 9.729081 9.893939 5.846421 7.485785 40 H 4.918533 7.346104 8.078473 3.670588 5.633295 41 H 6.582508 4.511691 2.585901 2.263259 3.717594 42 H 8.834322 4.505986 2.589167 5.989950 6.016254 43 H 7.291857 2.556634 4.508647 5.761175 5.359292 44 H 4.094838 2.295671 6.138622 3.359553 2.079124 45 H 3.531350 3.836634 6.740432 2.705889 2.048142 46 H 4.207375 4.672455 5.544608 2.582439 5.136143 47 H 3.481025 4.401207 6.593698 3.918600 5.940818 48 H 4.619212 3.528208 4.881589 3.307323 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480308 6.441820 0.000000 9 N 9.224314 11.339565 7.628584 0.000000 10 C 1.319565 1.359512 5.768174 10.032795 0.000000 11 C 2.201651 1.320671 5.660999 11.374843 2.088868 12 C 2.435517 3.602599 3.348173 10.005447 3.474979 13 C 3.281345 4.363569 2.969779 10.016396 4.256143 14 C 4.615343 5.856757 2.477452 10.048911 5.712101 15 C 5.708722 6.853051 3.164488 10.350860 6.722529 16 C 4.747851 6.427217 1.301705 8.885668 6.006980 17 C 6.097689 8.073970 2.308074 7.753215 7.414789 18 C 5.302615 7.401906 1.381215 6.860045 6.610456 19 C 8.297941 10.464692 6.488042 1.157927 9.188245 20 C 5.691402 7.916728 2.466481 5.385890 6.925677 21 C 6.608864 8.853414 3.731779 4.830892 7.807589 22 C 7.330419 9.584660 4.877066 3.508253 8.428041 23 C 7.241073 9.463431 5.082471 2.596092 8.246272 24 C 6.413560 8.592155 4.250739 3.508555 7.413806 25 C 5.582794 7.776278 2.869320 4.832105 6.708861 26 C 3.968118 4.256292 4.434190 11.372063 4.565797 27 C 4.310902 4.309627 5.216636 11.585026 4.639631 28 C 5.374840 4.839123 6.565103 12.913728 5.453299 29 C 6.067272 5.297964 7.223637 13.977468 6.132278 30 C 5.829175 5.250752 6.683877 13.809332 6.075898 31 C 4.846890 4.747718 5.348164 12.568940 5.340568 32 H 2.099626 2.152036 6.400899 9.769735 1.080737 33 H 3.229959 2.150793 6.133793 12.303003 3.150014 34 H 3.214698 4.975867 1.978533 8.181325 4.337526 35 H 5.108549 6.101405 3.321215 10.943637 6.142864 36 H 6.974044 8.972904 3.350899 7.706300 8.280166 37 H 6.979205 9.173116 4.068961 5.637104 8.202573 38 H 8.164650 10.402181 5.836394 3.487596 9.234573 39 H 6.665125 8.738478 4.893295 3.488200 7.544556 40 H 5.159677 7.246051 2.520732 5.647899 6.256214 41 H 4.110465 4.391616 4.985138 10.808852 4.448995 42 H 7.003781 6.004674 8.298731 14.987755 6.940119 43 H 6.625955 5.928640 7.431462 14.701754 6.849239 44 H 3.264234 3.971110 4.035030 10.905875 4.128824 45 H 2.521486 4.196608 2.733602 9.136774 3.756162 46 H 5.583324 6.871471 2.968450 9.613134 6.584645 47 H 6.623797 7.853585 3.464606 10.531471 7.699784 48 H 6.029639 6.830790 4.169482 11.308907 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551043 1.534591 0.000000 16 C 5.435063 2.956866 2.518799 1.506664 2.483359 17 C 7.216317 4.762600 4.810645 3.914175 4.677907 18 C 6.680900 4.355698 4.268618 3.669749 4.344312 19 C 10.414640 8.933237 8.936901 8.922546 9.254957 20 C 7.408174 5.334080 5.287156 4.936563 5.475503 21 C 8.397309 6.367024 6.524193 6.143354 6.765277 22 C 9.284205 7.446898 7.594054 7.342830 7.879628 23 C 9.285330 7.636656 7.628382 7.536966 7.918444 24 C 8.402649 6.804446 6.607810 6.599997 6.859503 25 C 7.418208 5.607315 5.350825 5.237085 5.548851 26 C 3.205118 2.506567 1.523982 2.531170 3.006490 27 C 3.592856 3.568771 2.536965 3.623760 3.675421 28 C 4.221184 4.698788 3.806975 4.768891 4.683814 29 C 4.521319 5.054417 4.348111 5.121329 5.137433 30 C 4.214184 4.367915 3.843129 4.414491 4.679878 31 C 3.558528 3.090519 2.553831 3.112255 3.643522 32 H 3.132467 4.460881 5.181553 6.618731 7.568326 33 H 1.081515 2.856864 3.537726 4.810495 5.840015 34 H 4.348817 2.645259 1.931025 2.509670 3.071942 35 H 4.876915 2.762397 2.165312 1.092981 2.159902 36 H 8.138832 5.719173 5.868605 4.950109 5.679076 37 H 8.632697 6.514250 6.807192 6.304175 7.042543 38 H 10.123108 8.306592 8.554152 8.274264 8.860706 39 H 8.657575 7.268944 6.956990 7.080260 7.202193 40 H 6.864866 5.126863 4.638914 4.612770 4.771707 41 H 3.906255 3.820706 2.739666 3.875078 3.819065 42 H 5.344961 6.099436 5.431047 6.173119 6.106516 43 H 4.867311 5.044428 4.688196 5.085134 5.397070 44 H 2.736066 1.091209 2.188959 2.810566 4.234380 45 H 3.312031 1.091442 2.178590 2.765461 4.188990 46 H 6.001369 4.198218 2.769872 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169644 1.092016 48 H 5.788079 4.239789 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421080 23 C 6.315443 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765107 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722141 1.400446 26 C 3.861023 6.236338 5.758812 10.319615 6.777510 27 C 4.886750 7.252605 6.585456 10.596477 7.417817 28 C 6.136800 8.537814 7.935503 11.943766 8.799175 29 C 6.574815 8.974343 8.560635 12.967988 9.573814 30 C 5.854493 8.179348 7.946965 12.750325 9.092493 31 C 4.506589 6.813983 6.585666 11.490553 7.752110 32 H 6.802736 8.040516 7.144870 9.018475 7.253429 33 H 5.688136 7.593738 7.199283 11.311370 8.078082 34 H 2.489412 4.245082 3.229226 7.127257 3.829899 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209929 6.601514 2.936596 37 H 4.818110 2.734900 2.724663 4.588570 2.160815 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636446 2.673579 3.405810 40 H 3.776280 4.027397 2.685768 4.597589 2.150692 41 H 4.924947 7.180558 6.337315 9.863991 6.984299 42 H 7.639954 10.041086 9.638748 13.993076 10.647230 43 H 6.488291 8.720022 8.631028 13.624688 9.850629 44 H 3.343005 5.069780 4.941481 9.816832 6.063090 45 H 2.571651 3.923369 3.505811 8.053036 4.429477 46 H 2.756882 4.791184 4.174127 8.553954 5.068646 47 H 2.695082 4.494712 4.395859 9.426973 5.581254 48 H 3.437676 5.711735 5.399183 10.229357 6.521019 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038264 9.086662 9.048543 7.955404 6.740443 27 C 8.739150 9.657217 9.422708 8.216040 7.123658 28 C 10.121058 11.043107 10.790938 9.565929 8.494020 29 C 10.854832 11.875954 11.752521 10.585818 9.433776 30 C 10.305458 11.423965 11.461825 10.391273 9.153593 31 C 8.942496 10.082151 10.175675 9.154078 7.887102 32 H 8.053453 8.508930 8.218363 7.430746 6.913874 33 H 9.089924 10.064520 10.129242 9.234686 8.168104 34 H 5.155131 6.041670 5.872945 4.756752 3.573854 35 H 6.798194 8.069740 8.394606 7.545759 6.169693 36 H 2.924851 4.245390 5.261180 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130281 8.762100 7.500355 6.509226 42 H 11.934132 12.945658 12.796107 11.610033 10.478217 43 H 11.013417 12.183978 12.307544 11.286125 10.016428 44 H 7.009685 8.170447 8.489819 7.732926 6.498078 45 H 5.364802 6.456130 6.741641 6.029174 4.846680 46 H 6.425435 7.411112 7.280420 6.125353 4.893952 47 H 6.780601 7.934269 8.075977 7.110814 5.798555 48 H 7.825702 8.926553 8.915979 7.805414 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533518 5.463568 6.245202 7.015562 7.070531 33 H 3.044790 3.538996 3.907025 3.884086 3.429572 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022192 4.969732 5.021713 4.065970 36 H 7.287393 8.326594 9.605359 10.008508 9.167039 37 H 8.326599 9.166278 10.530241 11.147923 10.474832 38 H 10.060595 10.676162 12.062283 12.863735 12.365134 39 H 8.192019 8.270428 9.572191 10.686509 10.632246 40 H 5.930957 6.198366 7.549201 8.540899 8.353798 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990454 4.917538 4.969178 4.034984 45 H 3.457247 4.471191 5.688343 6.113776 5.417535 46 H 3.347465 3.694242 4.800358 5.516657 5.290020 47 H 4.007625 4.731024 5.656755 5.990223 5.435535 48 H 2.667860 3.178205 3.938771 4.281101 3.911038 31 32 33 34 35 31 C 0.000000 32 H 6.376478 0.000000 33 H 2.972035 4.165193 0.000000 34 H 4.434412 4.966279 4.925164 0.000000 35 H 2.796650 7.125227 4.720384 3.515220 0.000000 36 H 7.805770 8.861688 8.518202 5.285766 5.201913 37 H 9.093308 8.518454 9.255026 5.684162 6.805443 38 H 11.009713 9.277474 10.904827 7.065712 8.938837 39 H 9.467710 7.466099 9.520572 5.037313 8.088523 40 H 7.143592 6.519774 7.581167 2.783089 5.628325 41 H 3.371841 5.124941 4.127949 3.185735 4.516326 42 H 3.388286 7.773980 4.646100 6.937072 6.028475 43 H 2.134547 7.863806 3.942488 6.556776 4.534104 44 H 2.799660 5.165071 2.694389 3.631110 2.580060 45 H 4.099121 4.604424 3.798660 2.526054 3.094561 46 H 4.288506 7.319739 6.177142 2.624163 3.062930 47 H 4.442087 8.545833 6.759367 3.894081 2.514816 48 H 3.111733 7.776611 5.647105 3.725576 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709139 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866684 10.172207 7.450018 5.536408 42 H 11.070718 12.231008 13.937780 11.671720 9.566015 43 H 9.655823 11.097085 13.091928 11.581354 9.260940 44 H 5.955826 7.009165 8.973058 8.261326 6.070372 45 H 4.829112 5.474630 7.277587 6.600927 4.538217 46 H 5.804370 6.861051 8.438323 6.353500 4.009341 47 H 5.388470 6.968879 8.867552 7.527597 5.133108 48 H 6.710683 8.105470 9.918257 8.070939 5.680760 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966487 4.506679 0.000000 45 H 4.552400 7.169195 6.066692 1.778073 0.000000 46 H 3.522732 6.479670 6.126815 4.755437 4.377617 47 H 4.896008 6.910712 6.020184 4.915418 4.848546 48 H 3.518290 5.183655 4.622074 4.442294 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358990 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927875093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000022 0.000001 -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 4.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2072 1015. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000096 -0.000002898 -0.000001231 2 9 -0.000000905 -0.000001357 -0.000000302 3 9 0.000001168 0.000002872 0.000000817 4 8 0.000000577 0.000000766 0.000000282 5 7 -0.000001949 0.000001036 0.000000760 6 7 -0.000002031 0.000001337 0.000001204 7 7 -0.000002882 0.000002228 0.000001698 8 7 0.000000582 -0.000001064 -0.000000577 9 7 0.000001227 0.000001281 0.000000136 10 6 -0.000002667 0.000002225 0.000001731 11 6 -0.000002626 0.000000985 0.000001181 12 6 -0.000001488 -0.000000493 0.000000270 13 6 -0.000000245 0.000000245 -0.000000058 14 6 0.000000528 -0.000001171 -0.000000611 15 6 0.000001906 -0.000000824 -0.000000853 16 6 0.000000390 -0.000001482 -0.000000711 17 6 0.000000169 -0.000002585 -0.000001132 18 6 0.000000490 -0.000001512 -0.000000731 19 6 0.000001411 0.000000642 0.000000175 20 6 0.000000630 -0.000000953 -0.000000587 21 6 0.000000163 -0.000001422 -0.000000704 22 6 0.000000222 -0.000000877 -0.000000420 23 6 0.000000848 0.000000249 -0.000000281 24 6 0.000001444 0.000000751 -0.000000202 25 6 0.000001133 0.000000217 -0.000000285 26 6 -0.000000025 0.000000397 0.000000175 27 6 0.000000531 0.000001472 0.000000459 28 6 0.000000380 0.000001853 0.000000804 29 6 0.000000103 0.000001210 0.000000387 30 6 -0.000000437 0.000000095 0.000000187 31 6 -0.000000528 -0.000000253 0.000000145 32 1 -0.000002799 0.000002968 0.000002019 33 1 -0.000002562 0.000000832 0.000001074 34 1 0.000000512 0.000000536 0.000000077 35 1 0.000000091 -0.000001777 -0.000000757 36 1 0.000000041 -0.000003279 -0.000001366 37 1 -0.000000281 -0.000002313 -0.000000858 38 1 0.000000035 -0.000001322 -0.000000517 39 1 0.000001873 0.000001589 0.000000138 40 1 0.000001554 0.000000604 -0.000000173 41 1 0.000000861 0.000002033 0.000000575 42 1 0.000000115 0.000001517 0.000000590 43 1 -0.000000811 -0.000000455 0.000000029 44 1 -0.000001862 -0.000000880 0.000000144 45 1 -0.000001462 -0.000000557 0.000000166 46 1 0.000002247 -0.000000203 -0.000000736 47 1 0.000002278 -0.000001631 -0.000001320 48 1 0.000001954 -0.000000632 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 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 0.000000280 RMS 0.000000045 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 75 107 109 DE= 2.00D-11 DEPred=-1.83D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00106 0.00158 0.00259 0.00415 0.00580 Eigenvalues --- 0.00713 0.01010 0.01156 0.01308 0.01623 Eigenvalues --- 0.01776 0.01828 0.01928 0.02087 0.02102 Eigenvalues --- 0.02150 0.02156 0.02187 0.02195 0.02201 Eigenvalues --- 0.02208 0.02212 0.02234 0.02235 0.02246 Eigenvalues --- 0.02255 0.02269 0.02281 0.02297 0.02440 Eigenvalues --- 0.02495 0.02829 0.03155 0.03701 0.04406 Eigenvalues --- 0.04567 0.04924 0.05192 0.05481 0.05583 Eigenvalues --- 0.05680 0.05851 0.06582 0.06696 0.07213 Eigenvalues --- 0.07693 0.08314 0.08785 0.09422 0.12822 Eigenvalues --- 0.14525 0.14819 0.15579 0.15942 0.15970 Eigenvalues --- 0.15985 0.15997 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16035 0.16213 0.17402 0.17850 Eigenvalues --- 0.19142 0.20132 0.21169 0.21994 0.22110 Eigenvalues --- 0.22885 0.22941 0.23024 0.23571 0.23905 Eigenvalues --- 0.24338 0.24567 0.24752 0.24785 0.24998 Eigenvalues --- 0.25049 0.25449 0.25640 0.25843 0.27348 Eigenvalues --- 0.27957 0.29413 0.30433 0.30859 0.31193 Eigenvalues --- 0.33377 0.34023 0.34315 0.34568 0.34624 Eigenvalues --- 0.34663 0.34943 0.35008 0.35382 0.35488 Eigenvalues --- 0.35505 0.35528 0.35549 0.35595 0.35607 Eigenvalues --- 0.35808 0.36001 0.36144 0.36552 0.37827 Eigenvalues --- 0.38954 0.39701 0.40706 0.42543 0.42929 Eigenvalues --- 0.43491 0.43877 0.45792 0.45920 0.45994 Eigenvalues --- 0.46909 0.46929 0.47116 0.47443 0.48091 Eigenvalues --- 0.48686 0.49791 0.50643 0.51238 0.52587 Eigenvalues --- 0.52880 0.53704 0.54809 0.56550 0.60148 Eigenvalues --- 0.64778 0.68454 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.94237047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53305 0.46695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 -0.00000 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2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 -0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 -0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23693 0.00000 0.00000 0.00000 0.00000 1.23694 D6 -0.88288 0.00000 0.00000 0.00000 0.00000 -0.88287 D7 -2.98106 -0.00000 0.00000 0.00000 0.00000 -2.98106 D8 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 -0.00000 0.00000 3.08472 D10 -0.00745 -0.00000 -0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 -0.00000 -0.00000 0.00000 0.00000 -3.14034 D12 -3.07921 -0.00000 -0.00000 0.00000 -0.00000 -3.07921 D13 0.07110 0.00000 -0.00000 0.00000 -0.00000 0.07110 D14 -1.57203 -0.00000 -0.00000 0.00000 -0.00000 -1.57203 D15 2.57297 -0.00000 -0.00000 0.00000 -0.00000 2.57297 D16 0.52033 -0.00000 -0.00000 0.00000 -0.00000 0.52033 D17 1.49284 -0.00000 -0.00000 0.00000 -0.00000 1.49284 D18 -0.64534 -0.00000 -0.00000 0.00000 -0.00000 -0.64534 D19 -2.69799 -0.00000 -0.00000 0.00000 -0.00000 -2.69799 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 0.00000 -0.00000 0.00000 0.00000 -3.13578 D24 0.00505 0.00000 0.00000 -0.00000 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D43 -1.00246 -0.00000 -0.00000 0.00000 0.00000 -1.00245 D44 1.06231 -0.00000 -0.00000 0.00000 0.00000 1.06232 D45 1.05327 0.00000 -0.00000 0.00000 0.00000 1.05327 D46 -3.10686 0.00000 -0.00000 0.00000 0.00000 -3.10685 D47 -1.04208 0.00000 -0.00000 0.00000 0.00000 -1.04208 D48 -0.02086 -0.00000 -0.00000 0.00000 0.00000 -0.02086 D49 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D50 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 D51 -1.06187 0.00000 0.00000 0.00000 0.00000 -1.06187 D52 -2.12299 -0.00000 -0.00000 0.00000 0.00000 -2.12299 D53 1.05022 0.00000 -0.00000 0.00000 0.00000 1.05022 D54 1.01285 0.00000 -0.00000 0.00000 0.00000 1.01285 D55 3.10672 0.00000 -0.00000 0.00000 0.00000 3.10672 D56 -1.08299 -0.00000 -0.00000 0.00000 0.00000 -1.08298 D57 -1.11988 0.00000 0.00000 0.00000 0.00000 -1.11988 D58 0.97399 0.00000 0.00000 0.00000 0.00000 0.97399 D59 3.06747 -0.00000 0.00000 0.00000 0.00000 3.06747 D60 3.09460 0.00000 -0.00000 0.00000 0.00000 3.09460 D61 -1.09471 0.00000 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-0.00000 0.00000 -0.01134 D80 3.11193 0.00000 0.00000 0.00000 0.00000 3.11193 D81 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D82 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D83 0.00793 -0.00000 -0.00000 -0.00000 -0.00000 0.00793 D84 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D85 0.00694 0.00000 -0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 -0.00000 0.00000 0.00000 3.13932 D87 -3.11652 0.00000 -0.00000 0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 -0.00000 -0.00000 -0.00000 0.01585 D89 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D92 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 -0.00000 0.00000 -0.00430 D96 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000065 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.168449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.947454 6.664916 2 9 0 -2.011505 10.803148 2.889737 3 9 0 2.350424 9.529451 -0.057394 4 8 0 1.107017 8.410674 4.442215 5 7 0 1.134182 11.170689 5.057505 6 7 0 2.182722 10.901412 5.860922 7 7 0 2.701771 12.555577 4.412707 8 7 0 -0.483067 7.355960 6.490672 9 7 0 3.712702 4.225016 12.039366 10 6 0 3.095503 11.756011 5.439324 11 6 0 1.462243 12.152966 4.199058 12 6 0 -0.086744 10.392947 5.137921 13 6 0 -0.044997 9.172812 4.182697 14 6 0 -1.330253 8.307964 4.366118 15 6 0 -1.303595 7.079384 3.446960 16 6 0 -1.463256 7.860841 5.798747 17 6 0 -2.194712 7.255924 8.035816 18 6 0 -0.876006 7.013146 7.769669 19 6 0 2.938092 4.698306 11.320500 20 6 0 0.107473 6.424451 8.696819 21 6 0 -0.143013 6.371983 10.074293 22 6 0 0.779585 5.803794 10.938399 23 6 0 1.975775 5.285780 10.427672 24 6 0 2.242432 5.340296 9.055340 25 6 0 1.310199 5.907574 8.199286 26 6 0 0.061075 9.664469 2.744106 27 6 0 1.175285 9.353167 1.965813 28 6 0 1.265832 9.842486 0.671811 29 6 0 0.286636 10.641012 0.103423 30 6 0 -0.829851 10.957618 0.870883 31 6 0 -0.920231 10.467507 2.162850 32 1 0 4.075924 11.808779 5.890968 33 1 0 0.774599 12.537109 3.457941 34 1 0 0.973769 7.975260 5.303787 35 1 0 -2.195506 8.928259 4.118773 36 1 0 -2.751230 7.051407 8.938367 37 1 0 -1.057126 6.792502 10.479337 38 1 0 0.584364 5.766307 12.004030 39 1 0 3.171442 4.937576 8.667892 40 1 0 1.505855 5.947290 7.134026 41 1 0 1.965598 8.736356 2.373613 42 1 0 0.400000 11.002639 -0.911415 43 1 0 -1.629125 11.578433 0.483683 44 1 0 -0.935006 11.038179 4.903692 45 1 0 -0.171303 10.052922 6.171593 46 1 0 -0.415667 6.478946 3.655544 47 1 0 -2.191463 6.465205 3.611194 48 1 0 -1.283141 7.386022 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828295 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660532 4.226026 4.800438 0.000000 5 N 5.455316 3.837922 5.507731 2.827897 0.000000 6 N 5.987606 5.140927 6.077571 3.061641 1.348119 7 N 7.641835 5.254085 5.409500 4.441208 2.188838 8 N 2.555509 5.214015 7.458546 2.799459 4.384247 9 N 9.343829 12.639386 13.278721 9.056823 10.180252 10 C 7.260403 5.787043 5.977175 4.017409 2.082106 11 C 6.584083 3.950095 5.078296 3.766969 1.345147 12 C 4.072516 2.987858 5.803164 2.416294 1.449831 13 C 4.022194 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882761 2.440620 3.840137 15 C 3.723256 3.831194 5.624516 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957837 4.272145 17 C 1.716959 6.252879 9.556529 5.014862 5.939467 18 C 2.539534 6.282293 8.832019 4.117938 5.355545 19 C 8.188717 11.525856 12.375047 8.027784 9.185366 20 C 3.984518 7.575305 9.555527 4.800607 6.068403 21 C 4.696664 8.645480 10.901280 6.118753 7.058822 22 C 6.071686 9.877483 11.715610 7.007385 7.969581 23 C 6.755367 10.156781 11.317496 6.807746 8.011188 24 C 6.293537 9.271104 10.030085 5.656617 7.155724 25 C 4.977569 7.949318 9.075948 4.519113 6.132060 26 C 5.240833 2.369259 3.620463 2.355752 2.961768 27 C 6.417442 3.621010 2.346358 2.650570 3.586591 28 C 7.575754 4.072224 1.343901 4.036242 4.584296 29 C 7.801860 3.615423 2.349607 4.946974 5.053892 30 C 6.868953 2.344342 3.607701 4.795079 4.629322 31 C 5.549094 1.353477 4.062834 3.679102 3.618577 32 H 8.065743 6.861156 6.599675 4.739241 3.123406 33 H 6.731996 3.330443 4.887414 4.255204 2.134246 34 H 4.165588 4.768275 5.749170 0.974499 3.208918 35 H 2.834426 2.249354 6.202200 3.358447 4.122685 36 H 2.452826 7.156024 10.634439 6.078574 6.864838 37 H 4.417728 8.637021 11.407234 6.614291 7.305246 38 H 6.771100 10.732131 12.757671 8.027882 8.818382 39 H 7.120637 9.729077 9.893938 5.846419 7.485789 40 H 4.918535 7.346099 8.078471 3.670584 5.633292 41 H 6.582506 4.511691 2.585901 2.263260 3.717594 42 H 8.834318 4.505986 2.589167 5.989950 6.016251 43 H 7.291849 2.556634 4.508647 5.761175 5.359287 44 H 4.094817 2.295670 6.138623 3.359553 2.079124 45 H 3.531333 3.836633 6.740431 2.705888 2.048142 46 H 4.207384 4.672460 5.544614 2.582439 5.136144 47 H 3.481042 4.401209 6.593700 3.918599 5.940818 48 H 4.619221 3.528214 4.881589 3.307319 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480318 6.441828 0.000000 9 N 9.224330 11.339584 7.628584 0.000000 10 C 1.319565 1.359512 5.768183 10.032815 0.000000 11 C 2.201651 1.320671 5.661006 11.374857 2.088868 12 C 2.435517 3.602599 3.348178 10.005454 3.474979 13 C 3.281346 4.363570 2.969782 10.016399 4.256144 14 C 4.615344 5.856757 2.477451 10.048910 5.712102 15 C 5.708723 6.853051 3.164482 10.350850 6.722530 16 C 4.747852 6.427216 1.301705 8.885668 6.006980 17 C 6.097678 8.073958 2.308074 7.753216 7.414778 18 C 5.302617 7.401907 1.381215 6.860045 6.610458 19 C 8.297957 10.464710 6.488042 1.157927 9.188264 20 C 5.691410 7.916736 2.466481 5.385890 6.925686 21 C 6.608877 8.853428 3.731780 4.830893 7.807604 22 C 7.330435 9.584677 4.877067 3.508254 8.428060 23 C 7.241088 9.463447 5.082471 2.596093 8.246290 24 C 6.413570 8.592166 4.250737 3.508555 7.413818 25 C 5.582800 7.776285 2.869318 4.832105 6.708868 26 C 3.968117 4.256290 4.434192 11.372066 4.565796 27 C 4.310901 4.309627 5.216639 11.585029 4.639631 28 C 5.374838 4.839120 6.565105 12.913731 5.453297 29 C 6.067269 5.297959 7.223639 13.977470 6.132275 30 C 5.829172 5.250747 6.683878 13.809335 6.075893 31 C 4.846888 4.747714 5.348165 12.568942 5.340565 32 H 2.099626 2.152036 6.400909 9.769759 1.080737 33 H 3.229959 2.150793 6.133799 12.303016 3.150014 34 H 3.214705 4.975874 1.978535 8.181327 4.337533 35 H 5.108551 6.101406 3.321216 10.943638 6.142866 36 H 6.974029 8.972887 3.350899 7.706302 8.280150 37 H 6.979220 9.173132 4.068965 5.637104 8.202590 38 H 8.164669 10.402201 5.836396 3.487596 9.234594 39 H 6.665133 8.738486 4.893292 3.488200 7.544566 40 H 5.159677 7.246051 2.520728 5.647899 6.256215 41 H 4.110467 4.391618 4.985141 10.808855 4.448998 42 H 7.003777 6.004669 8.298733 14.987758 6.940115 43 H 6.625951 5.928633 7.431463 14.701757 6.849234 44 H 3.264234 3.971110 4.035033 10.905880 4.128824 45 H 2.521484 4.196607 2.733608 9.136780 3.756161 46 H 5.583325 6.871474 2.968442 9.613121 6.584648 47 H 6.623798 7.853585 3.464600 10.531462 7.699785 48 H 6.029638 6.830790 4.169477 11.308897 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551042 1.534591 0.000000 16 C 5.435061 2.956863 2.518798 1.506663 2.483359 17 C 7.216305 4.762588 4.810641 3.914175 4.677912 18 C 6.680899 4.355696 4.268618 3.669748 4.344311 19 C 10.414653 8.933244 8.936904 8.922545 9.254948 20 C 7.408180 5.334082 5.287157 4.936562 5.475498 21 C 8.397320 6.367031 6.524197 6.143355 6.765272 22 C 9.284219 7.446905 7.594059 7.342831 7.879621 23 C 9.285342 7.636662 7.628384 7.536965 7.918436 24 C 8.402656 6.804448 6.607810 6.599994 6.859494 25 C 7.418211 5.607314 5.350825 5.237082 5.548843 26 C 3.205117 2.506567 1.523982 2.531170 3.006491 27 C 3.592855 3.568771 2.536965 3.623760 3.675422 28 C 4.221181 4.698788 3.806975 4.768891 4.683817 29 C 4.521315 5.054416 4.348111 5.121329 5.137438 30 C 4.214178 4.367914 3.843129 4.414492 4.679882 31 C 3.558524 3.090518 2.553830 3.112255 3.643525 32 H 3.132467 4.460881 5.181554 6.618732 7.568327 33 H 1.081515 2.856865 3.537726 4.810494 5.840014 34 H 4.348822 2.645261 1.931025 2.509668 3.071936 35 H 4.876915 2.762399 2.165313 1.092981 2.159902 36 H 8.138815 5.719158 5.868599 4.950109 5.679083 37 H 8.632710 6.514259 6.807199 6.304178 7.042540 38 H 10.123125 8.306602 8.554158 8.274266 8.860700 39 H 8.657580 7.268944 6.956988 7.080257 7.202183 40 H 6.864863 5.126858 4.638909 4.612765 4.771699 41 H 3.906256 3.820707 2.739667 3.875078 3.819064 42 H 5.344956 6.099435 5.431047 6.173119 6.106520 43 H 4.867304 5.044427 4.688195 5.085135 5.397075 44 H 2.736067 1.091209 2.188959 2.810566 4.234381 45 H 3.312030 1.091442 2.178590 2.765463 4.188990 46 H 6.001370 4.198217 2.769873 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169644 1.092016 48 H 5.788079 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939363 3.765107 2.455004 2.421152 25 C 4.155706 3.758879 2.487237 3.722142 1.400446 26 C 3.861022 6.236334 5.758812 10.319618 6.777511 27 C 4.886750 7.252603 6.585457 10.596480 7.417819 28 C 6.136800 8.537813 7.935504 11.943769 8.799177 29 C 6.574815 8.974340 8.560635 12.967991 9.573815 30 C 5.854492 8.179343 7.946964 12.750328 9.092494 31 C 4.506587 6.813978 6.585664 11.490555 7.752110 32 H 6.802737 8.040506 7.144874 9.018498 7.253439 33 H 5.688132 7.593726 7.199282 11.311382 8.078087 34 H 2.489412 4.245080 3.229227 7.127259 3.829901 35 H 2.120821 4.259100 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818113 2.734896 2.724663 4.588570 2.160816 38 H 6.861877 5.068426 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027400 2.685768 4.597589 2.150692 41 H 4.924948 7.180558 6.337317 9.863994 6.984302 42 H 7.639954 10.041083 9.638748 13.993079 10.647231 43 H 6.488290 8.720016 8.631027 13.624691 9.850629 44 H 3.342999 5.069765 4.941477 9.816837 6.063090 45 H 2.571649 3.923355 3.505809 8.053042 4.429479 46 H 2.756882 4.791188 4.174123 8.553941 5.068638 47 H 2.695083 4.494722 4.395859 9.426964 5.581249 48 H 3.437676 5.711740 5.399181 10.229348 6.521013 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038268 9.086666 9.048545 7.955404 6.740442 27 C 8.739154 9.657222 9.422711 8.216041 7.123658 28 C 10.121062 11.043111 10.790941 9.565930 8.494020 29 C 10.854836 11.875959 11.752524 10.585818 9.433775 30 C 10.305462 11.423969 11.461827 10.391273 9.153592 31 C 8.942499 10.082155 10.175677 9.154077 7.887100 32 H 8.053470 8.508951 8.218383 7.430761 6.913884 33 H 9.089934 10.064532 10.129252 9.234691 8.168106 34 H 5.155136 6.041674 5.872948 4.756752 3.573853 35 H 6.798197 8.069742 8.394607 7.545757 6.169691 36 H 2.924848 4.245388 5.261182 5.279985 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326883 9.130286 8.762103 7.500356 6.509226 42 H 11.934136 12.945662 12.796110 11.610034 10.478217 43 H 11.013421 12.183982 12.307546 11.286124 10.016426 44 H 7.009689 8.170453 8.489823 7.732927 6.498076 45 H 5.364809 6.456138 6.741646 6.029175 4.846679 46 H 6.425427 7.411102 7.280409 6.125341 4.893942 47 H 6.780596 7.934262 8.075969 7.110806 5.798549 48 H 7.825697 8.926547 8.915970 7.805404 6.523572 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533517 5.463569 6.245200 7.015559 7.070527 33 H 3.044788 3.538995 3.907022 3.884081 3.429565 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022191 4.969731 5.021712 4.065969 36 H 7.287388 8.326592 9.605356 10.008503 9.167032 37 H 8.326605 9.166284 10.530247 11.147929 10.474838 38 H 10.060600 10.676167 12.062289 12.863741 12.365139 39 H 8.192017 8.270427 9.572189 10.686507 10.632244 40 H 5.930953 6.198363 7.549198 8.540896 8.353794 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917539 4.969179 4.034984 45 H 3.457247 4.471190 5.688342 6.113775 5.417534 46 H 3.347470 3.694247 4.800365 5.516664 5.290027 47 H 4.007625 4.731025 5.656756 5.990225 5.435538 48 H 2.667861 3.178204 3.938772 4.281105 3.911044 31 32 33 34 35 31 C 0.000000 32 H 6.376475 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966287 4.925168 0.000000 35 H 2.796649 7.125229 4.720383 3.515219 0.000000 36 H 7.805762 8.861673 8.518185 5.285764 5.201912 37 H 9.093313 8.518472 9.255038 5.684168 6.805449 38 H 11.009718 9.277498 10.904842 7.065717 8.938841 39 H 9.467708 7.466112 9.520575 5.037310 8.088520 40 H 7.143587 6.519778 7.581164 2.783084 5.628321 41 H 3.371841 5.124944 4.127949 3.185736 4.516326 42 H 3.388286 7.773976 4.646095 6.937072 6.028474 43 H 2.134547 7.863801 3.942481 6.556776 4.534103 44 H 2.799660 5.165071 2.694390 3.631111 2.580062 45 H 4.099120 4.604423 3.798660 2.526055 3.094565 46 H 4.288512 7.319742 6.177144 2.624155 3.062930 47 H 4.442089 8.545834 6.759366 3.894076 2.514814 48 H 3.111738 7.776610 5.647105 3.725569 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709135 2.464195 0.000000 39 H 6.294401 4.960129 4.302276 0.000000 40 H 4.753682 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866690 10.172214 7.450017 5.536406 42 H 11.070714 12.231014 13.937786 11.671719 9.566012 43 H 9.655815 11.097090 13.091933 11.581352 9.260936 44 H 5.955806 7.009172 8.973066 8.261324 6.070366 45 H 4.829095 5.474640 7.277597 6.600926 4.538210 46 H 5.804377 6.861044 8.438313 6.353487 4.009332 47 H 5.388483 6.968875 8.867545 7.527589 5.133102 48 H 6.710689 8.105468 9.918252 8.070927 5.680751 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966488 4.506679 0.000000 45 H 4.552400 7.169194 6.066691 1.778073 0.000000 46 H 3.522736 6.479678 6.126822 4.755437 4.377615 47 H 4.896008 6.910715 6.020187 4.915417 4.848546 48 H 3.518286 5.183659 4.622082 4.442295 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929451572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000021 0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 36. 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 3.77D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000059 -0.000002991 -0.000001236 2 9 -0.000001009 -0.000001292 -0.000000270 3 9 0.000000999 0.000002898 0.000000918 4 8 0.000000450 0.000000880 0.000000220 5 7 -0.000002168 0.000000796 0.000000906 6 7 -0.000002008 0.000001407 0.000001138 7 7 -0.000002991 0.000002173 0.000001778 8 7 0.000000649 -0.000000793 -0.000000542 9 7 0.000001244 0.000001269 0.000000187 10 6 -0.000002536 0.000002211 0.000001628 11 6 -0.000002488 0.000001157 0.000001162 12 6 -0.000001359 -0.000000270 0.000000297 13 6 -0.000000123 -0.000000046 0.000000072 14 6 0.000000602 -0.000001048 -0.000000570 15 6 0.000001832 -0.000000906 -0.000000912 16 6 0.000000385 -0.000001551 -0.000000723 17 6 0.000000132 -0.000002711 -0.000001165 18 6 0.000000439 -0.000001486 -0.000000731 19 6 0.000001173 0.000000771 -0.000000118 20 6 0.000000601 -0.000000917 -0.000000557 21 6 0.000000209 -0.000001431 -0.000000623 22 6 0.000000381 -0.000000844 -0.000000500 23 6 0.000000974 0.000000191 -0.000000118 24 6 0.000001346 0.000000720 -0.000000080 25 6 0.000001248 0.000000117 -0.000000273 26 6 0.000000036 0.000000377 0.000000140 27 6 0.000000483 0.000001464 0.000000503 28 6 0.000000563 0.000001849 0.000000577 29 6 0.000000089 0.000001182 0.000000470 30 6 -0.000000448 0.000000104 0.000000189 31 6 -0.000000474 -0.000000248 -0.000000017 32 1 -0.000002800 0.000002931 0.000002010 33 1 -0.000002590 0.000000837 0.000001078 34 1 0.000000500 0.000000570 0.000000084 35 1 0.000000113 -0.000001751 -0.000000753 36 1 0.000000018 -0.000003328 -0.000001393 37 1 -0.000000264 -0.000002264 -0.000000855 38 1 0.000000051 -0.000001265 -0.000000539 39 1 0.000001834 0.000001549 0.000000131 40 1 0.000001525 0.000000541 -0.000000197 41 1 0.000000859 0.000002029 0.000000601 42 1 0.000000132 0.000001507 0.000000587 43 1 -0.000000814 -0.000000453 0.000000042 44 1 -0.000001873 -0.000000904 0.000000152 45 1 -0.000001485 -0.000000580 0.000000155 46 1 0.000002262 -0.000000187 -0.000000719 47 1 0.000002290 -0.000001637 -0.000001322 48 1 0.000001956 -0.000000624 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000034 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= -1.27D-11 DEPred=-1.17D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00236 0.00308 0.00400 0.00526 Eigenvalues --- 0.00718 0.00987 0.01130 0.01343 0.01620 Eigenvalues --- 0.01779 0.01833 0.01928 0.02079 0.02098 Eigenvalues --- 0.02150 0.02156 0.02188 0.02196 0.02203 Eigenvalues --- 0.02204 0.02211 0.02226 0.02234 0.02253 Eigenvalues --- 0.02269 0.02273 0.02284 0.02302 0.02419 Eigenvalues --- 0.02496 0.02822 0.03118 0.03676 0.04522 Eigenvalues --- 0.04636 0.04880 0.05128 0.05476 0.05590 Eigenvalues --- 0.05687 0.05868 0.06474 0.06877 0.07097 Eigenvalues --- 0.07716 0.08731 0.08784 0.09519 0.13013 Eigenvalues --- 0.14057 0.14816 0.15555 0.15938 0.15974 Eigenvalues --- 0.15990 0.15996 0.16001 0.16004 0.16011 Eigenvalues --- 0.16012 0.16029 0.16206 0.17284 0.17841 Eigenvalues --- 0.19121 0.20153 0.21615 0.21960 0.22073 Eigenvalues --- 0.22888 0.22915 0.23089 0.23320 0.23868 Eigenvalues --- 0.24332 0.24534 0.24702 0.24830 0.25033 Eigenvalues --- 0.25065 0.25444 0.25597 0.25828 0.27440 Eigenvalues --- 0.27768 0.29374 0.30519 0.30878 0.31367 Eigenvalues --- 0.33395 0.34187 0.34318 0.34569 0.34615 Eigenvalues --- 0.34725 0.34915 0.35016 0.35384 0.35485 Eigenvalues --- 0.35497 0.35525 0.35551 0.35601 0.35644 Eigenvalues --- 0.35808 0.35984 0.36130 0.36947 0.37734 Eigenvalues --- 0.38939 0.39736 0.40511 0.42541 0.42792 Eigenvalues --- 0.43354 0.43667 0.45677 0.45885 0.45954 Eigenvalues --- 0.46893 0.46973 0.47104 0.47540 0.48065 Eigenvalues --- 0.48547 0.50037 0.50793 0.52256 0.52517 Eigenvalues --- 0.53301 0.53685 0.54780 0.56535 0.60096 Eigenvalues --- 0.64696 0.68381 1.30332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.11029015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61796 0.38204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 -0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 -0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92737 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 1.90981 -0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 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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=-7.874176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947433 6.664908 2 9 0 -2.011504 10.803153 2.889741 3 9 0 2.350421 9.529453 -0.057396 4 8 0 1.107014 8.410670 4.442211 5 7 0 1.134186 11.170682 5.057509 6 7 0 2.182724 10.901400 5.860927 7 7 0 2.701781 12.555565 4.412714 8 7 0 -0.483068 7.355961 6.490671 9 7 0 3.712710 4.225042 12.039373 10 6 0 3.095508 11.755996 5.439331 11 6 0 1.462251 12.152958 4.199063 12 6 0 -0.086743 10.392943 5.137922 13 6 0 -0.044999 9.172810 4.182696 14 6 0 -1.330256 8.307964 4.366116 15 6 0 -1.303602 7.079388 3.446954 16 6 0 -1.463259 7.860837 5.798744 17 6 0 -2.194718 7.255904 8.035808 18 6 0 -0.876008 7.013139 7.769665 19 6 0 2.938098 4.698326 11.320504 20 6 0 0.107473 6.424451 8.696817 21 6 0 -0.143012 6.371991 10.074291 22 6 0 0.779589 5.803808 10.938399 23 6 0 1.975779 5.285793 10.427674 24 6 0 2.242434 5.340301 9.055340 25 6 0 1.310199 5.907573 8.199285 26 6 0 0.061074 9.664470 2.744107 27 6 0 1.175282 9.353167 1.965812 28 6 0 1.265830 9.842489 0.671811 29 6 0 0.286635 10.641018 0.103425 30 6 0 -0.829851 10.957625 0.870887 31 6 0 -0.920231 10.467511 2.162853 32 1 0 4.075929 11.808761 5.890977 33 1 0 0.774610 12.537104 3.457945 34 1 0 0.973768 7.975258 5.303785 35 1 0 -2.195508 8.928262 4.118775 36 1 0 -2.751236 7.051379 8.938357 37 1 0 -1.057125 6.792511 10.479334 38 1 0 0.584370 5.766327 12.004031 39 1 0 3.171444 4.937580 8.667894 40 1 0 1.505853 5.947283 7.134025 41 1 0 1.965594 8.736354 2.373610 42 1 0 0.399999 11.002647 -0.911412 43 1 0 -1.629123 11.578442 0.483688 44 1 0 -0.935003 11.038179 4.903694 45 1 0 -0.171304 10.052917 6.171593 46 1 0 -0.415675 6.478947 3.655535 47 1 0 -2.191471 6.465209 3.611187 48 1 0 -1.283148 7.386029 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828303 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660535 4.226026 4.800437 0.000000 5 N 5.455328 3.837924 5.507731 2.827896 0.000000 6 N 5.987615 5.140929 6.077573 3.061640 1.348119 7 N 7.641847 5.254089 5.409499 4.441205 2.188838 8 N 2.555509 5.214014 7.458545 2.799457 4.384240 9 N 9.343829 12.639380 13.278721 9.056820 10.180232 10 C 7.260413 5.787045 5.977177 4.017407 2.082106 11 C 6.584097 3.950098 5.078293 3.766966 1.345147 12 C 4.072528 2.987858 5.803163 2.416294 1.449831 13 C 4.022199 2.863021 4.882991 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723249 3.831193 5.624515 2.928126 5.027463 16 C 1.734123 4.173739 7.184901 2.957837 4.272145 17 C 1.716959 6.252883 9.556529 5.014864 5.939474 18 C 2.539534 6.282293 8.832019 4.117938 5.355542 19 C 8.188717 11.525850 12.375045 8.027781 9.185347 20 C 3.984518 7.575303 9.555527 4.800606 6.068395 21 C 4.696665 8.645474 10.901278 6.118750 7.058809 22 C 6.071686 9.877477 11.715607 7.007382 7.969564 23 C 6.755367 10.156776 11.317495 6.807743 8.011172 24 C 6.293537 9.271103 10.030086 5.656616 7.155712 25 C 4.977569 7.949319 9.075949 4.519113 6.132052 26 C 5.240837 2.369259 3.620463 2.355752 2.961769 27 C 6.417444 3.621010 2.346358 2.650569 3.586591 28 C 7.575756 4.072224 1.343901 4.036242 4.584296 29 C 7.801863 3.615424 2.349607 4.946973 5.053893 30 C 6.868958 2.344342 3.607701 4.795079 4.629323 31 C 5.549099 1.353477 4.062834 3.679102 3.618578 32 H 8.065753 6.861159 6.599678 4.739240 3.123406 33 H 6.732011 3.330447 4.887408 4.255200 2.134246 34 H 4.165591 4.768275 5.749170 0.974499 3.208912 35 H 2.834427 2.249355 6.202201 3.358447 4.122685 36 H 2.452826 7.156030 10.634440 6.078577 6.864849 37 H 4.417729 8.637014 11.407230 6.614287 7.305232 38 H 6.771101 10.732122 12.757667 8.027878 8.818363 39 H 7.120637 9.729077 9.893941 5.846420 7.485778 40 H 4.918534 7.346102 8.078475 3.670587 5.633290 41 H 6.582508 4.511691 2.585901 2.263259 3.717594 42 H 8.834321 4.505986 2.589167 5.989950 6.016252 43 H 7.291854 2.556634 4.508647 5.761175 5.359289 44 H 4.094833 2.295669 6.138621 3.359553 2.079124 45 H 3.531346 3.836632 6.740431 2.705889 2.048142 46 H 4.207377 4.672458 5.544613 2.582440 5.136144 47 H 3.481030 4.401207 6.593699 3.918600 5.940818 48 H 4.619215 3.528212 4.881588 3.307320 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480308 6.441820 0.000000 9 N 9.224305 11.339555 7.628584 0.000000 10 C 1.319565 1.359512 5.768174 10.032784 0.000000 11 C 2.201651 1.320671 5.660999 11.374835 2.088868 12 C 2.435517 3.602599 3.348173 10.005442 3.474979 13 C 3.281345 4.363569 2.969780 10.016394 4.256144 14 C 4.615343 5.856757 2.477452 10.048911 5.712101 15 C 5.708722 6.853050 3.164488 10.350862 6.722529 16 C 4.747850 6.427216 1.301705 8.885668 6.006979 17 C 6.097683 8.073965 2.308074 7.753216 7.414783 18 C 5.302612 7.401903 1.381215 6.860045 6.610453 19 C 8.297933 10.464684 6.488042 1.157927 9.188236 20 C 5.691398 7.916724 2.466481 5.385890 6.925673 21 C 6.608860 8.853411 3.731779 4.830892 7.807585 22 C 7.330414 9.584655 4.877066 3.508253 8.428036 23 C 7.241066 9.463424 5.082471 2.596093 8.246265 24 C 6.413553 8.592148 4.250738 3.508556 7.413798 25 C 5.582789 7.776273 2.869320 4.832106 6.708855 26 C 3.968118 4.256291 4.434190 11.372062 4.565797 27 C 4.310903 4.309626 5.216638 11.585027 4.639632 28 C 5.374840 4.839121 6.565104 12.913729 5.453299 29 C 6.067271 5.297961 7.223638 13.977467 6.132278 30 C 5.829174 5.250750 6.683877 13.809331 6.075897 31 C 4.846889 4.747716 5.348164 12.568938 5.340567 32 H 2.099626 2.152036 6.400899 9.769723 1.080737 33 H 3.229959 2.150793 6.133793 12.302996 3.150014 34 H 3.214698 4.975866 1.978534 8.181324 4.337526 35 H 5.108550 6.101406 3.321215 10.943637 6.142865 36 H 6.974038 8.972898 3.350899 7.706301 8.280158 37 H 6.979203 9.173115 4.068962 5.637104 8.202571 38 H 8.164645 10.402176 5.836394 3.487595 9.234567 39 H 6.665117 8.738469 4.893294 3.488201 7.544547 40 H 5.159671 7.246045 2.520731 5.647900 6.256208 41 H 4.110468 4.391615 4.985140 10.808854 4.448998 42 H 7.003780 6.004671 8.298732 14.987756 6.940118 43 H 6.625953 5.928637 7.431462 14.701752 6.849238 44 H 3.264234 3.971110 4.035030 10.905869 4.128824 45 H 2.521484 4.196607 2.733602 9.136768 3.756161 46 H 5.583325 6.871472 2.968449 9.613136 6.584647 47 H 6.623798 7.853584 3.464607 10.531477 7.699784 48 H 6.029638 6.830789 4.169481 11.308908 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827240 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956864 2.518799 1.506664 2.483359 17 C 7.216313 4.762595 4.810644 3.914174 4.677909 18 C 6.680897 4.355696 4.268618 3.669749 4.344313 19 C 10.414632 8.933232 8.936899 8.922546 9.254959 20 C 7.408171 5.334077 5.287155 4.936563 5.475503 21 C 8.397306 6.367022 6.524193 6.143354 6.765278 22 C 9.284201 7.446894 7.594054 7.342830 7.879629 23 C 9.285324 7.636652 7.628380 7.536966 7.918445 24 C 8.402642 6.804441 6.607809 6.599997 6.859504 25 C 7.418202 5.607311 5.350824 5.237085 5.548852 26 C 3.205116 2.506567 1.523982 2.531170 3.006490 27 C 3.592853 3.568771 2.536965 3.623760 3.675422 28 C 4.221179 4.698787 3.806975 4.768891 4.683816 29 C 4.521315 5.054415 4.348111 5.121329 5.137436 30 C 4.214180 4.367913 3.843129 4.414492 4.679881 31 C 3.558526 3.090518 2.553830 3.112255 3.643524 32 H 3.132467 4.460881 5.181554 6.618731 7.568327 33 H 1.081515 2.856864 3.537724 4.810495 5.840013 34 H 4.348816 2.645259 1.931025 2.509670 3.071941 35 H 4.876916 2.762398 2.165313 1.092981 2.159902 36 H 8.138826 5.719168 5.868603 4.950108 5.679079 37 H 8.632696 6.514249 6.807193 6.304176 7.042544 38 H 10.123104 8.306589 8.554151 8.274264 8.860707 39 H 8.657567 7.268939 6.956988 7.080260 7.202194 40 H 6.864860 5.126859 4.638912 4.612770 4.771708 41 H 3.906253 3.820706 2.739666 3.875078 3.819064 42 H 5.344956 6.099435 5.431046 6.173120 6.106519 43 H 4.867307 5.044426 4.688195 5.085135 5.397073 44 H 2.736067 1.091209 2.188959 2.810567 4.234381 45 H 3.312031 1.091441 2.178590 2.765462 4.188990 46 H 6.001369 4.198218 2.769873 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239788 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539917 4.939362 3.765107 2.455004 2.421152 25 C 4.155707 3.758878 2.487237 3.722142 1.400446 26 C 3.861022 6.236336 5.758812 10.319614 6.777509 27 C 4.886750 7.252604 6.585456 10.596477 7.417818 28 C 6.136800 8.537814 7.935504 11.943766 8.799176 29 C 6.574815 8.974342 8.560635 12.967988 9.573814 30 C 5.854492 8.179346 7.946964 12.750324 9.092493 31 C 4.506588 6.813981 6.585665 11.490551 7.752109 32 H 6.802735 8.040510 7.144867 9.018464 7.253425 33 H 5.688134 7.593734 7.199281 11.311363 8.078080 34 H 2.489413 4.245082 3.229227 7.127256 3.829900 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818110 2.734899 2.724663 4.588571 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185299 5.879613 4.636446 2.673580 3.405810 40 H 3.776280 4.027397 2.685768 4.597589 2.150692 41 H 4.924948 7.180558 6.337317 9.863992 6.984301 42 H 7.639954 10.041085 9.638748 13.993076 10.647230 43 H 6.488291 8.720020 8.631027 13.624686 9.850628 44 H 3.343003 5.069775 4.941479 9.816827 6.063087 45 H 2.571650 3.923364 3.505808 8.053031 4.429474 46 H 2.756882 4.791184 4.174126 8.553955 5.068646 47 H 2.695083 4.494717 4.395862 9.426978 5.581257 48 H 3.437676 5.711737 5.399183 10.229358 6.521019 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038263 9.086661 9.048542 7.955403 6.740442 27 C 8.739151 9.657218 9.422709 8.216041 7.123659 28 C 10.121059 11.043107 10.790939 9.565930 8.494021 29 C 10.854832 11.875954 11.752521 10.585818 9.433777 30 C 10.305457 11.423963 11.461824 10.391272 9.153593 31 C 8.942495 10.082149 10.175674 9.154076 7.887101 32 H 8.053449 8.508924 8.218355 7.430738 6.913868 33 H 9.089922 10.064517 10.129236 9.234680 8.168099 34 H 5.155133 6.041670 5.872945 4.756751 3.573853 35 H 6.798194 8.069739 8.394606 7.545758 6.169692 36 H 2.924851 4.245390 5.261181 5.279982 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326880 9.130283 8.762101 7.500356 6.509227 42 H 11.934133 12.945658 12.796108 11.610034 10.478218 43 H 11.013416 12.183977 12.307542 11.286123 10.016427 44 H 7.009682 8.170443 8.489814 7.732922 6.498074 45 H 5.364799 6.456127 6.741636 6.029169 4.846675 46 H 6.425435 7.411112 7.280421 6.125353 4.893952 47 H 6.780604 7.934273 8.075982 7.110818 5.798559 48 H 7.825702 8.926553 8.915979 7.805414 6.523580 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533519 5.463571 6.245203 7.015563 7.070531 33 H 3.044787 3.538990 3.907018 3.884079 3.429566 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022191 4.969732 5.021713 4.065970 36 H 7.287391 8.326594 9.605358 10.008506 9.167036 37 H 8.326600 9.166279 10.530242 11.147923 10.474831 38 H 10.060594 10.676162 12.062284 12.863735 12.365132 39 H 8.192018 8.270428 9.572191 10.686509 10.632245 40 H 5.930957 6.198367 7.549202 8.540900 8.353798 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917537 4.969176 4.034982 45 H 3.457247 4.471190 5.688342 6.113774 5.417534 46 H 3.347469 3.694246 4.800363 5.516662 5.290025 47 H 4.007625 4.731024 5.656755 5.990224 5.435536 48 H 2.667860 3.178204 3.938771 4.281103 3.911041 31 32 33 34 35 31 C 0.000000 32 H 6.376478 0.000000 33 H 2.972030 4.165193 0.000000 34 H 4.434412 4.966280 4.925162 0.000000 35 H 2.796650 7.125229 4.720385 3.515220 0.000000 36 H 7.805766 8.861681 8.518197 5.285766 5.201912 37 H 9.093306 8.518452 9.255026 5.684164 6.805444 38 H 11.009711 9.277468 10.904824 7.065713 8.938837 39 H 9.467708 7.466089 9.520564 5.037311 8.088523 40 H 7.143591 6.519768 7.581162 2.783087 5.628325 41 H 3.371841 5.124945 4.127944 3.185736 4.516326 42 H 3.388286 7.773980 4.646093 6.937072 6.028475 43 H 2.134547 7.863805 3.942483 6.556776 4.534104 44 H 2.799658 5.165071 2.694390 3.631110 2.580062 45 H 4.099119 4.604423 3.798660 2.526054 3.094562 46 H 4.288510 7.319741 6.177142 2.624162 3.062930 47 H 4.442088 8.545834 6.759366 3.894082 2.514814 48 H 3.111736 7.776611 5.647102 3.725574 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753678 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866686 10.172209 7.450018 5.536409 42 H 11.070716 12.231008 13.937780 11.671720 9.566017 43 H 9.655820 11.097083 13.091926 11.581353 9.260940 44 H 5.955819 7.009164 8.973054 8.261320 6.070368 45 H 4.829106 5.474629 7.277584 6.600921 4.538211 46 H 5.804372 6.861050 8.438323 6.353501 4.009342 47 H 5.388475 6.968881 8.867556 7.527602 5.133112 48 H 6.710685 8.105471 9.918258 8.070938 5.680760 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966485 4.506677 0.000000 45 H 4.552400 7.169194 6.066690 1.778074 0.000000 46 H 3.522735 6.479676 6.126820 4.755438 4.377617 47 H 4.896008 6.910714 6.020186 4.915418 4.848547 48 H 3.518287 5.183658 4.622079 4.442294 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930914264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000020 -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 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000116 -0.000002934 -0.000001220 2 9 -0.000001016 -0.000001313 -0.000000273 3 9 0.000001014 0.000002909 0.000000925 4 8 0.000000474 0.000000878 0.000000273 5 7 -0.000002119 0.000000719 0.000000834 6 7 -0.000002034 0.000001449 0.000001274 7 7 -0.000002985 0.000002178 0.000001790 8 7 0.000000638 -0.000000987 -0.000000617 9 7 0.000001279 0.000001199 0.000000114 10 6 -0.000002563 0.000002235 0.000001537 11 6 -0.000002462 0.000001222 0.000001203 12 6 -0.000001348 -0.000000289 0.000000249 13 6 -0.000000139 -0.000000055 0.000000091 14 6 0.000000582 -0.000001074 -0.000000587 15 6 0.000001802 -0.000000890 -0.000000886 16 6 0.000000317 -0.000001512 -0.000000748 17 6 0.000000151 -0.000002559 -0.000001090 18 6 0.000000421 -0.000001521 -0.000000753 19 6 0.000001151 0.000000811 0.000000062 20 6 0.000000605 -0.000000910 -0.000000546 21 6 0.000000201 -0.000001431 -0.000000607 22 6 0.000000290 -0.000000867 -0.000000463 23 6 0.000000973 0.000000178 -0.000000200 24 6 0.000001356 0.000000752 -0.000000172 25 6 0.000001287 0.000000134 -0.000000285 26 6 0.000000016 0.000000400 0.000000119 27 6 0.000000505 0.000001469 0.000000493 28 6 0.000000557 0.000001856 0.000000557 29 6 0.000000069 0.000001192 0.000000475 30 6 -0.000000438 0.000000090 0.000000175 31 6 -0.000000477 -0.000000259 -0.000000042 32 1 -0.000002820 0.000002930 0.000002015 33 1 -0.000002584 0.000000843 0.000001074 34 1 0.000000493 0.000000548 0.000000057 35 1 0.000000128 -0.000001776 -0.000000759 36 1 0.000000037 -0.000003299 -0.000001358 37 1 -0.000000276 -0.000002272 -0.000000856 38 1 0.000000037 -0.000001301 -0.000000536 39 1 0.000001853 0.000001560 0.000000130 40 1 0.000001541 0.000000572 -0.000000196 41 1 0.000000861 0.000002041 0.000000611 42 1 0.000000130 0.000001502 0.000000590 43 1 -0.000000824 -0.000000467 0.000000043 44 1 -0.000001869 -0.000000922 0.000000178 45 1 -0.000001491 -0.000000577 0.000000179 46 1 0.000002285 -0.000000195 -0.000000717 47 1 0.000002316 -0.000001622 -0.000001320 48 1 0.000001960 -0.000000632 -0.000000818 ------------------------------------------------------------------- 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 0.000000184 RMS 0.000000038 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 DE= 1.59D-11 DEPred=-7.87D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00149 0.00238 0.00368 0.00484 Eigenvalues --- 0.00719 0.01016 0.01164 0.01305 0.01615 Eigenvalues --- 0.01772 0.01825 0.01919 0.02088 0.02098 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02204 0.02212 0.02227 0.02234 0.02252 Eigenvalues --- 0.02268 0.02272 0.02279 0.02302 0.02429 Eigenvalues --- 0.02497 0.02845 0.03113 0.03674 0.04524 Eigenvalues --- 0.04610 0.04873 0.05201 0.05486 0.05604 Eigenvalues --- 0.05692 0.05832 0.06500 0.06939 0.07152 Eigenvalues --- 0.07746 0.08732 0.08825 0.09576 0.13074 Eigenvalues --- 0.14355 0.14637 0.15572 0.15944 0.15969 Eigenvalues --- 0.15991 0.15996 0.16002 0.16004 0.16012 Eigenvalues --- 0.16014 0.16036 0.16218 0.17514 0.17865 Eigenvalues --- 0.19233 0.20189 0.21475 0.21898 0.22036 Eigenvalues --- 0.22866 0.22948 0.23056 0.23285 0.23938 Eigenvalues --- 0.24335 0.24506 0.24705 0.24823 0.25041 Eigenvalues --- 0.25058 0.25384 0.25611 0.25816 0.27566 Eigenvalues --- 0.27806 0.29398 0.30550 0.30793 0.31411 Eigenvalues --- 0.33440 0.34226 0.34317 0.34570 0.34608 Eigenvalues --- 0.34718 0.34911 0.35014 0.35383 0.35487 Eigenvalues --- 0.35499 0.35526 0.35550 0.35598 0.35657 Eigenvalues --- 0.35809 0.35989 0.36148 0.36968 0.37947 Eigenvalues --- 0.38828 0.40056 0.40678 0.42534 0.42740 Eigenvalues --- 0.43299 0.43658 0.45602 0.45863 0.45945 Eigenvalues --- 0.46849 0.46994 0.47092 0.47555 0.48074 Eigenvalues --- 0.48618 0.50023 0.50784 0.52444 0.52571 Eigenvalues --- 0.53685 0.54727 0.54863 0.56484 0.60128 Eigenvalues --- 0.64871 0.68206 1.30509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.02912355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81743 0.18257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -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 0.000290 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.863798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947494 6.664928 2 9 0 -2.011510 10.803131 2.889725 3 9 0 2.350446 9.529466 -0.057381 4 8 0 1.107028 8.410692 4.442225 5 7 0 1.134155 11.170713 5.057506 6 7 0 2.182704 10.901445 5.860916 7 7 0 2.701724 12.555621 4.412702 8 7 0 -0.483063 7.355946 6.490668 9 7 0 3.712681 4.224954 12.039353 10 6 0 3.095472 11.756054 5.439313 11 6 0 1.462200 12.152995 4.199060 12 6 0 -0.086758 10.392951 5.137923 13 6 0 -0.044993 9.172816 4.182700 14 6 0 -1.330241 8.307954 4.366115 15 6 0 -1.303561 7.079369 3.446965 16 6 0 -1.463248 7.860841 5.798747 17 6 0 -2.194697 7.255963 8.035829 18 6 0 -0.875998 7.013154 7.769672 19 6 0 2.938076 4.698258 11.320489 20 6 0 0.107476 6.424446 8.696819 21 6 0 -0.142980 6.372038 10.074301 22 6 0 0.779612 5.803834 10.938404 23 6 0 1.975765 5.285747 10.427665 24 6 0 2.242392 5.340204 9.055324 25 6 0 1.310166 5.907497 8.199274 26 6 0 0.061082 9.664471 2.744108 27 6 0 1.175298 9.353177 1.965821 28 6 0 1.265848 9.842493 0.671818 29 6 0 0.286646 10.641008 0.103423 30 6 0 -0.829847 10.957606 0.870877 31 6 0 -0.920229 10.467497 2.162845 32 1 0 4.075895 11.808833 5.890952 33 1 0 0.774547 12.537134 3.457949 34 1 0 0.973777 7.975267 5.303792 35 1 0 -2.195499 8.928238 4.118760 36 1 0 -2.751210 7.051465 8.938387 37 1 0 -1.057064 6.792614 10.479352 38 1 0 0.584416 5.766393 12.004040 39 1 0 3.171374 4.937426 8.667868 40 1 0 1.505798 5.947168 7.134008 41 1 0 1.965615 8.736375 2.373627 42 1 0 0.400013 11.002633 -0.911416 43 1 0 -1.629125 11.578412 0.483671 44 1 0 -0.935031 11.038169 4.903695 45 1 0 -0.171312 10.052924 6.171594 46 1 0 -0.415626 6.478944 3.655560 47 1 0 -2.191422 6.465179 3.611197 48 1 0 -1.283102 7.386000 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828276 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660525 4.226027 4.800437 0.000000 5 N 5.455275 3.837917 5.507733 2.827900 0.000000 6 N 5.987573 5.140922 6.077557 3.061635 1.348120 7 N 7.641793 5.254071 5.409496 4.441211 2.188839 8 N 2.555509 5.214022 7.458545 2.799464 4.384266 9 N 9.343827 12.639401 13.278723 9.056830 10.180301 10 C 7.260368 5.787032 5.977157 4.017405 2.082106 11 C 6.584039 3.950083 5.078304 3.766975 1.345147 12 C 4.072475 2.987861 5.803167 2.416293 1.449831 13 C 4.022178 2.863023 4.882992 1.405468 2.479369 14 C 2.842628 2.978215 5.882759 2.440620 3.840138 15 C 3.723282 3.831202 5.624515 2.928123 5.027464 16 C 1.734123 4.173736 7.184901 2.957838 4.272142 17 C 1.716959 6.252867 9.556525 5.014855 5.939438 18 C 2.539534 6.282292 8.832016 4.117937 5.355544 19 C 8.188715 11.525869 12.375047 8.027790 9.185410 20 C 3.984517 7.575310 9.555525 4.800609 6.068419 21 C 4.696666 8.645468 10.901261 6.118734 7.058795 22 C 6.071687 9.877478 11.715593 7.007371 7.969570 23 C 6.755366 10.156792 11.317496 6.807751 8.011225 24 C 6.293534 9.271131 10.030103 5.656645 7.155807 25 C 4.977567 7.949344 9.075967 4.519144 6.132139 26 C 5.240821 2.369259 3.620463 2.355752 2.961767 27 C 6.417435 3.621010 2.346358 2.650569 3.586593 28 C 7.575748 4.072224 1.343901 4.036242 4.584296 29 C 7.801852 3.615423 2.349607 4.946973 5.053890 30 C 6.868941 2.344341 3.607701 4.795079 4.629318 31 C 5.549080 1.353477 4.062833 3.679102 3.618573 32 H 8.065712 6.861145 6.599648 4.739234 3.123406 33 H 6.731948 3.330429 4.887440 4.255216 2.134246 34 H 4.165581 4.768277 5.749167 0.974498 3.208933 35 H 2.834424 2.249357 6.202196 3.358447 4.122685 36 H 2.452827 7.156009 10.634435 6.078567 6.864802 37 H 4.417732 8.636993 11.407200 6.614255 7.305176 38 H 6.771102 10.732116 12.757643 8.027857 8.818345 39 H 7.120634 9.729117 9.893973 5.846465 7.485909 40 H 4.918529 7.346140 8.078512 3.670649 5.633418 41 H 6.582501 4.511691 2.585902 2.263258 3.717598 42 H 8.834310 4.505986 2.589167 5.989950 6.016248 43 H 7.291835 2.556633 4.508647 5.761175 5.359282 44 H 4.094761 2.295676 6.138633 3.359553 2.079124 45 H 3.531290 3.836640 6.740430 2.705882 2.048142 46 H 4.207410 4.672466 5.544616 2.582435 5.136144 47 H 3.481083 4.401218 6.593700 3.918597 5.940818 48 H 4.619244 3.528226 4.881587 3.307316 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480342 6.441849 0.000000 9 N 9.224394 11.339657 7.628583 0.000000 10 C 1.319565 1.359512 5.768207 10.032893 0.000000 11 C 2.201651 1.320671 5.661024 11.374915 2.088868 12 C 2.435517 3.602599 3.348190 10.005481 3.474979 13 C 3.281342 4.363568 2.969787 10.016409 4.256139 14 C 4.615344 5.856755 2.477449 10.048906 5.712100 15 C 5.708719 6.853050 3.164465 10.350821 6.722524 16 C 4.747853 6.427213 1.301705 8.885667 6.006981 17 C 6.097657 8.073930 2.308075 7.753214 7.414756 18 C 5.302623 7.401910 1.381215 6.860044 6.610465 19 C 8.298015 10.464775 6.488040 1.157927 9.188335 20 C 5.691435 7.916759 2.466481 5.385889 6.925714 21 C 6.608854 8.853403 3.731776 4.830892 7.807581 22 C 7.330428 9.584671 4.877064 3.508253 8.428056 23 C 7.241138 9.463501 5.082470 2.596092 8.246349 24 C 6.413673 8.592273 4.250739 3.508555 7.413934 25 C 5.582899 7.776381 2.869322 4.832105 6.708974 26 C 3.968107 4.256283 4.434195 11.372075 4.565783 27 C 4.310889 4.309623 5.216640 11.585034 4.639616 28 C 5.374825 4.839113 6.565106 12.913736 5.453279 29 C 6.067256 5.297946 7.223641 13.977477 6.132255 30 C 5.829161 5.250731 6.683881 13.809345 6.075876 31 C 4.846879 4.747701 5.348170 12.568954 5.340551 32 H 2.099626 2.152036 6.400934 9.769850 1.080737 33 H 3.229959 2.150793 6.133814 12.303067 3.150013 34 H 3.214717 4.975889 1.978539 8.181334 4.337546 35 H 5.108553 6.101401 3.321217 10.943639 6.142864 36 H 6.974000 8.972850 3.350900 7.706299 8.280119 37 H 6.979150 9.173057 4.068958 5.637104 8.202517 38 H 8.164634 10.402164 5.836391 3.487596 9.234559 39 H 6.665281 8.738643 4.893296 3.488200 7.544734 40 H 5.159828 7.246198 2.520736 5.647899 6.256374 41 H 4.110455 4.391619 4.985141 10.808857 4.448985 42 H 7.003764 6.004655 8.298734 14.987765 6.940094 43 H 6.625941 5.928615 7.431466 14.701769 6.849217 44 H 3.264236 3.971111 4.035037 10.905904 4.128826 45 H 2.521487 4.196609 2.733622 9.136806 3.756164 46 H 5.583318 6.871473 2.968420 9.613083 6.584640 47 H 6.623795 7.853583 3.464579 10.531422 7.699780 48 H 6.029633 6.830787 4.169463 11.308868 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754994 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956856 2.518796 1.506663 2.483360 17 C 7.216274 4.762558 4.810629 3.914175 4.677925 18 C 6.680898 4.355689 4.268615 3.669746 4.344305 19 C 10.414704 8.933268 8.936912 8.922541 9.254921 20 C 7.408197 5.334088 5.287159 4.936560 5.475483 21 C 8.397293 6.367004 6.524180 6.143349 6.765267 22 C 9.284208 7.446890 7.594047 7.342824 7.879610 23 C 9.285384 7.636682 7.628391 7.536961 7.918411 24 C 8.402745 6.804501 6.607837 6.599994 6.859459 25 C 7.418293 5.607367 5.350853 5.237083 5.548810 26 C 3.205116 2.506569 1.523982 2.531170 3.006494 27 C 3.592861 3.568774 2.536965 3.623759 3.675423 28 C 4.221186 4.698791 3.806975 4.768891 4.683818 29 C 4.521313 5.054419 4.348112 5.121329 5.137441 30 C 4.214171 4.367917 3.843129 4.414492 4.679888 31 C 3.558517 3.090521 2.553831 3.112256 3.643531 32 H 3.132467 4.460881 5.181547 6.618730 7.568319 33 H 1.081515 2.856865 3.537732 4.810495 5.840021 34 H 4.348838 2.645268 1.931026 2.509664 3.071923 35 H 4.876911 2.762402 2.165313 1.092981 2.159902 36 H 8.138775 5.719123 5.868586 4.950110 5.679101 37 H 8.632638 6.514199 6.807163 6.304168 7.042546 38 H 10.123088 8.306569 8.554136 8.274257 8.860694 39 H 8.657711 7.269023 6.957031 7.080259 7.202138 40 H 6.864991 5.126946 4.638963 4.612770 4.771652 41 H 3.906267 3.820708 2.739666 3.875076 3.819062 42 H 5.344954 6.099438 5.431047 6.173120 6.106525 43 H 4.867294 5.044430 4.688196 5.085136 5.397082 44 H 2.736067 1.091209 2.188960 2.810562 4.234381 45 H 3.312031 1.091442 2.178589 2.765464 4.188989 46 H 6.001373 4.198215 2.769872 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239792 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539916 4.939359 3.765106 2.455003 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400447 26 C 3.861021 6.236325 5.758809 10.319625 6.777512 27 C 4.886749 7.252597 6.585454 10.596483 7.417819 28 C 6.136799 8.537807 7.935502 11.943772 8.799176 29 C 6.574814 8.974333 8.560633 12.967996 9.573816 30 C 5.854490 8.179334 7.946962 12.750336 9.092496 31 C 4.506586 6.813968 6.585663 11.490565 7.752113 32 H 6.802739 8.040488 7.144884 9.018580 7.253472 33 H 5.688126 7.593691 7.199278 11.311426 8.078099 34 H 2.489411 4.245074 3.229225 7.127265 3.829903 35 H 2.120821 4.259099 4.328716 9.803632 5.703620 36 H 3.488735 1.079879 2.209928 6.601513 2.936596 37 H 4.818107 2.734905 2.724663 4.588571 2.160816 38 H 6.861873 5.068431 4.649419 2.673551 3.405616 39 H 6.185300 5.879609 4.636445 2.673579 3.405810 40 H 3.776281 4.027392 2.685767 4.597589 2.150692 41 H 4.924947 7.180553 6.337314 9.863995 6.984300 42 H 7.639953 10.041077 9.638746 13.993084 10.647231 43 H 6.488288 8.720007 8.631025 13.624701 9.850631 44 H 3.342985 5.069724 4.941462 9.816857 6.063089 45 H 2.571643 3.923321 3.505800 8.053065 4.429484 46 H 2.756882 4.791201 4.174115 8.553905 5.068619 47 H 2.695085 4.494743 4.395853 9.426926 5.581231 48 H 3.437677 5.711751 5.399176 10.229320 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386971 0.000000 26 C 8.038251 9.086654 9.048551 7.955428 6.740467 27 C 8.739135 9.657206 9.422713 8.216063 7.123681 28 C 10.121044 11.043096 10.790943 9.565951 8.494042 29 C 10.854819 11.875945 11.752528 10.585839 9.433797 30 C 10.305447 11.423958 11.461834 10.391296 9.153615 31 C 8.942485 10.082145 10.175685 9.154102 7.887125 32 H 8.053450 8.508951 8.218452 7.430891 6.913998 33 H 9.089905 10.064519 10.129288 9.234770 8.168178 34 H 5.155119 6.041661 5.872953 4.756778 3.573884 35 H 6.798194 8.069741 8.394609 7.545762 6.169696 36 H 2.924856 4.245393 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149373 1.084013 2.156811 3.409612 3.875935 39 H 3.875708 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326862 9.130268 8.762103 7.500377 6.509249 42 H 11.934120 12.945649 12.796114 11.610054 10.478237 43 H 11.013407 12.183973 12.307554 11.286147 10.016448 44 H 7.009657 8.170433 8.489837 7.732972 6.498119 45 H 5.364778 6.456121 6.741665 6.029228 4.846734 46 H 6.425418 7.411085 7.280376 6.125295 4.893899 47 H 6.780597 7.934253 8.075936 7.110752 5.798497 48 H 7.825691 8.926535 8.915946 7.805371 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533502 5.463548 6.245176 7.015534 7.070506 33 H 3.044798 3.539016 3.907044 3.884094 3.429568 34 H 3.199750 3.616807 5.002701 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065967 36 H 7.287378 8.326585 9.605350 10.008495 9.167022 37 H 8.326572 9.166249 10.530213 11.147896 10.474807 38 H 10.060578 10.676142 12.062263 12.863718 12.365119 39 H 8.192057 8.270466 9.572227 10.686544 10.632281 40 H 5.931000 6.198409 7.549240 8.540936 8.353834 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746472 3.990463 4.917550 4.969190 4.034995 45 H 3.457248 4.471189 5.688343 6.113777 5.417539 46 H 3.347473 3.694249 4.800368 5.516670 5.290033 47 H 4.007628 4.731025 5.656758 5.990230 5.435544 48 H 2.667865 3.178204 3.938774 4.281110 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376458 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434413 4.966298 4.925186 0.000000 35 H 2.796648 7.125228 4.720378 3.515218 0.000000 36 H 7.805750 8.861646 8.518141 5.285757 5.201912 37 H 9.093282 8.518399 9.254966 5.684136 6.805442 38 H 11.009699 9.277465 10.904804 7.065696 8.938838 39 H 9.467747 7.466301 9.520693 5.037353 8.088528 40 H 7.143630 6.519947 7.581279 2.783150 5.628329 41 H 3.371841 5.124925 4.127974 3.185732 4.516322 42 H 3.388286 7.773949 4.646108 6.937071 6.028471 43 H 2.134547 7.863780 3.942476 6.556776 4.534102 44 H 2.799669 5.165073 2.694389 3.631115 2.580061 45 H 4.099124 4.604426 3.798660 2.526058 3.094572 46 H 4.288517 7.319731 6.177154 2.624137 3.062930 47 H 4.442095 8.545828 6.759370 3.894063 2.514815 48 H 3.111747 7.776599 5.647116 3.725556 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709144 2.464195 0.000000 39 H 6.294390 4.960129 4.302277 0.000000 40 H 4.753669 4.298182 4.959722 2.479204 0.000000 41 H 8.257326 8.866654 10.172185 7.450056 5.536454 42 H 11.070706 12.230982 13.937762 11.671754 9.566051 43 H 9.655804 11.097060 13.091915 11.581389 9.260973 44 H 5.955758 7.009107 8.973028 8.261394 6.070439 45 H 4.829055 5.474573 7.277561 6.601004 4.538300 46 H 5.804394 6.861047 8.438302 6.353431 4.009271 47 H 5.388510 6.968897 8.867547 7.527518 5.133027 48 H 6.710705 8.105471 9.918244 8.070886 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484780 5.966500 4.506689 0.000000 45 H 4.552396 7.169197 6.066696 1.778073 0.000000 46 H 3.522734 6.479683 6.126829 4.755435 4.377608 47 H 4.896005 6.910720 6.020195 4.915415 4.848545 48 H 3.518282 5.183665 4.622092 4.442301 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928160100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000019 0.000021 -0.000022 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 583. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 1480. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000114 -0.000002918 -0.000001313 2 9 -0.000000858 -0.000001393 -0.000000214 3 9 0.000001175 0.000002873 0.000000798 4 8 0.000000458 0.000000691 0.000000193 5 7 -0.000001643 0.000000722 0.000000777 6 7 -0.000002090 0.000001242 0.000000837 7 7 -0.000002629 0.000001936 0.000001551 8 7 0.000000440 -0.000000870 -0.000000385 9 7 0.000001212 0.000001317 0.000000074 10 6 -0.000002827 0.000002534 0.000001993 11 6 -0.000002769 0.000001327 0.000001499 12 6 -0.000001714 -0.000000514 0.000000327 13 6 -0.000000127 0.000000386 -0.000000229 14 6 0.000000463 -0.000001288 -0.000000650 15 6 0.000002016 -0.000000724 -0.000000770 16 6 0.000000528 -0.000001577 -0.000000849 17 6 0.000000153 -0.000002738 -0.000001195 18 6 0.000000556 -0.000001524 -0.000000675 19 6 0.000001380 0.000000611 0.000000274 20 6 0.000000762 -0.000000989 -0.000000566 21 6 0.000000209 -0.000001425 -0.000000855 22 6 0.000000518 -0.000000993 -0.000000493 23 6 0.000000785 0.000000303 -0.000000370 24 6 0.000001469 0.000000677 0.000000132 25 6 0.000000832 0.000000325 -0.000000234 26 6 -0.000000209 0.000000423 0.000000296 27 6 0.000000616 0.000001508 0.000000314 28 6 0.000000314 0.000001847 0.000000947 29 6 0.000000140 0.000001178 0.000000347 30 6 -0.000000377 0.000000088 0.000000115 31 6 -0.000000536 -0.000000282 0.000000313 32 1 -0.000002817 0.000002971 0.000001948 33 1 -0.000002610 0.000000745 0.000000978 34 1 0.000000529 0.000000553 0.000000191 35 1 0.000000087 -0.000001660 -0.000000798 36 1 0.000000060 -0.000003286 -0.000001388 37 1 -0.000000304 -0.000002286 -0.000000894 38 1 0.000000083 -0.000001329 -0.000000554 39 1 0.000001811 0.000001613 0.000000170 40 1 0.000001512 0.000000612 -0.000000207 41 1 0.000000869 0.000002037 0.000000547 42 1 0.000000093 0.000001512 0.000000605 43 1 -0.000000790 -0.000000456 0.000000019 44 1 -0.000001857 -0.000000806 -0.000000016 45 1 -0.000001403 -0.000000519 0.000000226 46 1 0.000002221 -0.000000214 -0.000000737 47 1 0.000002209 -0.000001655 -0.000001312 48 1 0.000001946 -0.000000585 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000089 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 75 107 112 DE= 3.09D-11 DEPred=-1.86D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00213 0.00254 0.00407 0.00553 Eigenvalues --- 0.00721 0.00998 0.01089 0.01295 0.01623 Eigenvalues --- 0.01731 0.01823 0.01915 0.02092 0.02103 Eigenvalues --- 0.02150 0.02154 0.02175 0.02187 0.02202 Eigenvalues --- 0.02203 0.02212 0.02230 0.02234 0.02248 Eigenvalues --- 0.02255 0.02270 0.02278 0.02299 0.02427 Eigenvalues --- 0.02495 0.02889 0.03110 0.03708 0.04350 Eigenvalues --- 0.04617 0.04889 0.05220 0.05481 0.05577 Eigenvalues --- 0.05660 0.05799 0.06278 0.06599 0.07010 Eigenvalues --- 0.07303 0.07794 0.08769 0.09333 0.12757 Eigenvalues --- 0.14423 0.14690 0.15308 0.15943 0.15968 Eigenvalues --- 0.15986 0.15995 0.16002 0.16004 0.16008 Eigenvalues --- 0.16013 0.16031 0.16226 0.17453 0.17873 Eigenvalues --- 0.18966 0.19882 0.21299 0.21845 0.21984 Eigenvalues --- 0.22759 0.22955 0.23085 0.23408 0.23939 Eigenvalues --- 0.24330 0.24513 0.24618 0.24778 0.25015 Eigenvalues --- 0.25063 0.25309 0.25526 0.25783 0.27193 Eigenvalues --- 0.27603 0.29402 0.30309 0.30775 0.31015 Eigenvalues --- 0.33441 0.33916 0.34220 0.34579 0.34612 Eigenvalues --- 0.34618 0.34896 0.35001 0.35369 0.35477 Eigenvalues --- 0.35489 0.35512 0.35542 0.35576 0.35607 Eigenvalues --- 0.35813 0.35986 0.36154 0.36316 0.37276 Eigenvalues --- 0.38693 0.39895 0.40518 0.42525 0.42701 Eigenvalues --- 0.43284 0.43650 0.45457 0.45862 0.45979 Eigenvalues --- 0.46833 0.46926 0.47096 0.47353 0.48024 Eigenvalues --- 0.48218 0.49691 0.50280 0.50968 0.52413 Eigenvalues --- 0.52820 0.53690 0.54731 0.56429 0.60089 Eigenvalues --- 0.64877 0.68256 1.30427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.75802298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59015233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11259 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23695 0.00000 0.00000 -0.00001 -0.00001 1.23694 D6 -0.88286 -0.00000 0.00000 -0.00001 -0.00001 -0.88287 D7 -2.98104 -0.00000 0.00000 -0.00001 -0.00001 -2.98106 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08471 0.00000 0.00000 0.00001 0.00001 3.08472 D10 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D12 -3.07920 0.00000 0.00000 -0.00001 -0.00001 -3.07921 D13 0.07111 -0.00000 0.00000 -0.00001 -0.00001 0.07110 D14 -1.57202 -0.00000 0.00000 -0.00001 -0.00001 -1.57203 D15 2.57298 0.00000 0.00000 -0.00001 -0.00001 2.57297 D16 0.52034 -0.00000 0.00000 -0.00001 -0.00001 0.52033 D17 1.49284 -0.00000 0.00000 -0.00000 -0.00000 1.49284 D18 -0.64535 0.00000 0.00000 -0.00000 -0.00000 -0.64535 D19 -2.69799 0.00000 0.00000 -0.00000 -0.00000 -2.69799 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 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D23 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D24 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00506 D25 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12764 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D30 0.94803 0.00000 0.00000 -0.00001 -0.00001 0.94802 D31 3.07504 0.00000 0.00000 -0.00001 -0.00001 3.07504 D32 -1.09252 -0.00000 0.00000 -0.00001 -0.00001 -1.09253 D33 3.06866 -0.00000 0.00000 -0.00001 -0.00001 3.06865 D34 -1.08751 -0.00000 0.00000 -0.00001 -0.00001 -1.08752 D35 1.02811 -0.00000 0.00000 -0.00001 -0.00001 1.02810 D36 -1.10938 0.00000 0.00000 -0.00001 -0.00001 -1.10939 D37 1.01763 0.00000 0.00000 -0.00001 -0.00001 1.01763 D38 3.13325 -0.00000 0.00000 -0.00001 -0.00001 3.13324 D39 -1.00986 0.00000 0.00000 -0.00001 -0.00001 -1.00986 D40 1.11321 -0.00000 0.00000 -0.00001 -0.00001 1.11320 D41 -3.10521 0.00000 0.00000 -0.00001 -0.00001 -3.10521 D42 -3.12551 -0.00000 0.00000 -0.00001 -0.00001 -3.12552 D43 -1.00245 -0.00000 0.00000 -0.00001 -0.00001 -1.00246 D44 1.06232 -0.00000 0.00000 -0.00001 -0.00001 1.06231 D45 1.05327 0.00000 0.00000 -0.00001 -0.00001 1.05327 D46 -3.10685 0.00000 0.00000 -0.00001 -0.00001 -3.10685 D47 -1.04208 0.00000 0.00000 -0.00001 -0.00001 -1.04208 D48 -0.02086 -0.00000 0.00000 -0.00000 -0.00000 -0.02086 D49 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D50 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 D51 -1.06187 0.00000 0.00000 -0.00000 -0.00000 -1.06187 D52 -2.12299 0.00000 0.00000 -0.00000 -0.00000 -2.12299 D53 1.05022 0.00000 0.00000 -0.00000 -0.00000 1.05022 D54 1.01285 0.00000 0.00000 -0.00000 -0.00000 1.01285 D55 3.10672 0.00000 0.00000 -0.00000 -0.00000 3.10672 D56 -1.08298 0.00000 0.00000 -0.00000 -0.00000 -1.08299 D57 -1.11988 -0.00000 0.00000 -0.00000 -0.00000 -1.11988 D58 0.97399 -0.00000 0.00000 -0.00000 -0.00000 0.97399 D59 3.06747 -0.00000 0.00000 -0.00000 -0.00000 3.06747 D60 3.09460 0.00000 0.00000 -0.00000 -0.00000 3.09460 D61 -1.09471 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99877 -0.00000 0.00000 -0.00000 -0.00000 0.99877 D63 2.35107 0.00000 0.00000 0.00005 0.00005 2.35111 D64 -0.81289 0.00000 0.00000 0.00004 0.00004 -0.81285 D65 -1.79297 0.00000 0.00000 0.00005 0.00005 -1.79292 D66 1.32626 0.00000 0.00000 0.00004 0.00004 1.32630 D67 0.28806 0.00000 0.00000 0.00005 0.00005 0.28810 D68 -2.87590 0.00000 0.00000 0.00003 0.00003 -2.87586 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D71 3.10500 0.00000 0.00000 0.00000 0.00000 3.10501 D72 -0.02259 0.00000 0.00000 0.00000 0.00000 -0.02258 D73 2.86153 0.00000 0.00000 0.00003 0.00003 2.86156 D74 -0.28123 0.00000 0.00000 0.00003 0.00003 -0.28120 D75 -0.29473 0.00000 0.00000 0.00003 0.00003 -0.29470 D76 2.84570 0.00000 0.00000 0.00003 0.00003 2.84573 D77 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D78 -0.03082 0.00000 0.00000 0.00000 0.00000 -0.03082 D79 -0.01135 -0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.11193 0.00000 0.00000 0.00000 0.00000 3.11193 D81 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D82 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D83 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D84 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 0.00000 0.00000 -0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D92 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.331651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.947446 6.664915 2 9 0 -2.011506 10.803150 2.889733 3 9 0 2.350426 9.529445 -0.057390 4 8 0 1.107015 8.410676 4.442217 5 7 0 1.134181 11.170689 5.057508 6 7 0 2.182720 10.901411 5.860927 7 7 0 2.701774 12.555574 4.412711 8 7 0 -0.483068 7.355963 6.490672 9 7 0 3.712707 4.225023 12.039364 10 6 0 3.095504 11.756005 5.439327 11 6 0 1.462245 12.152964 4.199061 12 6 0 -0.086746 10.392949 5.137923 13 6 0 -0.044999 9.172814 4.182699 14 6 0 -1.330256 8.307966 4.366118 15 6 0 -1.303600 7.079388 3.446957 16 6 0 -1.463259 7.860841 5.798747 17 6 0 -2.194714 7.255915 8.035814 18 6 0 -0.876007 7.013144 7.769667 19 6 0 2.938096 4.698312 11.320497 20 6 0 0.107474 6.424451 8.696817 21 6 0 -0.143011 6.371987 10.074292 22 6 0 0.779589 5.803799 10.938398 23 6 0 1.975778 5.285784 10.427669 24 6 0 2.242433 5.340297 9.055336 25 6 0 1.310199 5.907573 8.199283 26 6 0 0.061075 9.664470 2.744108 27 6 0 1.175285 9.353166 1.965816 28 6 0 1.265835 9.842483 0.671813 29 6 0 0.286639 10.641008 0.103423 30 6 0 -0.829848 10.957617 0.870881 31 6 0 -0.920230 10.467507 2.162849 32 1 0 4.075924 11.808772 5.890973 33 1 0 0.774603 12.537108 3.457943 34 1 0 0.973767 7.975263 5.303789 35 1 0 -2.195508 8.928263 4.118775 36 1 0 -2.751232 7.051394 8.938364 37 1 0 -1.057123 6.792506 10.479336 38 1 0 0.584370 5.766315 12.004029 39 1 0 3.171443 4.937575 8.667889 40 1 0 1.505854 5.947287 7.134023 41 1 0 1.965597 8.736355 2.373618 42 1 0 0.400005 11.002633 -0.911416 43 1 0 -1.629121 11.578432 0.483679 44 1 0 -0.935007 11.038181 4.903695 45 1 0 -0.171306 10.052923 6.171594 46 1 0 -0.415670 6.478951 3.655539 47 1 0 -2.191466 6.465207 3.611193 48 1 0 -1.283148 7.386028 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828304 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660533 4.226027 4.800435 0.000000 5 N 5.455321 3.837927 5.507733 2.827895 0.000000 6 N 5.987609 5.140931 6.077573 3.061640 1.348119 7 N 7.641840 5.254089 5.409501 4.441205 2.188839 8 N 2.555509 5.214018 7.458541 2.799456 4.384244 9 N 9.343829 12.639387 13.278711 9.056819 10.180245 10 C 7.260407 5.787046 5.977174 4.017405 2.082106 11 C 6.584090 3.950099 5.078296 3.766966 1.345148 12 C 4.072522 2.987863 5.803165 2.416294 1.449831 13 C 4.022197 2.863024 4.882991 1.405467 2.479368 14 C 2.842627 2.978214 5.882760 2.440620 3.840137 15 C 3.723254 3.831192 5.624512 2.928127 5.027464 16 C 1.734123 4.173741 7.184899 2.957837 4.272145 17 C 1.716959 6.252886 9.556526 5.014861 5.939470 18 C 2.539534 6.282297 8.832014 4.117936 5.355543 19 C 8.188717 11.525857 12.375036 8.027780 9.185358 20 C 3.984518 7.575308 9.555520 4.800604 6.068399 21 C 4.696665 8.645482 10.901273 6.118749 7.058816 22 C 6.071686 9.877485 11.715601 7.007381 7.969574 23 C 6.755367 10.156783 11.317486 6.807742 8.011181 24 C 6.293537 9.271107 10.030075 5.656614 7.155720 25 C 4.977570 7.949322 9.075940 4.519110 6.132057 26 C 5.240836 2.369259 3.620463 2.355751 2.961769 27 C 6.417443 3.621010 2.346358 2.650568 3.586592 28 C 7.575756 4.072224 1.343901 4.036240 4.584298 29 C 7.801864 3.615423 2.349607 4.946972 5.053895 30 C 6.868959 2.344342 3.607701 4.795079 4.629326 31 C 5.549100 1.353477 4.062833 3.679102 3.618580 32 H 8.065747 6.861160 6.599674 4.739237 3.123406 33 H 6.732003 3.330446 4.887415 4.255200 2.134246 34 H 4.165588 4.768277 5.749167 0.974499 3.208915 35 H 2.834428 2.249356 6.202201 3.358447 4.122685 36 H 2.452826 7.156032 10.634437 6.078573 6.864843 37 H 4.417729 8.637024 11.407227 6.614286 7.305239 38 H 6.771100 10.732132 12.757662 8.027877 8.818373 39 H 7.120637 9.729080 9.893929 5.846418 7.485786 40 H 4.918535 7.346103 8.078464 3.670584 5.633293 41 H 6.582505 4.511691 2.585902 2.263257 3.717594 42 H 8.834322 4.505986 2.589167 5.989949 6.016254 43 H 7.291856 2.556634 4.508647 5.761174 5.359292 44 H 4.094824 2.295677 6.138626 3.359553 2.079125 45 H 3.531338 3.836638 6.740431 2.705887 2.048142 46 H 4.207383 4.672456 5.544605 2.582439 5.136143 47 H 3.481038 4.401209 6.593697 3.918600 5.940818 48 H 4.619219 3.528209 4.881588 3.307324 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480313 6.441824 0.000000 9 N 9.224321 11.339572 7.628584 0.000000 10 C 1.319565 1.359512 5.768178 10.032802 0.000000 11 C 2.201651 1.320671 5.661002 11.374848 2.088868 12 C 2.435517 3.602599 3.348176 10.005450 3.474979 13 C 3.281346 4.363569 2.969780 10.016395 4.256143 14 C 4.615344 5.856757 2.477451 10.048910 5.712101 15 C 5.708724 6.853051 3.164484 10.350854 6.722529 16 C 4.747851 6.427216 1.301705 8.885668 6.006979 17 C 6.097680 8.073961 2.308074 7.753216 7.414780 18 C 5.302614 7.401905 1.381215 6.860045 6.610455 19 C 8.297948 10.464699 6.488042 1.157927 9.188252 20 C 5.691404 7.916730 2.466481 5.385890 6.925679 21 C 6.608869 8.853420 3.731780 4.830892 7.807594 22 C 7.330425 9.584667 4.877067 3.508253 8.428048 23 C 7.241079 9.463437 5.082471 2.596092 8.246278 24 C 6.413564 8.592158 4.250738 3.508555 7.413809 25 C 5.582796 7.776279 2.869319 4.832105 6.708862 26 C 3.968118 4.256290 4.434190 11.372062 4.565795 27 C 4.310902 4.309627 5.216635 11.585022 4.639629 28 C 5.374841 4.839122 6.565101 12.913723 5.453297 29 C 6.067272 5.297962 7.223636 13.977464 6.132276 30 C 5.829175 5.250750 6.683877 13.809331 6.075896 31 C 4.846891 4.747716 5.348165 12.568940 5.340567 32 H 2.099626 2.152036 6.400903 9.769743 1.080737 33 H 3.229958 2.150793 6.133795 12.303008 3.150014 34 H 3.214702 4.975870 1.978532 8.181324 4.337528 35 H 5.108550 6.101406 3.321215 10.943637 6.142865 36 H 6.974032 8.972892 3.350899 7.706302 8.280153 37 H 6.979210 9.173123 4.068964 5.637104 8.202580 38 H 8.164657 10.402189 5.836395 3.487596 9.234581 39 H 6.665129 8.738479 4.893293 3.488201 7.544558 40 H 5.159677 7.246049 2.520730 5.647899 6.256212 41 H 4.110466 4.391616 4.985135 10.808846 4.448994 42 H 7.003781 6.004672 8.298730 14.987751 6.940117 43 H 6.625955 5.928638 7.431463 14.701755 6.849238 44 H 3.264234 3.971111 4.035031 10.905877 4.128825 45 H 2.521484 4.196608 2.733606 9.136777 3.756162 46 H 5.583325 6.871471 2.968446 9.613127 6.584644 47 H 6.623798 7.853584 3.464602 10.531465 7.699783 48 H 6.029641 6.830790 4.169479 11.308902 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550138 0.000000 14 C 4.754995 2.547382 1.559964 0.000000 15 C 5.827240 3.914049 2.551043 1.534592 0.000000 16 C 5.435061 2.956864 2.518798 1.506664 2.483359 17 C 7.216309 4.762592 4.810641 3.914175 4.677911 18 C 6.680898 4.355696 4.268617 3.669748 4.344312 19 C 10.414645 8.933240 8.936900 8.922545 9.254952 20 C 7.408176 5.334081 5.287155 4.936562 5.475500 21 C 8.397314 6.367027 6.524194 6.143355 6.765275 22 C 9.284211 7.446901 7.594055 7.342830 7.879624 23 C 9.285335 7.636658 7.628381 7.536965 7.918439 24 C 8.402651 6.804447 6.607808 6.599995 6.859497 25 C 7.418208 5.607314 5.350823 5.237083 5.548846 26 C 3.205116 2.506568 1.523982 2.531170 3.006490 27 C 3.592854 3.568772 2.536965 3.623759 3.675420 28 C 4.221182 4.698790 3.806975 4.768891 4.683813 29 C 4.521317 5.054418 4.348111 5.121329 5.137433 30 C 4.214182 4.367917 3.843130 4.414492 4.679879 31 C 3.558527 3.090521 2.553831 3.112256 3.643523 32 H 3.132467 4.460881 5.181552 6.618731 7.568326 33 H 1.081515 2.856864 3.537724 4.810494 5.840013 34 H 4.348819 2.645261 1.931025 2.509669 3.071940 35 H 4.876916 2.762399 2.165313 1.092981 2.159902 36 H 8.138821 5.719163 5.868600 4.950109 5.679082 37 H 8.632704 6.514254 6.807195 6.304177 7.042542 38 H 10.123116 8.306596 8.554154 8.274265 8.860703 39 H 8.657575 7.268944 6.956987 7.080258 7.202187 40 H 6.864862 5.126861 4.638910 4.612767 4.771702 41 H 3.906254 3.820706 2.739665 3.875076 3.819063 42 H 5.344959 6.099438 5.431047 6.173119 6.106516 43 H 4.867309 5.044430 4.688196 5.085135 5.397071 44 H 2.736069 1.091208 2.188960 2.810567 4.234382 45 H 3.312031 1.091441 2.178589 2.765462 4.188991 46 H 6.001367 4.198218 2.769872 2.164876 1.091994 47 H 6.785703 4.710404 3.502152 2.169644 1.092016 48 H 5.788078 4.239790 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401047 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765107 2.455004 2.421152 25 C 4.155707 3.758878 2.487238 3.722141 1.400446 26 C 3.861022 6.236335 5.758811 10.319614 6.777508 27 C 4.886748 7.252602 6.585453 10.596472 7.417814 28 C 6.136799 8.537812 7.935501 11.943761 8.799172 29 C 6.574815 8.974341 8.560634 12.967984 9.573812 30 C 5.854493 8.179346 7.946964 12.750324 9.092493 31 C 4.506589 6.813982 6.585666 11.490553 7.752110 32 H 6.802735 8.040507 7.144869 9.018482 7.253431 33 H 5.688133 7.593730 7.199282 11.311374 8.078083 34 H 2.489411 4.245078 3.229224 7.127255 3.829898 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818112 2.734897 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185298 5.879614 4.636446 2.673580 3.405810 40 H 3.776279 4.027399 2.685769 4.597588 2.150692 41 H 4.924945 7.180553 6.337311 9.863984 6.984294 42 H 7.639954 10.041084 9.638746 13.993072 10.647228 43 H 6.488292 8.720022 8.631029 13.624689 9.850630 44 H 3.343001 5.069769 4.941478 9.816833 6.063089 45 H 2.571649 3.923359 3.505809 8.053039 4.429478 46 H 2.756883 4.791188 4.174125 8.553947 5.068642 47 H 2.695083 4.494719 4.395859 9.426966 5.581250 48 H 3.437676 5.711739 5.399182 10.229352 6.521016 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038264 9.086662 9.048541 7.955401 6.740440 27 C 8.739148 9.657215 9.422704 8.216035 7.123653 28 C 10.121057 11.043105 10.790934 9.565923 8.494015 29 C 10.854832 11.875954 11.752518 10.585813 9.433771 30 C 10.305460 11.423967 11.461825 10.391271 9.153591 31 C 8.942499 10.082153 10.175676 9.154076 7.887100 32 H 8.053458 8.508937 8.218369 7.430750 6.913876 33 H 9.089929 10.064526 10.129245 9.234686 8.168103 34 H 5.155131 6.041669 5.872944 4.756749 3.573851 35 H 6.798196 8.069741 8.394607 7.545758 6.169691 36 H 2.924850 4.245389 5.261182 5.279984 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326874 9.130276 8.762094 7.500347 6.509219 42 H 11.934133 12.945657 12.796104 11.610028 10.478212 43 H 11.013421 12.183981 12.307545 11.286123 10.016426 44 H 7.009686 8.170449 8.489820 7.732926 6.498076 45 H 5.364805 6.456134 6.741643 6.029175 4.846680 46 H 6.425432 7.411107 7.280414 6.125346 4.893946 47 H 6.780597 7.934265 8.075971 7.110807 5.798550 48 H 7.825700 8.926550 8.915974 7.805408 6.523576 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533517 5.463567 6.245200 7.015561 7.070530 33 H 3.044788 3.538994 3.907024 3.884084 3.429569 34 H 3.199750 3.616807 5.002701 5.884060 5.638984 35 H 2.742969 4.022191 4.969733 5.021714 4.065971 36 H 7.287389 8.326591 9.605356 10.008505 9.167037 37 H 8.326602 9.166278 10.530242 11.147925 10.474837 38 H 10.060596 10.676160 12.062282 12.863736 12.365137 39 H 8.192015 8.270421 9.572183 10.686502 10.632241 40 H 5.930952 6.198359 7.549193 8.540893 8.353793 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917543 4.969183 4.034989 45 H 3.457248 4.471190 5.688344 6.113777 5.417537 46 H 3.347465 3.694240 4.800356 5.516656 5.290020 47 H 4.007625 4.731023 5.656754 5.990223 5.435536 48 H 2.667860 3.178205 3.938771 4.281101 3.911038 31 32 33 34 35 31 C 0.000000 32 H 6.376477 0.000000 33 H 2.972032 4.165193 0.000000 34 H 4.434412 4.966282 4.925165 0.000000 35 H 2.796651 7.125228 4.720384 3.515220 0.000000 36 H 7.805767 8.861675 8.518191 5.285762 5.201913 37 H 9.093312 8.518460 9.255032 5.684163 6.805447 38 H 11.009716 9.277483 10.904834 7.065712 8.938840 39 H 9.467707 7.466102 9.520571 5.037310 8.088521 40 H 7.143588 6.519773 7.581163 2.783085 5.628323 41 H 3.371840 5.124940 4.127948 3.185733 4.516325 42 H 3.388286 7.773978 4.646099 6.937071 6.028476 43 H 2.134547 7.863805 3.942486 6.556776 4.534106 44 H 2.799665 5.165071 2.694392 3.631111 2.580062 45 H 4.099123 4.604423 3.798661 2.526054 3.094563 46 H 4.288506 7.319738 6.177140 2.624159 3.062930 47 H 4.442088 8.545833 6.759366 3.894078 2.514816 48 H 3.111734 7.776611 5.647103 3.725574 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709137 2.464195 0.000000 39 H 6.294399 4.960129 4.302277 0.000000 40 H 4.753681 4.298182 4.959722 2.479203 0.000000 41 H 8.257327 8.866682 10.172204 7.450009 5.536400 42 H 11.070716 12.231010 13.937781 11.671712 9.566008 43 H 9.655822 11.097091 13.091933 11.581350 9.260936 44 H 5.955812 7.009168 8.973061 8.261324 6.070369 45 H 4.829100 5.474635 7.277592 6.600927 4.538214 46 H 5.804376 6.861048 8.438318 6.353492 4.009336 47 H 5.388478 6.968877 8.867548 7.527590 5.133103 48 H 6.710687 8.105470 9.918255 8.070932 5.680755 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966493 4.506685 0.000000 45 H 4.552398 7.169197 6.066695 1.778073 0.000000 46 H 3.522730 6.479668 6.126815 4.755438 4.377616 47 H 4.896006 6.910712 6.020186 4.915419 4.848546 48 H 3.518289 5.183655 4.622075 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358990 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929444222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000008 -0.000019 0.000021 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 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2823 1534. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000214 -0.000002990 -0.000001343 2 9 -0.000000807 -0.000001368 -0.000000206 3 9 0.000001261 0.000002854 0.000000721 4 8 0.000000627 0.000000604 0.000000362 5 7 -0.000001934 0.000001264 0.000000668 6 7 -0.000001751 0.000000960 0.000000999 7 7 -0.000002763 0.000001800 0.000001374 8 7 0.000000399 -0.000001004 -0.000000487 9 7 0.000001113 0.000001316 0.000000008 10 6 -0.000002900 0.000002662 0.000002113 11 6 -0.000002848 0.000001175 0.000001509 12 6 -0.000001573 -0.000000889 0.000000119 13 6 -0.000000416 0.000000552 -0.000000120 14 6 0.000000768 -0.000001202 -0.000000584 15 6 0.000001967 -0.000000737 -0.000000732 16 6 0.000000418 -0.000001502 -0.000000719 17 6 0.000000140 -0.000002615 -0.000001093 18 6 0.000000499 -0.000001514 -0.000000699 19 6 0.000001460 0.000000633 0.000000278 20 6 0.000000712 -0.000000971 -0.000000515 21 6 0.000000237 -0.000001409 -0.000000880 22 6 0.000000576 -0.000000966 -0.000000568 23 6 0.000000729 0.000000304 -0.000000266 24 6 0.000001318 0.000000732 0.000000029 25 6 0.000001013 0.000000209 -0.000000205 26 6 -0.000000113 0.000000393 0.000000159 27 6 0.000000728 0.000001444 0.000000341 28 6 0.000000069 0.000001913 0.000001065 29 6 0.000000277 0.000001202 0.000000225 30 6 -0.000000351 0.000000053 0.000000190 31 6 -0.000000664 -0.000000250 0.000000254 32 1 -0.000002767 0.000002964 0.000001977 33 1 -0.000002494 0.000000849 0.000001080 34 1 0.000000514 0.000000543 0.000000079 35 1 0.000000037 -0.000001670 -0.000000797 36 1 0.000000073 -0.000003300 -0.000001362 37 1 -0.000000307 -0.000002229 -0.000000863 38 1 0.000000085 -0.000001283 -0.000000545 39 1 0.000001808 0.000001548 0.000000157 40 1 0.000001502 0.000000571 -0.000000231 41 1 0.000000822 0.000002091 0.000000536 42 1 0.000000085 0.000001506 0.000000629 43 1 -0.000000831 -0.000000461 0.000000028 44 1 -0.000001935 -0.000000785 -0.000000027 45 1 -0.000001400 -0.000000519 0.000000222 46 1 0.000002219 -0.000000171 -0.000000757 47 1 0.000002216 -0.000001672 -0.000001315 48 1 0.000001968 -0.000000638 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 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 0.000000435 RMS 0.000000098 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 75 107 113 DE= 2.73D-12 DEPred=-2.33D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00164 0.00234 0.00260 0.00413 0.00549 Eigenvalues --- 0.00712 0.01010 0.01095 0.01284 0.01619 Eigenvalues --- 0.01741 0.01825 0.01915 0.02092 0.02102 Eigenvalues --- 0.02150 0.02154 0.02180 0.02186 0.02202 Eigenvalues --- 0.02203 0.02212 0.02228 0.02234 0.02251 Eigenvalues --- 0.02258 0.02269 0.02278 0.02294 0.02419 Eigenvalues --- 0.02496 0.02902 0.03105 0.03752 0.04498 Eigenvalues --- 0.04651 0.04872 0.05174 0.05456 0.05568 Eigenvalues --- 0.05668 0.05806 0.06517 0.06883 0.07298 Eigenvalues --- 0.07499 0.07772 0.08757 0.09344 0.12743 Eigenvalues --- 0.14184 0.14717 0.15440 0.15937 0.15969 Eigenvalues --- 0.15986 0.15995 0.16001 0.16004 0.16009 Eigenvalues --- 0.16013 0.16030 0.16214 0.17265 0.17848 Eigenvalues --- 0.18976 0.20009 0.21370 0.21963 0.21986 Eigenvalues --- 0.22850 0.22980 0.23068 0.23338 0.23911 Eigenvalues --- 0.24302 0.24537 0.24630 0.24819 0.25007 Eigenvalues --- 0.25044 0.25321 0.25585 0.25783 0.27423 Eigenvalues --- 0.27593 0.29378 0.30322 0.30736 0.31092 Eigenvalues --- 0.33424 0.34094 0.34201 0.34572 0.34612 Eigenvalues --- 0.34649 0.34910 0.35000 0.35377 0.35486 Eigenvalues --- 0.35497 0.35523 0.35545 0.35589 0.35602 Eigenvalues --- 0.35807 0.35984 0.36143 0.36536 0.37510 Eigenvalues --- 0.38785 0.39921 0.40497 0.42531 0.42776 Eigenvalues --- 0.43186 0.43677 0.45602 0.45872 0.45972 Eigenvalues --- 0.46827 0.46948 0.47096 0.47402 0.48078 Eigenvalues --- 0.48510 0.49767 0.50492 0.51093 0.52399 Eigenvalues --- 0.52801 0.53683 0.54675 0.56433 0.60114 Eigenvalues --- 0.64736 0.68198 1.30434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.18365474D-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: 0.49734 0.50266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 0.00000 1.86864 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 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 1.90981 0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 -0.00000 0.00000 2.13704 A41 2.15803 0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 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0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.446611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947466 6.664919 2 9 0 -2.011506 10.803140 2.889734 3 9 0 2.350433 9.529462 -0.057389 4 8 0 1.107022 8.410679 4.442217 5 7 0 1.134172 11.170697 5.057505 6 7 0 2.182717 10.901422 5.860916 7 7 0 2.701749 12.555598 4.412707 8 7 0 -0.483065 7.355952 6.490669 9 7 0 3.712694 4.224996 12.039364 10 6 0 3.095490 11.756029 5.439318 11 6 0 1.462222 12.152980 4.199062 12 6 0 -0.086749 10.392946 5.137922 13 6 0 -0.044995 9.172812 4.182697 14 6 0 -1.330247 8.307958 4.366116 15 6 0 -1.303581 7.079377 3.446959 16 6 0 -1.463253 7.860838 5.798745 17 6 0 -2.194707 7.255936 8.035819 18 6 0 -0.876003 7.013147 7.769669 19 6 0 2.938085 4.698290 11.320498 20 6 0 0.107474 6.424448 8.696818 21 6 0 -0.142996 6.372015 10.074297 22 6 0 0.779600 5.803821 10.938402 23 6 0 1.975771 5.285768 10.427670 24 6 0 2.242411 5.340250 9.055333 25 6 0 1.310181 5.907532 8.199280 26 6 0 0.061078 9.664470 2.744107 27 6 0 1.175291 9.353172 1.965816 28 6 0 1.265839 9.842492 0.671814 29 6 0 0.286640 10.641014 0.103424 30 6 0 -0.829849 10.957616 0.870883 31 6 0 -0.920230 10.467504 2.162850 32 1 0 4.075913 11.808802 5.890959 33 1 0 0.774573 12.537122 3.457950 34 1 0 0.973774 7.975262 5.303788 35 1 0 -2.195502 8.928249 4.118767 36 1 0 -2.751223 7.051425 8.938373 37 1 0 -1.057094 6.792565 10.479343 38 1 0 0.584393 5.766361 12.004037 39 1 0 3.171407 4.937499 8.667882 40 1 0 1.505824 5.947222 7.134017 41 1 0 1.965606 8.736365 2.373617 42 1 0 0.400005 11.002642 -0.911413 43 1 0 -1.629125 11.578428 0.483681 44 1 0 -0.935016 11.038172 4.903694 45 1 0 -0.171305 10.052920 6.171594 46 1 0 -0.415651 6.478943 3.655549 47 1 0 -2.191447 6.465194 3.611191 48 1 0 -1.283123 7.386013 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828286 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660529 4.226026 4.800437 0.000000 5 N 5.455300 3.837918 5.507729 2.827899 0.000000 6 N 5.987595 5.140923 6.077560 3.061638 1.348119 7 N 7.641819 5.254077 5.409499 4.441214 2.188838 8 N 2.555509 5.214017 7.458547 2.799461 4.384255 9 N 9.343829 12.639390 13.278725 9.056827 10.180270 10 C 7.260391 5.787036 5.977165 4.017410 2.082106 11 C 6.584065 3.950088 5.078301 3.766976 1.345147 12 C 4.072500 2.987858 5.803164 2.416294 1.449831 13 C 4.022188 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723266 3.831197 5.624517 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957838 4.272144 17 C 1.716959 6.252872 9.556528 5.014860 5.939456 18 C 2.539534 6.282291 8.832019 4.117938 5.355544 19 C 8.188716 11.525859 12.375050 8.027787 9.185381 20 C 3.984517 7.575305 9.555528 4.800608 6.068409 21 C 4.696665 8.645469 10.901271 6.118743 7.058803 22 C 6.071687 9.877476 11.715602 7.007377 7.969569 23 C 6.755367 10.156783 11.317498 6.807749 8.011201 24 C 6.293536 9.271117 10.030098 5.656632 7.155763 25 C 4.977568 7.949331 9.075962 4.519130 6.132099 26 C 5.240828 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650569 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801856 3.615423 2.349607 4.946973 5.053888 30 C 6.868947 2.344342 3.607701 4.795079 4.629318 31 C 5.549087 1.353477 4.062834 3.679102 3.618574 32 H 8.065734 6.861149 6.599660 4.739240 3.123406 33 H 6.731975 3.330435 4.887429 4.255213 2.134246 34 H 4.165586 4.768275 5.749169 0.974499 3.208923 35 H 2.834425 2.249354 6.202199 3.358447 4.122685 36 H 2.452826 7.156016 10.634438 6.078572 6.864825 37 H 4.417730 8.637001 11.407216 6.614271 7.305205 38 H 6.771102 10.732117 12.757657 8.027868 8.818356 39 H 7.120635 9.729097 9.893962 5.846444 7.485847 40 H 4.918531 7.346121 8.078498 3.670620 5.633358 41 H 6.582505 4.511691 2.585901 2.263259 3.717594 42 H 8.834314 4.505986 2.589167 5.989950 6.016247 43 H 7.291842 2.556634 4.508647 5.761175 5.359283 44 H 4.094794 2.295671 6.138626 3.359554 2.079124 45 H 3.531317 3.836636 6.740430 2.705886 2.048142 46 H 4.207393 4.672463 5.544619 2.582438 5.136145 47 H 3.481058 4.401211 6.593701 3.918598 5.940818 48 H 4.619231 3.528219 4.881588 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480328 6.441838 0.000000 9 N 9.224354 11.339613 7.628584 0.000000 10 C 1.319565 1.359512 5.768195 10.032846 0.000000 11 C 2.201651 1.320671 5.661014 11.374879 2.088868 12 C 2.435517 3.602599 3.348182 10.005462 3.474979 13 C 3.281343 4.363571 2.969784 10.016402 4.256143 14 C 4.615344 5.856758 2.477451 10.048909 5.712102 15 C 5.708720 6.853053 3.164476 10.350841 6.722529 16 C 4.747853 6.427216 1.301705 8.885668 6.006982 17 C 6.097673 8.073948 2.308074 7.753215 7.414772 18 C 5.302621 7.401909 1.381215 6.860045 6.610463 19 C 8.297979 10.464737 6.488041 1.157927 9.188293 20 C 5.691421 7.916746 2.466481 5.385890 6.925699 21 C 6.608861 8.853410 3.731778 4.830893 7.807588 22 C 7.330426 9.584667 4.877065 3.508254 8.428052 23 C 7.241107 9.463469 5.082471 2.596093 8.246314 24 C 6.413618 8.592219 4.250739 3.508555 7.413874 25 C 5.582849 7.776334 2.869321 4.832105 6.708922 26 C 3.968110 4.256288 4.434194 11.372069 4.565790 27 C 4.310892 4.309627 5.216640 11.585032 4.639623 28 C 5.374828 4.839118 6.565106 12.913735 5.453287 29 C 6.067259 5.297952 7.223640 13.977474 6.132264 30 C 5.829164 5.250738 6.683879 13.809339 6.075883 31 C 4.846881 4.747707 5.348167 12.568946 5.340557 32 H 2.099626 2.152036 6.400922 9.769796 1.080737 33 H 3.229959 2.150793 6.133805 12.303035 3.150014 34 H 3.214709 4.975882 1.978538 8.181330 4.337540 35 H 5.108552 6.101404 3.321216 10.943638 6.142865 36 H 6.974021 8.972873 3.350899 7.706300 8.280140 37 H 6.979180 9.173087 4.068960 5.637104 8.202547 38 H 8.164644 10.402173 5.836393 3.487596 9.234568 39 H 6.665204 8.738566 4.893295 3.488200 7.544650 40 H 5.159755 7.246130 2.520733 5.647899 6.256299 41 H 4.110458 4.391621 4.985142 10.808859 4.448992 42 H 7.003767 6.004661 8.298734 14.987762 6.940102 43 H 6.625944 5.928623 7.431464 14.701761 6.849224 44 H 3.264235 3.971109 4.035033 10.905886 4.128824 45 H 2.521487 4.196608 2.733613 9.136787 3.756163 46 H 5.583322 6.871478 2.968434 9.613109 6.584647 47 H 6.623797 7.853586 3.464594 10.531451 7.699784 48 H 6.029634 6.830790 4.169472 11.308887 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956860 2.518797 1.506663 2.483359 17 C 7.216292 4.762576 4.810636 3.914175 4.677917 18 C 6.680899 4.355692 4.268617 3.669748 4.344309 19 C 10.414673 8.933251 8.936907 8.922544 9.254940 20 C 7.408187 5.334083 5.287158 4.936561 5.475493 21 C 8.397301 6.367012 6.524186 6.143352 6.765273 22 C 9.284207 7.446892 7.594051 7.342827 7.879620 23 C 9.285358 7.636667 7.628387 7.536964 7.918428 24 C 8.402699 6.804472 6.607824 6.599996 6.859481 25 C 7.418253 5.607340 5.350840 5.237085 5.548831 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592859 3.568771 2.536965 3.623760 3.675423 28 C 4.221184 4.698788 3.806975 4.768891 4.683818 29 C 4.521314 5.054416 4.348111 5.121329 5.137440 30 C 4.214174 4.367914 3.843129 4.414492 4.679885 31 C 3.558520 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181552 6.618732 7.568325 33 H 1.081515 2.856864 3.537730 4.810495 5.840019 34 H 4.348831 2.645263 1.931026 2.509667 3.071932 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138798 5.719144 5.868594 4.950109 5.679090 37 H 8.632667 6.514223 6.807178 6.304172 7.042545 38 H 10.123098 8.306579 8.554144 8.274261 8.860701 39 H 8.657646 7.268982 6.957011 7.080260 7.202166 40 H 6.864932 5.126904 4.638939 4.612771 4.771679 41 H 3.906264 3.820707 2.739666 3.875078 3.819064 42 H 5.344955 6.099435 5.431047 6.173120 6.106523 43 H 4.867298 5.044427 4.688195 5.085135 5.397078 44 H 2.736065 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001375 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758811 10.319621 6.777511 27 C 4.886750 7.252601 6.585456 10.596483 7.417820 28 C 6.136800 8.537811 7.935504 11.943772 8.799177 29 C 6.574815 8.974337 8.560635 12.967994 9.573816 30 C 5.854491 8.179339 7.946962 12.750331 9.092494 31 C 4.506586 6.813973 6.585663 11.490559 7.752111 32 H 6.802740 8.040502 7.144881 9.018532 7.253455 33 H 5.688130 7.593710 7.199279 11.311399 8.078091 34 H 2.489412 4.245079 3.229227 7.127262 3.829903 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818109 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337317 9.863997 6.984303 42 H 7.639953 10.041081 9.638747 13.993082 10.647232 43 H 6.488289 8.720011 8.631025 13.624694 9.850629 44 H 3.342993 5.069748 4.941470 9.816842 6.063087 45 H 2.571647 3.923342 3.505804 8.053048 4.429479 46 H 2.756881 4.791192 4.174120 8.553930 5.068632 47 H 2.695085 4.494732 4.395859 9.426954 5.581245 48 H 3.437676 5.711745 5.399180 10.229339 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038257 9.086658 9.048547 7.955417 6.740456 27 C 8.739144 9.657214 9.422713 8.216055 7.123672 28 C 10.121052 11.043103 10.790943 9.565943 8.494034 29 C 10.854826 11.875950 11.752526 10.585831 9.433789 30 C 10.305451 11.423961 11.461830 10.391286 9.153605 31 C 8.942489 10.082147 10.175680 9.154090 7.887114 32 H 8.053456 8.508945 8.218413 7.430825 6.913942 33 H 9.089913 10.064519 10.129265 9.234729 8.168143 34 H 5.155127 6.041667 5.872950 4.756766 3.573871 35 H 6.798194 8.069740 8.394608 7.545760 6.169694 36 H 2.924853 4.245391 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130278 8.762105 7.500370 6.509241 42 H 11.934127 12.945654 12.796113 11.610047 10.478230 43 H 11.013411 12.183974 12.307548 11.286136 10.016438 44 H 7.009668 8.170437 8.489826 7.732947 6.498097 45 H 5.364788 6.456123 6.741651 6.029199 4.846705 46 H 6.425426 7.411098 7.280398 6.125324 4.893925 47 H 6.780602 7.934265 8.075960 7.110786 5.798529 48 H 7.825696 8.926544 8.915962 7.805392 6.523561 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463558 6.245187 7.015545 7.070515 33 H 3.044795 3.539008 3.907035 3.884088 3.429567 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287384 8.326590 9.605354 10.008500 9.167027 37 H 8.326585 9.166265 10.530228 11.147909 10.474818 38 H 10.060586 10.676153 12.062275 12.863727 12.365125 39 H 8.192039 8.270450 9.572212 10.686529 10.632265 40 H 5.930980 6.198391 7.549224 8.540921 8.353817 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347473 3.694251 4.800369 5.516669 5.290032 47 H 4.007626 4.731025 5.656757 5.990227 5.435540 48 H 2.667862 3.178204 3.938773 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966293 4.925177 0.000000 35 H 2.796648 7.125229 4.720381 3.515220 0.000000 36 H 7.805757 8.861666 8.518165 5.285762 5.201912 37 H 9.093293 8.518430 9.254994 5.684151 6.805443 38 H 11.009704 9.277473 10.904814 7.065705 8.938838 39 H 9.467729 7.466206 9.520635 5.037333 8.088526 40 H 7.143612 6.519867 7.581226 2.783121 5.628327 41 H 3.371841 5.124935 4.127965 3.185735 4.516325 42 H 3.388286 7.773960 4.646102 6.937072 6.028472 43 H 2.134547 7.863789 3.942478 6.556776 4.534102 44 H 2.799663 5.165071 2.694387 3.631112 2.580061 45 H 4.099121 4.604425 3.798659 2.526055 3.094569 46 H 4.288516 7.319740 6.177153 2.624150 3.062930 47 H 4.442090 8.545834 6.759369 3.894073 2.514814 48 H 3.111742 7.776605 5.647111 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709141 2.464196 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959722 2.479203 0.000000 41 H 8.257330 8.866672 10.172200 7.450041 5.536436 42 H 11.070710 12.230994 13.937771 11.671741 9.566036 43 H 9.655809 11.097070 13.091919 11.581372 9.260958 44 H 5.955786 7.009133 8.973040 8.261358 6.070405 45 H 4.829080 5.474600 7.277572 6.600963 4.538257 46 H 5.804383 6.861048 8.438312 6.353465 4.009306 47 H 5.388495 6.968891 8.867553 7.527561 5.133070 48 H 6.710696 8.105471 9.918251 8.070911 5.680734 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966491 4.506681 0.000000 45 H 4.552398 7.169195 6.066692 1.778073 0.000000 46 H 3.522738 6.479683 6.126827 4.755437 4.377613 47 H 4.896008 6.910717 6.020189 4.915416 4.848547 48 H 3.518284 5.183662 4.622087 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928673808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000002 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 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2422 2188. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2246 204. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000081 -0.000002975 -0.000001217 2 9 -0.000001007 -0.000001304 -0.000000251 3 9 0.000001013 0.000002900 0.000000919 4 8 0.000000436 0.000000869 0.000000241 5 7 -0.000002058 0.000000706 0.000000933 6 7 -0.000002077 0.000001432 0.000001117 7 7 -0.000002861 0.000002122 0.000001740 8 7 0.000000610 -0.000000880 -0.000000572 9 7 0.000001251 0.000001262 0.000000144 10 6 -0.000002624 0.000002287 0.000001651 11 6 -0.000002531 0.000001188 0.000001221 12 6 -0.000001349 -0.000000245 0.000000272 13 6 -0.000000105 -0.000000037 0.000000007 14 6 0.000000554 -0.000001105 -0.000000601 15 6 0.000001850 -0.000000866 -0.000000870 16 6 0.000000427 -0.000001542 -0.000000745 17 6 0.000000119 -0.000002636 -0.000001121 18 6 0.000000443 -0.000001500 -0.000000774 19 6 0.000001192 0.000000752 -0.000000000 20 6 0.000000627 -0.000000929 -0.000000534 21 6 0.000000198 -0.000001450 -0.000000644 22 6 0.000000351 -0.000000879 -0.000000490 23 6 0.000000959 0.000000195 -0.000000177 24 6 0.000001385 0.000000740 -0.000000083 25 6 0.000001211 0.000000172 -0.000000275 26 6 -0.000000024 0.000000409 0.000000167 27 6 0.000000498 0.000001477 0.000000480 28 6 0.000000551 0.000001851 0.000000576 29 6 0.000000076 0.000001188 0.000000481 30 6 -0.000000438 0.000000099 0.000000167 31 6 -0.000000448 -0.000000278 -0.000000007 32 1 -0.000002821 0.000002936 0.000001998 33 1 -0.000002604 0.000000830 0.000001044 34 1 0.000000497 0.000000554 0.000000095 35 1 0.000000123 -0.000001753 -0.000000755 36 1 0.000000027 -0.000003305 -0.000001376 37 1 -0.000000283 -0.000002290 -0.000000864 38 1 0.000000040 -0.000001304 -0.000000544 39 1 0.000001842 0.000001580 0.000000138 40 1 0.000001533 0.000000576 -0.000000199 41 1 0.000000864 0.000002028 0.000000598 42 1 0.000000127 0.000001507 0.000000589 43 1 -0.000000809 -0.000000458 0.000000040 44 1 -0.000001871 -0.000000899 0.000000139 45 1 -0.000001480 -0.000000582 0.000000187 46 1 0.000002262 -0.000000195 -0.000000719 47 1 0.000002288 -0.000001632 -0.000001317 48 1 0.000001954 -0.000000614 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000019 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 75 107 114 DE= -1.09D-11 DEPred=-2.45D-11 R= 4.46D-01 Trust test= 4.46D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00228 0.00271 0.00428 0.00600 Eigenvalues --- 0.00720 0.00953 0.01056 0.01296 0.01622 Eigenvalues --- 0.01707 0.01818 0.01892 0.02083 0.02099 Eigenvalues --- 0.02150 0.02152 0.02169 0.02186 0.02202 Eigenvalues --- 0.02205 0.02212 0.02230 0.02234 0.02244 Eigenvalues --- 0.02258 0.02270 0.02277 0.02298 0.02430 Eigenvalues --- 0.02497 0.02850 0.03083 0.03742 0.04411 Eigenvalues --- 0.04586 0.04888 0.05229 0.05414 0.05569 Eigenvalues --- 0.05660 0.05797 0.06506 0.06870 0.07222 Eigenvalues --- 0.07576 0.07822 0.08777 0.09327 0.12784 Eigenvalues --- 0.14402 0.14746 0.15442 0.15940 0.15968 Eigenvalues --- 0.15986 0.15995 0.16002 0.16004 0.16008 Eigenvalues --- 0.16012 0.16036 0.16223 0.17447 0.17879 Eigenvalues --- 0.18965 0.20101 0.21403 0.21963 0.21981 Eigenvalues --- 0.22856 0.22982 0.23083 0.23417 0.23942 Eigenvalues --- 0.24364 0.24520 0.24578 0.24761 0.25013 Eigenvalues --- 0.25073 0.25259 0.25588 0.25790 0.27340 Eigenvalues --- 0.27648 0.29373 0.30231 0.30782 0.31037 Eigenvalues --- 0.33447 0.34011 0.34272 0.34576 0.34610 Eigenvalues --- 0.34628 0.34890 0.35019 0.35368 0.35489 Eigenvalues --- 0.35501 0.35523 0.35543 0.35565 0.35606 Eigenvalues --- 0.35814 0.35984 0.36147 0.36480 0.37673 Eigenvalues --- 0.38671 0.39915 0.40539 0.42540 0.42809 Eigenvalues --- 0.43398 0.43644 0.45623 0.45882 0.45992 Eigenvalues --- 0.46704 0.46959 0.47075 0.47448 0.48081 Eigenvalues --- 0.48447 0.49518 0.50172 0.51133 0.52535 Eigenvalues --- 0.52920 0.53697 0.54672 0.56442 0.60103 Eigenvalues --- 0.64800 0.68186 1.30494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.43732700D-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= 1.74787975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04230 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2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -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 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.702838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947447 6.664914 2 9 0 -2.011505 10.803151 2.889736 3 9 0 2.350424 9.529449 -0.057392 4 8 0 1.107016 8.410676 4.442216 5 7 0 1.134180 11.170689 5.057510 6 7 0 2.182720 10.901408 5.860926 7 7 0 2.701774 12.555571 4.412710 8 7 0 -0.483068 7.355960 6.490670 9 7 0 3.712707 4.225026 12.039365 10 6 0 3.095504 11.756002 5.439326 11 6 0 1.462244 12.152963 4.199062 12 6 0 -0.086746 10.392947 5.137923 13 6 0 -0.044999 9.172813 4.182698 14 6 0 -1.330254 8.307964 4.366117 15 6 0 -1.303596 7.079385 3.446957 16 6 0 -1.463259 7.860839 5.798746 17 6 0 -2.194715 7.255916 8.035813 18 6 0 -0.876007 7.013143 7.769666 19 6 0 2.938095 4.698314 11.320499 20 6 0 0.107473 6.424451 8.696817 21 6 0 -0.143010 6.371990 10.074291 22 6 0 0.779589 5.803804 10.938398 23 6 0 1.975777 5.285786 10.427670 24 6 0 2.242431 5.340294 9.055337 25 6 0 1.310197 5.907570 8.199283 26 6 0 0.061075 9.664470 2.744107 27 6 0 1.175284 9.353167 1.965814 28 6 0 1.265833 9.842486 0.671812 29 6 0 0.286638 10.641013 0.103424 30 6 0 -0.829849 10.957620 0.870884 31 6 0 -0.920230 10.467509 2.162851 32 1 0 4.075925 11.808767 5.890970 33 1 0 0.774601 12.537110 3.457946 34 1 0 0.973767 7.975260 5.303787 35 1 0 -2.195507 8.928259 4.118773 36 1 0 -2.751232 7.051396 8.938363 37 1 0 -1.057121 6.792513 10.479336 38 1 0 0.584371 5.766322 12.004030 39 1 0 3.171440 4.937570 8.667889 40 1 0 1.505851 5.947280 7.134023 41 1 0 1.965596 8.736356 2.373615 42 1 0 0.400003 11.002640 -0.911414 43 1 0 -1.629122 11.578436 0.483683 44 1 0 -0.935008 11.038179 4.903695 45 1 0 -0.171307 10.052920 6.171594 46 1 0 -0.415666 6.478949 3.655541 47 1 0 -2.191462 6.465204 3.611192 48 1 0 -1.283141 7.386024 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828301 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660533 4.226027 4.800437 0.000000 5 N 5.455318 3.837924 5.507735 2.827896 0.000000 6 N 5.987607 5.140929 6.077572 3.061637 1.348120 7 N 7.641838 5.254086 5.409498 4.441202 2.188839 8 N 2.555509 5.214016 7.458543 2.799457 4.384244 9 N 9.343829 12.639384 13.278715 9.056819 10.180242 10 C 7.260405 5.787044 5.977172 4.017402 2.082106 11 C 6.584087 3.950097 5.078296 3.766965 1.345147 12 C 4.072519 2.987860 5.803166 2.416294 1.449831 13 C 4.022196 2.863023 4.882992 1.405468 2.479368 14 C 2.842627 2.978214 5.882759 2.440620 3.840137 15 C 3.723255 3.831195 5.624512 2.928126 5.027464 16 C 1.734123 4.173740 7.184900 2.957838 4.272145 17 C 1.716959 6.252883 9.556527 5.014861 5.939467 18 C 2.539534 6.282295 8.832016 4.117937 5.355542 19 C 8.188717 11.525855 12.375040 8.027780 9.185356 20 C 3.984518 7.575306 9.555523 4.800605 6.068398 21 C 4.696664 8.645478 10.901274 6.118748 7.058811 22 C 6.071686 9.877481 11.715604 7.007380 7.969570 23 C 6.755367 10.156780 11.317490 6.807742 8.011180 24 C 6.293537 9.271106 10.030081 5.656615 7.155721 25 C 4.977569 7.949321 9.075945 4.519113 6.132059 26 C 5.240835 2.369259 3.620463 2.355752 2.961770 27 C 6.417442 3.621010 2.346358 2.650569 3.586594 28 C 7.575755 4.072224 1.343901 4.036241 4.584299 29 C 7.801862 3.615423 2.349607 4.946973 5.053895 30 C 6.868956 2.344342 3.607701 4.795079 4.629325 31 C 5.549097 1.353477 4.062833 3.679102 3.618579 32 H 8.065745 6.861157 6.599671 4.739233 3.123406 33 H 6.732001 3.330445 4.887417 4.255202 2.134246 34 H 4.165589 4.768276 5.749168 0.974499 3.208917 35 H 2.834428 2.249356 6.202199 3.358447 4.122685 36 H 2.452826 7.156029 10.634438 6.078574 6.864840 37 H 4.417729 8.637018 11.407227 6.614285 7.305232 38 H 6.771100 10.732127 12.757663 8.027876 8.818367 39 H 7.120637 9.729080 9.893936 5.846420 7.485789 40 H 4.918535 7.346103 8.078471 3.670587 5.633298 41 H 6.582505 4.511691 2.585902 2.263258 3.717596 42 H 8.834320 4.505986 2.589167 5.989950 6.016254 43 H 7.291852 2.556634 4.508647 5.761175 5.359290 44 H 4.094820 2.295673 6.138625 3.359553 2.079124 45 H 3.531335 3.836635 6.740432 2.705887 2.048142 46 H 4.207384 4.672460 5.544609 2.582438 5.136143 47 H 3.481040 4.401211 6.593697 3.918599 5.940818 48 H 4.619221 3.528215 4.881586 3.307321 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480313 6.441823 0.000000 9 N 9.224318 11.339569 7.628584 0.000000 10 C 1.319565 1.359512 5.768178 10.032799 0.000000 11 C 2.201651 1.320671 5.661002 11.374846 2.088868 12 C 2.435517 3.602599 3.348176 10.005448 3.474979 13 C 3.281344 4.363567 2.969780 10.016395 4.256141 14 C 4.615343 5.856755 2.477451 10.048909 5.712099 15 C 5.708721 6.853048 3.164482 10.350852 6.722525 16 C 4.747850 6.427215 1.301705 8.885668 6.006978 17 C 6.097678 8.073958 2.308074 7.753216 7.414778 18 C 5.302613 7.401903 1.381215 6.860045 6.610453 19 C 8.297945 10.464696 6.488042 1.157927 9.188249 20 C 5.691403 7.916729 2.466481 5.385890 6.925677 21 C 6.608864 8.853415 3.731779 4.830893 7.807590 22 C 7.330421 9.584662 4.877066 3.508254 8.428044 23 C 7.241077 9.463435 5.082471 2.596093 8.246276 24 C 6.413564 8.592159 4.250738 3.508555 7.413809 25 C 5.582798 7.776280 2.869319 4.832105 6.708863 26 C 3.968117 4.256288 4.434191 11.372062 4.565793 27 C 4.310901 4.309624 5.216636 11.585023 4.639627 28 C 5.374839 4.839119 6.565103 12.913725 5.453295 29 C 6.067270 5.297958 7.223638 13.977465 6.132274 30 C 5.829173 5.250747 6.683877 13.809331 6.075893 31 C 4.846889 4.747713 5.348165 12.568939 5.340564 32 H 2.099626 2.152036 6.400902 9.769740 1.080737 33 H 3.229959 2.150793 6.133797 12.303006 3.150014 34 H 3.214702 4.975868 1.978534 8.181324 4.337527 35 H 5.108550 6.101405 3.321215 10.943637 6.142865 36 H 6.974030 8.972890 3.350899 7.706302 8.280151 37 H 6.979205 9.173117 4.068963 5.637104 8.202574 38 H 8.164652 10.402183 5.836395 3.487596 9.234575 39 H 6.665130 8.738482 4.893293 3.488200 7.544561 40 H 5.159681 7.246052 2.520730 5.647899 6.256216 41 H 4.110466 4.391613 4.985137 10.808849 4.448993 42 H 7.003779 6.004668 8.298731 14.987753 6.940114 43 H 6.625953 5.928634 7.431463 14.701754 6.849235 44 H 3.264235 3.971112 4.035031 10.905874 4.128826 45 H 2.521485 4.196609 2.733605 9.136774 3.756162 46 H 5.583321 6.871468 2.968442 9.613123 6.584641 47 H 6.623796 7.853582 3.464600 10.531463 7.699781 48 H 6.029638 6.830787 4.169477 11.308898 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551043 1.534591 0.000000 16 C 5.435060 2.956863 2.518798 1.506664 2.483359 17 C 7.216306 4.762589 4.810641 3.914175 4.677911 18 C 6.680897 4.355695 4.268617 3.669748 4.344310 19 C 10.414643 8.933238 8.936900 8.922545 9.254950 20 C 7.408175 5.334079 5.287155 4.936562 5.475498 21 C 8.397309 6.367023 6.524192 6.143354 6.765273 22 C 9.284207 7.446897 7.594054 7.342829 7.879623 23 C 9.285333 7.636657 7.628381 7.536965 7.918437 24 C 8.402651 6.804446 6.607809 6.599994 6.859494 25 C 7.418209 5.607315 5.350825 5.237083 5.548843 26 C 3.205116 2.506568 1.523982 2.531170 3.006491 27 C 3.592854 3.568773 2.536965 3.623759 3.675420 28 C 4.221182 4.698790 3.806975 4.768890 4.683814 29 C 4.521316 5.054418 4.348111 5.121329 5.137436 30 C 4.214180 4.367915 3.843129 4.414492 4.679882 31 C 3.558525 3.090520 2.553831 3.112256 3.643526 32 H 3.132467 4.460881 5.181550 6.618729 7.568321 33 H 1.081515 2.856865 3.537726 4.810495 5.840015 34 H 4.348819 2.645261 1.931025 2.509668 3.071936 35 H 4.876916 2.762399 2.165313 1.092981 2.159902 36 H 8.138817 5.719160 5.868600 4.950109 5.679082 37 H 8.632697 6.514249 6.807192 6.304176 7.042542 38 H 10.123110 8.306592 8.554152 8.274264 8.860702 39 H 8.657578 7.268945 6.956989 7.080257 7.202183 40 H 6.864867 5.126863 4.638913 4.612767 4.771698 41 H 3.906255 3.820707 2.739666 3.875076 3.819061 42 H 5.344957 6.099437 5.431047 6.173119 6.106519 43 H 4.867306 5.044428 4.688196 5.085135 5.397075 44 H 2.736069 1.091209 2.188960 2.810566 4.234382 45 H 3.312031 1.091442 2.178589 2.765462 4.188990 46 H 6.001367 4.198217 2.769872 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788078 4.239790 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401046 22 C 5.973089 4.402285 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765107 2.455004 2.421152 25 C 4.155707 3.758878 2.487238 3.722142 1.400446 26 C 3.861022 6.236334 5.758811 10.319614 6.777509 27 C 4.886749 7.252602 6.585454 10.596475 7.417816 28 C 6.136800 8.537812 7.935502 11.943763 8.799174 29 C 6.574815 8.974340 8.560634 12.967986 9.573813 30 C 5.854493 8.179345 7.946964 12.750324 9.092493 31 C 4.506588 6.813980 6.585665 11.490553 7.752110 32 H 6.802734 8.040505 7.144868 9.018480 7.253430 33 H 5.688134 7.593728 7.199281 11.311373 8.078083 34 H 2.489412 4.245079 3.229225 7.127256 3.829899 35 H 2.120821 4.259101 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734898 2.724663 4.588571 2.160816 38 H 6.861876 5.068427 4.649419 2.673551 3.405616 39 H 6.185298 5.879614 4.636446 2.673580 3.405810 40 H 3.776279 4.027399 2.685769 4.597589 2.150692 41 H 4.924946 7.180555 6.337313 9.863988 6.984297 42 H 7.639954 10.041084 9.638747 13.993074 10.647229 43 H 6.488291 8.720019 8.631027 13.624688 9.850629 44 H 3.343000 5.069766 4.941476 9.816831 6.063087 45 H 2.571648 3.923356 3.505807 8.053037 4.429476 46 H 2.756882 4.791187 4.174123 8.553943 5.068639 47 H 2.695083 4.494720 4.395858 9.426965 5.581250 48 H 3.437676 5.711739 5.399181 10.229349 6.521014 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038263 9.086661 9.048542 7.955403 6.740441 27 C 8.739149 9.657216 9.422706 8.216038 7.123656 28 C 10.121057 11.043105 10.790936 9.565927 8.494018 29 C 10.854831 11.875953 11.752520 10.585816 9.433774 30 C 10.305458 11.423965 11.461825 10.391272 9.153592 31 C 8.942496 10.082151 10.175675 9.154077 7.887101 32 H 8.053455 8.508933 8.218367 7.430751 6.913877 33 H 9.089925 10.064522 10.129244 9.234688 8.168105 34 H 5.155131 6.041669 5.872944 4.756751 3.573853 35 H 6.798195 8.069741 8.394607 7.545757 6.169691 36 H 2.924850 4.245389 5.261181 5.279983 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130278 8.762097 7.500352 6.509223 42 H 11.934132 12.945657 12.796106 11.610031 10.478215 43 H 11.013418 12.183979 12.307544 11.286123 10.016427 44 H 7.009682 8.170445 8.489818 7.732925 6.498076 45 H 5.364801 6.456130 6.741641 6.029174 4.846680 46 H 6.425429 7.411104 7.280410 6.125341 4.893942 47 H 6.780598 7.934265 8.075970 7.110805 5.798548 48 H 7.825698 8.926548 8.915971 7.805405 6.523572 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533514 5.463564 6.245197 7.015557 7.070526 33 H 3.044790 3.538997 3.907026 3.884084 3.429569 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742968 4.022190 4.969730 5.021712 4.065970 36 H 7.287389 8.326591 9.605356 10.008504 9.167035 37 H 8.326600 9.166277 10.530241 11.147923 10.474833 38 H 10.060594 10.676160 12.062282 12.863735 12.365134 39 H 8.192017 8.270426 9.572188 10.686506 10.632244 40 H 5.930956 6.198364 7.549198 8.540897 8.353796 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746466 3.990457 4.917542 4.969182 4.034987 45 H 3.457248 4.471191 5.688344 6.113776 5.417536 46 H 3.347468 3.694243 4.800361 5.516661 5.290025 47 H 4.007625 4.731023 5.656754 5.990225 5.435538 48 H 2.667861 3.178203 3.938771 4.281104 3.911043 31 32 33 34 35 31 C 0.000000 32 H 6.376474 0.000000 33 H 2.972032 4.165193 0.000000 34 H 4.434412 4.966280 4.925167 0.000000 35 H 2.796650 7.125228 4.720385 3.515220 0.000000 36 H 7.805765 8.861674 8.518188 5.285763 5.201913 37 H 9.093308 8.518455 9.255026 5.684162 6.805446 38 H 11.009713 9.277477 10.904829 7.065712 8.938839 39 H 9.467709 7.466104 9.520575 5.037311 8.088522 40 H 7.143591 6.519777 7.581169 2.783088 5.628323 41 H 3.371841 5.124937 4.127951 3.185734 4.516324 42 H 3.388286 7.773974 4.646099 6.937071 6.028474 43 H 2.134547 7.863801 3.942484 6.556776 4.534104 44 H 2.799663 5.165072 2.694392 3.631111 2.580062 45 H 4.099122 4.604424 3.798661 2.526055 3.094564 46 H 4.288511 7.319733 6.177143 2.624155 3.062930 47 H 4.442090 8.545829 6.759368 3.894076 2.514815 48 H 3.111739 7.776606 5.647107 3.725570 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709137 2.464195 0.000000 39 H 6.294399 4.960129 4.302277 0.000000 40 H 4.753680 4.298182 4.959722 2.479203 0.000000 41 H 8.257329 8.866682 10.172205 7.450014 5.536406 42 H 11.070715 12.231008 13.937779 11.671717 9.566013 43 H 9.655819 11.097086 13.091929 11.581352 9.260939 44 H 5.955808 7.009162 8.973056 8.261325 6.070371 45 H 4.829097 5.474629 7.277587 6.600927 4.538216 46 H 5.804375 6.861046 8.438315 6.353488 4.009330 47 H 5.388481 6.968878 8.867548 7.527587 5.133099 48 H 6.710688 8.105469 9.918253 8.070928 5.680751 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484775 5.966491 4.506681 0.000000 45 H 4.552400 7.169196 6.066692 1.778073 0.000000 46 H 3.522731 6.479674 6.126821 4.755437 4.377614 47 H 4.896004 6.910714 6.020189 4.915418 4.848546 48 H 3.518285 5.183658 4.622082 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358992 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931479402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3087 1728. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000224 -0.000002967 -0.000001288 2 9 -0.000000881 -0.000001365 -0.000000246 3 9 0.000001140 0.000002894 0.000000834 4 8 0.000000424 0.000000792 0.000000196 5 7 -0.000001779 0.000000960 0.000000638 6 7 -0.000001889 0.000001091 0.000001108 7 7 -0.000003045 0.000002044 0.000001557 8 7 0.000000549 -0.000001003 -0.000000576 9 7 0.000001260 0.000001210 0.000000194 10 6 -0.000002792 0.000002425 0.000001919 11 6 -0.000002538 0.000001401 0.000001295 12 6 -0.000001711 -0.000000536 0.000000279 13 6 -0.000000088 0.000000177 -0.000000152 14 6 0.000000503 -0.000001267 -0.000000574 15 6 0.000001974 -0.000000795 -0.000000848 16 6 0.000000361 -0.000001414 -0.000000884 17 6 0.000000171 -0.000002584 -0.000001176 18 6 0.000000400 -0.000001557 -0.000000504 19 6 0.000000998 0.000000918 -0.000000233 20 6 0.000000705 -0.000000942 -0.000000603 21 6 0.000000256 -0.000001398 -0.000000685 22 6 0.000000732 -0.000000997 -0.000000556 23 6 0.000000905 0.000000203 -0.000000161 24 6 0.000001388 0.000000601 0.000000285 25 6 0.000001061 0.000000172 -0.000000212 26 6 -0.000000092 0.000000418 0.000000233 27 6 0.000000563 0.000001537 0.000000374 28 6 0.000000394 0.000001826 0.000000867 29 6 0.000000138 0.000001180 0.000000392 30 6 -0.000000433 0.000000097 0.000000117 31 6 -0.000000531 -0.000000309 0.000000243 32 1 -0.000002811 0.000002952 0.000001989 33 1 -0.000002548 0.000000731 0.000001125 34 1 0.000000519 0.000000546 0.000000149 35 1 0.000000114 -0.000001708 -0.000000767 36 1 0.000000046 -0.000003270 -0.000001362 37 1 -0.000000290 -0.000002210 -0.000000872 38 1 0.000000069 -0.000001235 -0.000000598 39 1 0.000001741 0.000001543 0.000000128 40 1 0.000001491 0.000000537 -0.000000254 41 1 0.000000859 0.000002058 0.000000556 42 1 0.000000104 0.000001517 0.000000585 43 1 -0.000000808 -0.000000462 0.000000013 44 1 -0.000001852 -0.000000834 0.000000068 45 1 -0.000001416 -0.000000541 0.000000221 46 1 0.000002227 -0.000000196 -0.000000730 47 1 0.000002247 -0.000001642 -0.000001312 48 1 0.000001943 -0.000000600 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 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 0.000000521 RMS 0.000000118 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 75 115 DE= -2.68D-11 DEPred=-4.70D-12 R= 5.71D+00 Trust test= 5.71D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00190 0.00239 0.00317 0.00403 0.00579 Eigenvalues --- 0.00715 0.01017 0.01133 0.01342 0.01615 Eigenvalues --- 0.01720 0.01820 0.01891 0.02077 0.02098 Eigenvalues --- 0.02148 0.02151 0.02173 0.02187 0.02200 Eigenvalues --- 0.02202 0.02211 0.02227 0.02234 0.02248 Eigenvalues --- 0.02261 0.02270 0.02277 0.02310 0.02415 Eigenvalues --- 0.02497 0.02858 0.03086 0.03738 0.04517 Eigenvalues --- 0.04606 0.04864 0.05189 0.05430 0.05563 Eigenvalues --- 0.05664 0.05821 0.06520 0.06867 0.07197 Eigenvalues --- 0.07408 0.07908 0.08780 0.09340 0.12703 Eigenvalues --- 0.14103 0.14709 0.15465 0.15935 0.15976 Eigenvalues --- 0.15979 0.15995 0.16000 0.16002 0.16009 Eigenvalues --- 0.16010 0.16017 0.16218 0.17290 0.17883 Eigenvalues --- 0.18919 0.19815 0.21758 0.21950 0.22147 Eigenvalues --- 0.22865 0.23018 0.23046 0.23504 0.23986 Eigenvalues --- 0.24334 0.24545 0.24616 0.24840 0.25016 Eigenvalues --- 0.25024 0.25283 0.25581 0.25794 0.27420 Eigenvalues --- 0.27702 0.29368 0.30302 0.30744 0.31178 Eigenvalues --- 0.33378 0.34033 0.34244 0.34580 0.34610 Eigenvalues --- 0.34668 0.34874 0.35022 0.35377 0.35462 Eigenvalues --- 0.35491 0.35521 0.35549 0.35582 0.35599 Eigenvalues --- 0.35807 0.35975 0.36140 0.36461 0.37258 Eigenvalues --- 0.38656 0.39809 0.40392 0.42525 0.42695 Eigenvalues --- 0.43399 0.43671 0.45602 0.45878 0.45993 Eigenvalues --- 0.46832 0.46951 0.47151 0.47515 0.48071 Eigenvalues --- 0.48426 0.49794 0.50367 0.50950 0.52453 Eigenvalues --- 0.52921 0.53682 0.54647 0.56450 0.60098 Eigenvalues --- 0.64806 0.68169 1.30326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.76776702D-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= 1.89982772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 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D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10938 -0.00000 0.00000 0.00000 0.00000 3.10939 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 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000549 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.041772D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947510 6.664932 2 9 0 -2.011518 10.803115 2.889711 3 9 0 2.350465 9.529477 -0.057366 4 8 0 1.107036 8.410711 4.442238 5 7 0 1.134133 11.170731 5.057513 6 7 0 2.182683 10.901471 5.860924 7 7 0 2.701692 12.555651 4.412711 8 7 0 -0.483059 7.355939 6.490664 9 7 0 3.712669 4.224915 12.039340 10 6 0 3.095447 11.756084 5.439319 11 6 0 1.462172 12.153016 4.199066 12 6 0 -0.086773 10.392959 5.137925 13 6 0 -0.044991 9.172821 4.182704 14 6 0 -1.330233 8.307948 4.366113 15 6 0 -1.303537 7.079360 3.446965 16 6 0 -1.463243 7.860839 5.798745 17 6 0 -2.194688 7.255978 8.035833 18 6 0 -0.875992 7.013157 7.769671 19 6 0 2.938068 4.698226 11.320476 20 6 0 0.107479 6.424443 8.696816 21 6 0 -0.142944 6.372101 10.074307 22 6 0 0.779646 5.803889 10.938407 23 6 0 1.975761 5.285726 10.427656 24 6 0 2.242355 5.340116 9.055306 25 6 0 1.310132 5.907418 8.199258 26 6 0 0.061087 9.664475 2.744111 27 6 0 1.175310 9.353188 1.965831 28 6 0 1.265862 9.842498 0.671825 29 6 0 0.286655 10.641002 0.103423 30 6 0 -0.829846 10.957592 0.870869 31 6 0 -0.920229 10.467489 2.162838 32 1 0 4.075869 11.808869 5.890959 33 1 0 0.774514 12.537151 3.457958 34 1 0 0.973784 7.975281 5.303801 35 1 0 -2.195495 8.928223 4.118751 36 1 0 -2.751198 7.051484 8.938393 37 1 0 -1.056996 6.792738 10.479365 38 1 0 0.584476 5.766500 12.004051 39 1 0 3.171308 4.937280 8.667841 40 1 0 1.505736 5.947039 7.133985 41 1 0 1.965630 8.736394 2.373644 42 1 0 0.400023 11.002623 -0.911417 43 1 0 -1.629127 11.578389 0.483656 44 1 0 -0.935051 11.038168 4.903695 45 1 0 -0.171329 10.052930 6.171596 46 1 0 -0.415598 6.478944 3.655567 47 1 0 -2.191392 6.465163 3.611194 48 1 0 -1.283075 7.385990 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828268 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660520 4.226028 4.800436 0.000000 5 N 5.455252 3.837920 5.507737 2.827899 0.000000 6 N 5.987552 5.140924 6.077555 3.061629 1.348119 7 N 7.641771 5.254071 5.409499 4.441208 2.188839 8 N 2.555510 5.214026 7.458540 2.799463 4.384275 9 N 9.343824 12.639412 13.278715 9.056830 10.180330 10 C 7.260347 5.787032 5.977150 4.017396 2.082107 11 C 6.584016 3.950084 5.078310 3.766975 1.345148 12 C 4.072454 2.987865 5.803170 2.416292 1.449830 13 C 4.022170 2.863026 4.882992 1.405466 2.479369 14 C 2.842630 2.978216 5.882758 2.440622 3.840139 15 C 3.723298 3.831203 5.624512 2.928126 5.027466 16 C 1.734123 4.173736 7.184898 2.957839 4.272140 17 C 1.716959 6.252863 9.556520 5.014849 5.939421 18 C 2.539533 6.282293 8.832010 4.117932 5.355541 19 C 8.188712 11.525878 12.375038 8.027788 9.185434 20 C 3.984516 7.575314 9.555519 4.800606 6.068426 21 C 4.696667 8.645454 10.901234 6.118707 7.058753 22 C 6.071688 9.877468 11.715567 7.007348 7.969540 23 C 6.755363 10.156800 11.317487 6.807749 8.011246 24 C 6.293530 9.271157 10.030116 5.656668 7.155877 25 C 4.977562 7.949371 9.075982 4.519173 6.132210 26 C 5.240816 2.369260 3.620463 2.355752 2.961767 27 C 6.417431 3.621010 2.346358 2.650569 3.586595 28 C 7.575746 4.072225 1.343900 4.036242 4.584301 29 C 7.801848 3.615423 2.349607 4.946973 5.053894 30 C 6.868936 2.344341 3.607701 4.795080 4.629323 31 C 5.549074 1.353477 4.062833 3.679103 3.618576 32 H 8.065691 6.861145 6.599638 4.739223 3.123406 33 H 6.731924 3.330429 4.887456 4.255218 2.134246 34 H 4.165576 4.768281 5.749165 0.974498 3.208936 35 H 2.834424 2.249357 6.202194 3.358448 4.122686 36 H 2.452828 7.156006 10.634431 6.078560 6.864782 37 H 4.417736 8.636960 11.407157 6.614210 7.305090 38 H 6.771105 10.732095 12.757605 8.027823 8.818289 39 H 7.120628 9.729157 9.894003 5.846509 7.486018 40 H 4.918521 7.346184 8.078550 3.670715 5.633541 41 H 6.582498 4.511691 2.585902 2.263257 3.717598 42 H 8.834307 4.505986 2.589167 5.989950 6.016254 43 H 7.291830 2.556633 4.508647 5.761175 5.359287 44 H 4.094736 2.295683 6.138639 3.359552 2.079124 45 H 3.531264 3.836645 6.740432 2.705879 2.048143 46 H 4.207425 4.672467 5.544612 2.582438 5.136145 47 H 3.481108 4.401218 6.593696 3.918600 5.940819 48 H 4.619258 3.528225 4.881584 3.307319 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480352 6.441858 0.000000 9 N 9.224429 11.339696 7.628581 0.000000 10 C 1.319565 1.359513 5.768215 10.032933 0.000000 11 C 2.201651 1.320670 5.661032 11.374946 2.088868 12 C 2.435516 3.602598 3.348198 10.005501 3.474978 13 C 3.281339 4.363566 2.969788 10.016412 4.256135 14 C 4.615344 5.856755 2.477447 10.048902 5.712098 15 C 5.708718 6.853049 3.164456 10.350801 6.722520 16 C 4.747851 6.427211 1.301706 8.885664 6.006978 17 C 6.097641 8.073914 2.308076 7.753211 7.414740 18 C 5.302621 7.401908 1.381215 6.860042 6.610463 19 C 8.298046 10.464809 6.488038 1.157927 9.188370 20 C 5.691445 7.916768 2.466481 5.385887 6.925723 21 C 6.608807 8.853356 3.731771 4.830891 7.807532 22 C 7.330396 9.584637 4.877059 3.508252 8.428021 23 C 7.241164 9.463528 5.082468 2.596092 8.246377 24 C 6.413759 8.592358 4.250742 3.508555 7.414025 25 C 5.582985 7.776463 2.869328 4.832104 6.709062 26 C 3.968104 4.256280 4.434195 11.372077 4.565777 27 C 4.310885 4.309622 5.216637 11.585032 4.639608 28 C 5.374824 4.839115 6.565103 12.913733 5.453273 29 C 6.067255 5.297948 7.223638 13.977477 6.132252 30 C 5.829162 5.250733 6.683881 13.809349 6.075875 31 C 4.846879 4.747700 5.348171 12.568960 5.340548 32 H 2.099625 2.152037 6.400941 9.769895 1.080737 33 H 3.229958 2.150793 6.133820 12.303094 3.150014 34 H 3.214718 4.975892 1.978539 8.181333 4.337545 35 H 5.108553 6.101401 3.321217 10.943639 6.142863 36 H 6.973981 8.972830 3.350900 7.706292 8.280100 37 H 6.979055 9.172960 4.068948 5.637104 8.202417 38 H 8.164570 10.402097 5.836385 3.487594 9.234490 39 H 6.665414 8.738779 4.893303 3.488200 7.544879 40 H 5.159975 7.246337 2.520747 5.647899 6.256523 41 H 4.110449 4.391618 4.985136 10.808851 4.448975 42 H 7.003764 6.004658 8.298731 14.987763 6.940091 43 H 6.625943 5.928618 7.431467 14.701775 6.849217 44 H 3.264237 3.971111 4.035044 10.905923 4.128828 45 H 2.521490 4.196611 2.733632 9.136828 3.756167 46 H 5.583315 6.871472 2.968408 9.613058 6.584635 47 H 6.623794 7.853582 3.464568 10.531396 7.699777 48 H 6.029631 6.830786 4.169455 11.308848 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339666 1.550138 0.000000 14 C 4.754995 2.547383 1.559965 0.000000 15 C 5.827244 3.914051 2.551044 1.534592 0.000000 16 C 5.435054 2.956854 2.518795 1.506663 2.483362 17 C 7.216258 4.762544 4.810622 3.914175 4.677933 18 C 6.680896 4.355687 4.268611 3.669744 4.344302 19 C 10.414731 8.933285 8.936914 8.922536 9.254901 20 C 7.408204 5.334094 5.287158 4.936557 5.475475 21 C 8.397251 6.366971 6.524156 6.143341 6.765268 22 C 9.284178 7.446868 7.594028 7.342817 7.879606 23 C 9.285406 7.636696 7.628393 7.536957 7.918394 24 C 8.402817 6.804552 6.607861 6.599995 6.859432 25 C 7.418365 5.607422 5.350881 5.237086 5.548784 26 C 3.205116 2.506571 1.523983 2.531171 3.006496 27 C 3.592864 3.568776 2.536965 3.623758 3.675422 28 C 4.221192 4.698795 3.806977 4.768890 4.683816 29 C 4.521319 5.054423 4.348112 5.121327 5.137438 30 C 4.214176 4.367922 3.843131 4.414491 4.679886 31 C 3.558519 3.090525 2.553833 3.112256 3.643531 32 H 3.132467 4.460880 5.181541 6.618727 7.568313 33 H 1.081515 2.856863 3.537734 4.810495 5.840025 34 H 4.348842 2.645272 1.931027 2.509665 3.071922 35 H 4.876912 2.762404 2.165314 1.092981 2.159902 36 H 8.138755 5.719107 5.868579 4.950111 5.679110 37 H 8.632550 6.514131 6.807120 6.304155 7.042555 38 H 10.123029 8.306526 8.554105 8.274247 8.860695 39 H 8.657825 7.269101 6.957071 7.080264 7.202104 40 H 6.865114 5.127040 4.639018 4.612779 4.771613 41 H 3.906269 3.820708 2.739664 3.875075 3.819061 42 H 5.344961 6.099443 5.431048 6.173118 6.106521 43 H 4.867299 5.044435 4.688198 5.085135 5.397079 44 H 2.736068 1.091208 2.188962 2.810563 4.234383 45 H 3.312032 1.091442 2.178588 2.765464 4.188989 46 H 6.001375 4.198217 2.769873 2.164876 1.091994 47 H 6.785705 4.710405 3.502153 2.169644 1.092015 48 H 5.788083 4.239794 2.812110 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224404 1.367027 0.000000 19 C 7.737130 6.608794 5.702121 0.000000 20 C 3.595722 2.535414 1.474245 4.227960 0.000000 21 C 4.715926 3.024280 2.501931 3.721213 1.401046 22 C 5.973083 4.402291 3.774170 2.455046 2.421080 23 C 6.315439 5.195705 4.263966 1.438165 2.789796 24 C 5.539918 4.939352 3.765105 2.455003 2.421152 25 C 4.155710 3.758867 2.487236 3.722139 1.400447 26 C 3.861020 6.236320 5.758806 10.319626 6.777511 27 C 4.886747 7.252592 6.585449 10.596479 7.417815 28 C 6.136798 8.537804 7.935497 11.943767 8.799172 29 C 6.574812 8.974329 8.560629 12.967994 9.573813 30 C 5.854489 8.179331 7.946959 12.750339 9.092495 31 C 4.506585 6.813964 6.585661 11.490569 7.752114 32 H 6.802736 8.040471 7.144882 9.018619 7.253482 33 H 5.688123 7.593674 7.199274 11.311450 8.078104 34 H 2.489411 4.245068 3.229220 7.127263 3.829900 35 H 2.120821 4.259100 4.328715 9.803631 5.703620 36 H 3.488736 1.079879 2.209928 6.601507 2.936593 37 H 4.818099 2.734919 2.724663 4.588571 2.160816 38 H 6.861868 5.068437 4.649419 2.673551 3.405615 39 H 6.185303 5.879601 4.636444 2.673578 3.405810 40 H 3.776286 4.027380 2.685765 4.597588 2.150692 41 H 4.924945 7.180547 6.337307 9.863987 6.984293 42 H 7.639951 10.041073 9.638741 13.993081 10.647228 43 H 6.488287 8.720004 8.631023 13.624705 9.850632 44 H 3.342981 5.069707 4.941459 9.816873 6.063093 45 H 2.571639 3.923302 3.505797 8.053085 4.429491 46 H 2.756884 4.791208 4.174110 8.553880 5.068607 47 H 2.695086 4.494756 4.395851 9.426901 5.581220 48 H 3.437678 5.711758 5.399173 10.229301 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791596 2.429130 1.399063 0.000000 25 C 2.417264 2.791965 2.407347 1.386971 0.000000 26 C 8.038228 9.086635 9.048551 7.955450 6.740491 27 C 8.739110 9.657184 9.422709 8.216081 7.123702 28 C 10.121020 11.043074 10.790939 9.565967 8.494061 29 C 10.854796 11.875925 11.752525 10.585857 9.433816 30 C 10.305427 11.423942 11.461836 10.391317 9.153636 31 C 8.942466 10.082130 10.175688 9.154124 7.887149 32 H 8.053398 8.508913 8.218483 7.430990 6.914092 33 H 9.089864 10.064490 10.129306 9.234834 8.168241 34 H 5.155093 6.041640 5.872951 4.756800 3.573913 35 H 6.798188 8.069736 8.394608 7.545766 6.169702 36 H 2.924868 4.245399 5.261174 5.279964 4.283645 37 H 1.084666 2.135837 3.386942 3.876051 3.403817 38 H 2.149373 1.084013 2.156811 3.409613 3.875936 39 H 3.875709 3.409770 2.155852 1.084140 2.150515 40 H 3.397692 3.875735 3.392127 2.145329 1.083807 41 H 8.326834 9.130242 8.762096 7.500392 6.509268 42 H 11.934097 12.945628 12.796110 11.610070 10.478254 43 H 11.013390 12.183959 12.307557 11.286168 10.016470 44 H 7.009625 8.170411 8.489851 7.733019 6.498167 45 H 5.364742 6.456098 6.741682 6.029284 4.846794 46 H 6.425416 7.411078 7.280354 6.125261 4.893865 47 H 6.780607 7.934255 8.075915 7.110710 5.798456 48 H 7.825689 8.926528 8.915929 7.805347 6.523521 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403652 1.386389 0.000000 29 C 2.824486 2.432434 1.385473 0.000000 30 C 2.444372 2.791721 2.382235 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384758 32 H 5.533494 5.463538 6.245167 7.015528 7.070504 33 H 3.044803 3.539026 3.907059 3.884108 3.429578 34 H 3.199750 3.616806 5.002700 5.884059 5.638985 35 H 2.742966 4.022187 4.969727 5.021707 4.065966 36 H 7.287373 8.326580 9.605347 10.008492 9.167019 37 H 8.326531 9.166207 10.530173 11.147856 10.474770 38 H 10.060548 10.676108 12.062230 12.863686 12.365092 39 H 8.192095 8.270501 9.572260 10.686577 10.632317 40 H 5.931048 6.198456 7.549282 8.540975 8.353874 41 H 2.150781 1.082290 2.146935 3.405935 3.873853 42 H 3.907481 3.405916 2.145279 1.083292 2.165906 43 H 3.410213 3.874691 3.380782 2.166448 1.083593 44 H 2.746475 3.990467 4.917556 4.969197 4.035002 45 H 3.457249 4.471190 5.688346 6.113780 5.417543 46 H 3.347474 3.694248 4.800366 5.516667 5.290031 47 H 4.007629 4.731024 5.656756 5.990226 5.435541 48 H 2.667866 3.178203 3.938771 4.281106 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376455 0.000000 33 H 2.972035 4.165193 0.000000 34 H 4.434414 4.966295 4.925191 0.000000 35 H 2.796648 7.125226 4.720378 3.515220 0.000000 36 H 7.805747 8.861626 8.518120 5.285750 5.201914 37 H 9.093245 8.518294 9.254883 5.684095 6.805430 38 H 11.009673 9.277388 10.904748 7.065665 8.938830 39 H 9.467784 7.466461 9.520795 5.037393 8.088536 40 H 7.143674 6.520103 7.581388 2.783220 5.628339 41 H 3.371840 5.124911 4.127983 3.185730 4.516321 42 H 3.388286 7.773944 4.646123 6.937070 6.028469 43 H 2.134547 7.863780 3.942485 6.556778 4.534101 44 H 2.799676 5.165075 2.694386 3.631117 2.580063 45 H 4.099128 4.604429 3.798658 2.526060 3.094574 46 H 4.288517 7.319723 6.177158 2.624134 3.062930 47 H 4.442094 8.545823 6.759373 3.894061 2.514815 48 H 3.111746 7.776592 5.647120 3.725555 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709158 2.464197 0.000000 39 H 6.294374 4.960131 4.302278 0.000000 40 H 4.753649 4.298182 4.959723 2.479205 0.000000 41 H 8.257319 8.866610 10.172148 7.450090 5.536502 42 H 11.070703 12.230942 13.937730 11.671786 9.566088 43 H 9.655801 11.097025 13.091890 11.581424 9.261012 44 H 5.955740 7.009040 8.972988 8.261466 6.070522 45 H 4.829035 5.474498 7.277517 6.601086 4.538401 46 H 5.804403 6.861055 8.438300 6.353386 4.009220 47 H 5.388526 6.968926 8.867560 7.527461 5.132959 48 H 6.710714 8.105475 9.918241 8.070855 5.680679 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484782 5.966508 4.506697 0.000000 45 H 4.552395 7.169201 6.066701 1.778072 0.000000 46 H 3.522733 6.479680 6.126827 4.755437 4.377608 47 H 4.896004 6.910715 6.020192 4.915417 4.848545 48 H 3.518282 5.183660 4.622089 4.442304 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722493 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925726797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000016 0.000033 -0.000040 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 1018. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2422 2188. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000236 -0.000002943 -0.000001564 2 9 -0.000000549 -0.000001484 -0.000000199 3 9 0.000001622 0.000002795 0.000000440 4 8 0.000000793 0.000000191 0.000000124 5 7 -0.000001196 0.000001426 0.000000432 6 7 -0.000001684 0.000000479 0.000000623 7 7 -0.000002231 0.000001300 0.000001066 8 7 -0.000000159 -0.000000896 -0.000000190 9 7 0.000001040 0.000001445 -0.000000214 10 6 -0.000003374 0.000003325 0.000002632 11 6 -0.000003381 0.000001324 0.000002060 12 6 -0.000002280 -0.000001482 0.000000185 13 6 -0.000000829 0.000001431 -0.000000473 14 6 0.000000804 -0.000001411 -0.000000650 15 6 0.000002143 -0.000000313 -0.000000415 16 6 0.000000847 -0.000001729 -0.000000922 17 6 0.000000185 -0.000002680 -0.000001145 18 6 0.000000759 -0.000001709 -0.000000410 19 6 0.000001732 0.000000355 0.000000916 20 6 0.000001012 -0.000001032 -0.000000728 21 6 0.000000211 -0.000001462 -0.000001234 22 6 0.000000826 -0.000001154 -0.000000622 23 6 0.000000624 0.000000418 -0.000000652 24 6 0.000001358 0.000000674 0.000000556 25 6 0.000000355 0.000000606 -0.000000176 26 6 -0.000000353 0.000000266 0.000000296 27 6 0.000000988 0.000001421 0.000000117 28 6 -0.000000526 0.000001958 0.000001855 29 6 0.000000559 0.000001165 -0.000000220 30 6 -0.000000215 0.000000022 0.000000263 31 6 -0.000000940 -0.000000211 0.000000807 32 1 -0.000002774 0.000003024 0.000001866 33 1 -0.000002440 0.000000776 0.000000881 34 1 0.000000447 0.000000578 0.000000139 35 1 0.000000000 -0.000001446 -0.000000904 36 1 0.000000108 -0.000003224 -0.000001412 37 1 -0.000000336 -0.000002287 -0.000000903 38 1 0.000000152 -0.000001363 -0.000000532 39 1 0.000001787 0.000001629 0.000000203 40 1 0.000001497 0.000000644 -0.000000218 41 1 0.000000826 0.000002112 0.000000458 42 1 0.000000011 0.000001500 0.000000696 43 1 -0.000000829 -0.000000458 0.000000008 44 1 -0.000001975 -0.000000614 -0.000000265 45 1 -0.000001180 -0.000000392 0.000000299 46 1 0.000002252 -0.000000219 -0.000000779 47 1 0.000002107 -0.000001728 -0.000001316 48 1 0.000001970 -0.000000628 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000859 RMS 0.000000237 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 21 36 39 44 50 57 65 73 75 107 116 DE= 5.23D-11 DEPred=-1.04D-10 R=-5.02D-01 Trust test=-5.02D-01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00179 0.00241 0.00378 0.00406 0.00529 Eigenvalues --- 0.00716 0.01005 0.01091 0.01314 0.01616 Eigenvalues --- 0.01739 0.01823 0.01902 0.02080 0.02098 Eigenvalues --- 0.02150 0.02152 0.02178 0.02186 0.02201 Eigenvalues --- 0.02203 0.02212 0.02229 0.02234 0.02251 Eigenvalues --- 0.02259 0.02270 0.02277 0.02306 0.02422 Eigenvalues --- 0.02497 0.02870 0.03093 0.03711 0.04487 Eigenvalues --- 0.04628 0.04866 0.05173 0.05470 0.05563 Eigenvalues --- 0.05671 0.05857 0.06527 0.06886 0.07209 Eigenvalues --- 0.07736 0.07943 0.08809 0.09397 0.12762 Eigenvalues --- 0.14295 0.14745 0.15537 0.15929 0.15973 Eigenvalues --- 0.15988 0.15994 0.16000 0.16003 0.16009 Eigenvalues --- 0.16011 0.16040 0.16219 0.17309 0.17848 Eigenvalues --- 0.19107 0.20052 0.21591 0.21985 0.22030 Eigenvalues --- 0.22849 0.22984 0.23065 0.23364 0.23895 Eigenvalues --- 0.24343 0.24534 0.24641 0.24816 0.25019 Eigenvalues --- 0.25044 0.25313 0.25603 0.25800 0.27534 Eigenvalues --- 0.27627 0.29378 0.30400 0.30809 0.31183 Eigenvalues --- 0.33469 0.33947 0.34287 0.34570 0.34610 Eigenvalues --- 0.34657 0.34792 0.34987 0.35377 0.35465 Eigenvalues --- 0.35493 0.35516 0.35546 0.35598 0.35621 Eigenvalues --- 0.35807 0.35951 0.36151 0.36461 0.37163 Eigenvalues --- 0.38792 0.39968 0.40403 0.42540 0.42716 Eigenvalues --- 0.43406 0.43638 0.45552 0.45859 0.45991 Eigenvalues --- 0.46846 0.46990 0.47153 0.47484 0.48063 Eigenvalues --- 0.48481 0.49819 0.50108 0.51685 0.52415 Eigenvalues --- 0.52903 0.53677 0.54414 0.56359 0.60091 Eigenvalues --- 0.64729 0.68099 1.30154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.55998420D-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: 0.58858 0.41142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 -0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 -0.00000 -0.00000 2.13705 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 -0.00000 0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08636 0.00000 0.00000 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2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 -0.00001 0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11259 -0.00000 -0.00000 -0.00000 -0.00001 -3.11259 D5 1.23696 0.00000 -0.00001 -0.00000 -0.00001 1.23695 D6 -0.88285 -0.00000 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0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.965250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947498 6.664928 2 9 0 -2.011510 10.803127 2.889728 3 9 0 2.350447 9.529475 -0.057381 4 8 0 1.107030 8.410689 4.442223 5 7 0 1.134155 11.170712 5.057503 6 7 0 2.182707 10.901445 5.860909 7 7 0 2.701715 12.555631 4.412703 8 7 0 -0.483062 7.355942 6.490667 9 7 0 3.712678 4.224953 12.039356 10 6 0 3.095470 11.756062 5.439309 11 6 0 1.462192 12.153000 4.199061 12 6 0 -0.086756 10.392947 5.137922 13 6 0 -0.044991 9.172813 4.182699 14 6 0 -1.330238 8.307950 4.366114 15 6 0 -1.303558 7.079365 3.446964 16 6 0 -1.463246 7.860838 5.798746 17 6 0 -2.194696 7.255966 8.035829 18 6 0 -0.875997 7.013153 7.769672 19 6 0 2.938073 4.698256 11.320492 20 6 0 0.107475 6.424445 8.696819 21 6 0 -0.142976 6.372048 10.074302 22 6 0 0.779616 5.803844 10.938406 23 6 0 1.975763 5.285745 10.427667 24 6 0 2.242385 5.340189 9.055324 25 6 0 1.310159 5.907482 8.199274 26 6 0 0.061083 9.664470 2.744108 27 6 0 1.175300 9.353179 1.965820 28 6 0 1.265849 9.842498 0.671819 29 6 0 0.286646 10.641013 0.103425 30 6 0 -0.829848 10.957608 0.870880 31 6 0 -0.920229 10.467496 2.162847 32 1 0 4.075894 11.808843 5.890945 33 1 0 0.774535 12.537139 3.457954 34 1 0 0.973780 7.975265 5.303790 35 1 0 -2.195497 8.928233 4.118758 36 1 0 -2.751209 7.051471 8.938388 37 1 0 -1.057055 6.792635 10.479354 38 1 0 0.584424 5.766414 12.004044 39 1 0 3.171362 4.937401 8.667868 40 1 0 1.505787 5.947144 7.134006 41 1 0 1.965618 8.736377 2.373625 42 1 0 0.400012 11.002641 -0.911413 43 1 0 -1.629126 11.578414 0.483675 44 1 0 -0.935031 11.038164 4.903696 45 1 0 -0.171307 10.052921 6.171594 46 1 0 -0.415625 6.478938 3.655562 47 1 0 -2.191420 6.465177 3.611193 48 1 0 -1.283095 7.385996 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828268 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660524 4.226026 4.800438 0.000000 5 N 5.455271 3.837913 5.507727 2.827902 0.000000 6 N 5.987573 5.140918 6.077548 3.061637 1.348120 7 N 7.641788 5.254066 5.409497 4.441221 2.188838 8 N 2.555509 5.214020 7.458549 2.799466 4.384270 9 N 9.343828 12.639399 13.278730 9.056832 10.180305 10 C 7.260366 5.787028 5.977152 4.017411 2.082106 11 C 6.584032 3.950078 5.078305 3.766983 1.345147 12 C 4.072470 2.987859 5.803164 2.416293 1.449831 13 C 4.022176 2.863022 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723284 3.831202 5.624520 2.928122 5.027464 16 C 1.734123 4.173733 7.184902 2.957839 4.272142 17 C 1.716959 6.252860 9.556527 5.014856 5.939436 18 C 2.539534 6.282288 8.832019 4.117938 5.355545 19 C 8.188715 11.525867 12.375054 8.027793 9.185414 20 C 3.984517 7.575307 9.555530 4.800611 6.068422 21 C 4.696666 8.645461 10.901262 6.118733 7.058790 22 C 6.071687 9.877471 11.715595 7.007370 7.969566 23 C 6.755366 10.156790 11.317502 6.807753 8.011229 24 C 6.293534 9.271132 10.030114 5.656651 7.155819 25 C 4.977566 7.949346 9.075978 4.519152 6.132152 26 C 5.240818 2.369259 3.620463 2.355752 2.961764 27 C 6.417434 3.621010 2.346358 2.650570 3.586589 28 C 7.575746 4.072224 1.343901 4.036242 4.584291 29 C 7.801849 3.615423 2.349607 4.946974 5.053884 30 C 6.868937 2.344342 3.607701 4.795080 4.629313 31 C 5.549075 1.353477 4.062833 3.679102 3.618569 32 H 8.065712 6.861141 6.599642 4.739241 3.123406 33 H 6.731939 3.330424 4.887445 4.255224 2.134246 34 H 4.165581 4.768276 5.749168 0.974498 3.208934 35 H 2.834423 2.249354 6.202196 3.358447 4.122685 36 H 2.452827 7.156002 10.634437 6.078567 6.864799 37 H 4.417732 8.636982 11.407197 6.614250 7.305164 38 H 6.771103 10.732107 12.757642 8.027854 8.818337 39 H 7.120633 9.729121 9.893988 5.846475 7.485927 40 H 4.918528 7.346145 8.078527 3.670662 5.633439 41 H 6.582502 4.511691 2.585902 2.263259 3.717595 42 H 8.834307 4.505986 2.589167 5.989950 6.016242 43 H 7.291829 2.556634 4.508647 5.761175 5.359277 44 H 4.094753 2.295673 6.138631 3.359553 2.079124 45 H 3.531287 3.836639 6.740428 2.705882 2.048143 46 H 4.207411 4.672469 5.544626 2.582436 5.136146 47 H 3.481088 4.401215 6.593703 3.918597 5.940818 48 H 4.619247 3.528228 4.881588 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480348 6.441856 0.000000 9 N 9.224401 11.339669 7.628583 0.000000 10 C 1.319565 1.359512 5.768215 10.032905 0.000000 11 C 2.201651 1.320671 5.661028 11.374921 2.088868 12 C 2.435517 3.602599 3.348191 10.005481 3.474979 13 C 3.281341 4.363572 2.969789 10.016410 4.256142 14 C 4.615346 5.856758 2.477449 10.048906 5.712103 15 C 5.708719 6.853054 3.164465 10.350821 6.722527 16 C 4.747856 6.427216 1.301705 8.885667 6.006984 17 C 6.097659 8.073929 2.308075 7.753214 7.414757 18 C 5.302628 7.401914 1.381215 6.860044 6.610471 19 C 8.298023 10.464787 6.488040 1.157927 9.188347 20 C 5.691442 7.916766 2.466481 5.385889 6.925722 21 C 6.608852 8.853399 3.731775 4.830892 7.807580 22 C 7.330428 9.584670 4.877063 3.508253 8.428057 23 C 7.241146 9.463511 5.082470 2.596092 8.246361 24 C 6.413690 8.592295 4.250740 3.508555 7.413957 25 C 5.582917 7.776402 2.869323 4.832105 6.708996 26 C 3.968103 4.256285 4.434196 11.372076 4.565782 27 C 4.310883 4.309626 5.216643 11.585038 4.639614 28 C 5.374817 4.839113 6.565108 12.913741 5.453274 29 C 6.067247 5.297942 7.223642 13.977481 6.132249 30 C 5.829154 5.250726 6.683881 13.809346 6.075870 31 C 4.846874 4.747698 5.348169 12.568954 5.340547 32 H 2.099626 2.152036 6.400943 9.769866 1.080737 33 H 3.229959 2.150793 6.133816 12.303072 3.150014 34 H 3.214719 4.975897 1.978542 8.181335 4.337552 35 H 5.108554 6.101402 3.321217 10.943640 6.142865 36 H 6.974002 8.972847 3.350900 7.706299 8.280120 37 H 6.979141 9.173044 4.068956 5.637104 8.202507 38 H 8.164629 10.402157 5.836390 3.487595 9.234554 39 H 6.665304 8.738674 4.893297 3.488200 7.544766 40 H 5.159855 7.246230 2.520737 5.647899 6.256407 41 H 4.110449 4.391626 4.985145 10.808863 4.448986 42 H 7.003755 6.004650 8.298736 14.987769 6.940086 43 H 6.625934 5.928608 7.431466 14.701769 6.849209 44 H 3.264236 3.971108 4.035036 10.905902 4.128825 45 H 2.521488 4.196608 2.733623 9.136804 3.756164 46 H 5.583319 6.871482 2.968418 9.613082 6.584647 47 H 6.623797 7.853587 3.464581 10.531425 7.699784 48 H 6.029629 6.830789 4.169461 11.308866 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956855 2.518796 1.506663 2.483360 17 C 7.216270 4.762554 4.810628 3.914175 4.677927 18 C 6.680899 4.355688 4.268615 3.669746 4.344306 19 C 10.414711 8.933268 8.936914 8.922541 9.254920 20 C 7.408200 5.334088 5.287160 4.936560 5.475483 21 C 8.397287 6.366996 6.524176 6.143348 6.765269 22 C 9.284205 7.446884 7.594044 7.342823 7.879611 23 C 9.285390 7.636681 7.628393 7.536962 7.918411 24 C 8.402761 6.804507 6.607842 6.599995 6.859457 25 C 7.418309 5.607374 5.350859 5.237085 5.548808 26 C 3.205118 2.506568 1.523982 2.531170 3.006496 27 C 3.592864 3.568772 2.536965 3.623760 3.675425 28 C 4.221186 4.698788 3.806975 4.768891 4.683822 29 C 4.521311 5.054416 4.348111 5.121330 5.137445 30 C 4.214167 4.367914 3.843129 4.414492 4.679891 31 C 3.558514 3.090519 2.553830 3.112256 3.643533 32 H 3.132467 4.460881 5.181550 6.618733 7.568323 33 H 1.081515 2.856864 3.537735 4.810495 5.840024 34 H 4.348844 2.645267 1.931026 2.509665 3.071922 35 H 4.876911 2.762402 2.165313 1.092981 2.159902 36 H 8.138769 5.719118 5.868584 4.950109 5.679103 37 H 8.632624 6.514186 6.807157 6.304166 7.042548 38 H 10.123079 8.306559 8.554131 8.274256 8.860696 39 H 8.657734 7.269033 6.957038 7.080261 7.202135 40 H 6.865017 5.126960 4.638973 4.612773 4.771648 41 H 3.906273 3.820707 2.739666 3.875078 3.819064 42 H 5.344951 6.099436 5.431047 6.173120 6.106528 43 H 4.867288 5.044427 4.688195 5.085135 5.397084 44 H 2.736064 1.091209 2.188959 2.810561 4.234380 45 H 3.312030 1.091442 2.178589 2.765466 4.188989 46 H 6.001381 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939358 3.765106 2.455004 2.421152 25 C 4.155708 3.758873 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758809 10.319627 6.777513 27 C 4.886750 7.252598 6.585456 10.596488 7.417822 28 C 6.136800 8.537808 7.935503 11.943777 8.799179 29 C 6.574814 8.974332 8.560633 12.968000 9.573817 30 C 5.854489 8.179331 7.946961 12.750338 9.092496 31 C 4.506584 6.813964 6.585661 11.490565 7.752112 32 H 6.802743 8.040491 7.144892 9.018596 7.253484 33 H 5.688125 7.593685 7.199276 11.311431 8.078101 34 H 2.489412 4.245075 3.229227 7.127267 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601513 2.936595 37 H 4.818106 2.734907 2.724663 4.588571 2.160815 38 H 6.861872 5.068432 4.649419 2.673550 3.405616 39 H 6.185300 5.879608 4.636445 2.673579 3.405810 40 H 3.776282 4.027390 2.685767 4.597589 2.150692 41 H 4.924950 7.180555 6.337318 9.864001 6.984305 42 H 7.639953 10.041076 9.638746 13.993088 10.647233 43 H 6.488286 8.720003 8.631023 13.624701 9.850630 44 H 3.342982 5.069718 4.941459 9.816855 6.063086 45 H 2.571643 3.923318 3.505799 8.053063 4.429483 46 H 2.756881 4.791201 4.174114 8.553904 5.068617 47 H 2.695087 4.494748 4.395857 9.426929 5.581234 48 H 3.437677 5.711753 5.399176 10.229319 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038248 9.086652 9.048553 7.955434 6.740473 27 C 8.739135 9.657207 9.422718 8.216071 7.123690 28 C 10.121043 11.043096 10.790948 9.565960 8.494051 29 C 10.854816 11.875944 11.752531 10.585847 9.433804 30 C 10.305442 11.423955 11.461835 10.391302 9.153620 31 C 8.942480 10.082141 10.175685 9.154106 7.887129 32 H 8.053451 8.508955 8.218467 7.430918 6.914024 33 H 9.089897 10.064514 10.129292 9.234783 8.168191 34 H 5.155117 6.041661 5.872955 4.756784 3.573892 35 H 6.798193 8.069740 8.394609 7.545763 6.169697 36 H 2.924858 4.245394 5.261179 5.279975 4.283656 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326863 9.130270 8.762109 7.500387 6.509259 42 H 11.934117 12.945647 12.796117 11.610062 10.478245 43 H 11.013402 12.183969 12.307554 11.286152 10.016453 44 H 7.009648 8.170425 8.489836 7.732976 6.498124 45 H 5.364770 6.456114 6.741664 6.029233 4.846740 46 H 6.425418 7.411084 7.280374 6.125292 4.893895 47 H 6.780603 7.934259 8.075939 7.110752 5.798497 48 H 7.825691 8.926534 8.915944 7.805369 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533500 5.463546 6.245170 7.015527 7.070499 33 H 3.044802 3.539022 3.907048 3.884095 3.429565 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022187 4.969727 5.021708 4.065965 36 H 7.287376 8.326586 9.605350 10.008494 9.167018 37 H 8.326565 9.166245 10.530209 11.147890 10.474798 38 H 10.060573 10.676140 12.062261 12.863714 12.365113 39 H 8.192066 8.270478 9.572239 10.686555 10.632290 40 H 5.931011 6.198423 7.549253 8.540948 8.353843 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746470 3.990462 4.917547 4.969187 4.034992 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347478 3.694256 4.800377 5.516678 5.290040 47 H 4.007628 4.731027 5.656760 5.990230 5.435543 48 H 2.667864 3.178203 3.938775 4.281113 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376454 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966305 4.925191 0.000000 35 H 2.796646 7.125230 4.720376 3.515219 0.000000 36 H 7.805746 8.861649 8.518132 5.285758 5.201911 37 H 9.093273 8.518392 9.254950 5.684133 6.805440 38 H 11.009692 9.277462 10.904793 7.065694 8.938836 39 H 9.467754 7.466337 9.520714 5.037361 8.088530 40 H 7.143638 6.519983 7.581301 2.783163 5.628332 41 H 3.371841 5.124925 4.127982 3.185734 4.516323 42 H 3.388286 7.773940 4.646108 6.937071 6.028470 43 H 2.134547 7.863773 3.942471 6.556776 4.534100 44 H 2.799667 5.165072 2.694385 3.631114 2.580060 45 H 4.099123 4.604427 3.798658 2.526057 3.094576 46 H 4.288522 7.319738 6.177162 2.624137 3.062930 47 H 4.442094 8.545833 6.759371 3.894065 2.514813 48 H 3.111749 7.776598 5.647118 3.725553 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304719 0.000000 38 H 4.709147 2.464196 0.000000 39 H 6.294388 4.960129 4.302276 0.000000 40 H 4.753666 4.298181 4.959722 2.479204 0.000000 41 H 8.257328 8.866652 10.172185 7.450069 5.536470 42 H 11.070705 12.230975 13.937758 11.671766 9.566063 43 H 9.655799 11.097051 13.091908 11.581397 9.260982 44 H 5.955751 7.009092 8.973018 8.261402 6.070450 45 H 4.829052 5.474560 7.277551 6.601012 4.538313 46 H 5.804394 6.861048 8.438302 6.353426 4.009265 47 H 5.388516 6.968906 8.867555 7.527516 5.133022 48 H 6.710708 8.105472 9.918244 8.070882 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484779 5.966497 4.506686 0.000000 45 H 4.552395 7.169195 6.066695 1.778073 0.000000 46 H 3.522742 6.479692 6.126835 4.755435 4.377609 47 H 4.896008 6.910721 6.020194 4.915414 4.848548 48 H 3.518280 5.183668 4.622096 4.442300 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927457216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000018 -0.000012 0.000017 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 2549. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000072 -0.000002962 -0.000001252 2 9 -0.000001076 -0.000001294 -0.000000182 3 9 0.000001033 0.000002893 0.000000925 4 8 0.000000406 0.000000799 0.000000248 5 7 -0.000001975 0.000000671 0.000000882 6 7 -0.000002096 0.000001317 0.000001016 7 7 -0.000002783 0.000002037 0.000001573 8 7 0.000000558 -0.000000952 -0.000000449 9 7 0.000001299 0.000001207 0.000000184 10 6 -0.000002709 0.000002432 0.000001825 11 6 -0.000002548 0.000001267 0.000001345 12 6 -0.000001491 -0.000000301 0.000000317 13 6 0.000000049 0.000000069 0.000000004 14 6 0.000000504 -0.000001203 -0.000000643 15 6 0.000001920 -0.000000853 -0.000000862 16 6 0.000000451 -0.000001515 -0.000000763 17 6 0.000000230 -0.000002649 -0.000001156 18 6 0.000000383 -0.000001477 -0.000000773 19 6 0.000000971 0.000000903 -0.000000184 20 6 0.000000650 -0.000000922 -0.000000609 21 6 0.000000257 -0.000001445 -0.000000586 22 6 0.000000639 -0.000000976 -0.000000544 23 6 0.000000941 0.000000195 -0.000000126 24 6 0.000001344 0.000000671 0.000000146 25 6 0.000001196 0.000000132 -0.000000240 26 6 -0.000000162 0.000000421 0.000000289 27 6 0.000000562 0.000001475 0.000000460 28 6 0.000000518 0.000001890 0.000000544 29 6 0.000000018 0.000001190 0.000000509 30 6 -0.000000407 0.000000073 0.000000149 31 6 -0.000000326 -0.000000272 -0.000000115 32 1 -0.000002807 0.000002944 0.000001990 33 1 -0.000002608 0.000000789 0.000001022 34 1 0.000000504 0.000000596 0.000000064 35 1 0.000000087 -0.000001706 -0.000000766 36 1 0.000000034 -0.000003285 -0.000001375 37 1 -0.000000294 -0.000002217 -0.000000879 38 1 0.000000062 -0.000001246 -0.000000605 39 1 0.000001762 0.000001557 0.000000130 40 1 0.000001489 0.000000549 -0.000000217 41 1 0.000000884 0.000002026 0.000000597 42 1 0.000000117 0.000001493 0.000000609 43 1 -0.000000786 -0.000000487 0.000000042 44 1 -0.000001853 -0.000000864 0.000000091 45 1 -0.000001459 -0.000000559 0.000000175 46 1 0.000002242 -0.000000185 -0.000000719 47 1 0.000002255 -0.000001635 -0.000001307 48 1 0.000001945 -0.000000594 -0.000000784 ------------------------------------------------------------------- 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 0.000000259 RMS 0.000000061 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 75 107 117 DE= -3.09D-11 DEPred=-7.97D-11 R= 3.88D-01 Trust test= 3.88D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00105 0.00232 0.00271 0.00407 0.00558 Eigenvalues --- 0.00717 0.01004 0.01078 0.01278 0.01619 Eigenvalues --- 0.01744 0.01824 0.01908 0.02087 0.02099 Eigenvalues --- 0.02148 0.02152 0.02179 0.02186 0.02201 Eigenvalues --- 0.02202 0.02212 0.02228 0.02234 0.02251 Eigenvalues --- 0.02262 0.02269 0.02277 0.02296 0.02424 Eigenvalues --- 0.02497 0.02882 0.03098 0.03727 0.04496 Eigenvalues --- 0.04676 0.04848 0.05177 0.05435 0.05568 Eigenvalues --- 0.05669 0.05814 0.06526 0.06906 0.07192 Eigenvalues --- 0.07709 0.08781 0.09095 0.09855 0.12875 Eigenvalues --- 0.14214 0.14753 0.15580 0.15939 0.15973 Eigenvalues --- 0.15986 0.15994 0.15999 0.16003 0.16009 Eigenvalues --- 0.16012 0.16055 0.16216 0.17455 0.17833 Eigenvalues --- 0.19157 0.20144 0.21514 0.21971 0.22071 Eigenvalues --- 0.22871 0.22951 0.23088 0.23274 0.23906 Eigenvalues --- 0.24347 0.24530 0.24645 0.24844 0.25030 Eigenvalues --- 0.25045 0.25302 0.25621 0.25804 0.27635 Eigenvalues --- 0.27742 0.29397 0.30392 0.30805 0.31212 Eigenvalues --- 0.33469 0.33952 0.34223 0.34567 0.34612 Eigenvalues --- 0.34680 0.34791 0.35009 0.35380 0.35483 Eigenvalues --- 0.35494 0.35520 0.35547 0.35589 0.35673 Eigenvalues --- 0.35817 0.35960 0.36156 0.36521 0.37669 Eigenvalues --- 0.38763 0.40157 0.40339 0.42532 0.42636 Eigenvalues --- 0.43303 0.43594 0.45679 0.45859 0.46004 Eigenvalues --- 0.46772 0.46990 0.47139 0.47564 0.48084 Eigenvalues --- 0.48626 0.49948 0.50253 0.52256 0.52854 Eigenvalues --- 0.53307 0.53681 0.54976 0.56364 0.60084 Eigenvalues --- 0.64561 0.67876 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.44665871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63066 0.36934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 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=-1.872523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947504 6.664930 2 9 0 -2.011513 10.803121 2.889723 3 9 0 2.350455 9.529481 -0.057375 4 8 0 1.107032 8.410694 4.442227 5 7 0 1.134147 11.170717 5.057505 6 7 0 2.182698 10.901454 5.860914 7 7 0 2.701707 12.555637 4.412705 8 7 0 -0.483061 7.355938 6.490665 9 7 0 3.712676 4.224942 12.039352 10 6 0 3.095461 11.756070 5.439314 11 6 0 1.462186 12.153003 4.199061 12 6 0 -0.086763 10.392950 5.137921 13 6 0 -0.044992 9.172814 4.182699 14 6 0 -1.330237 8.307948 4.366113 15 6 0 -1.303550 7.079362 3.446964 16 6 0 -1.463245 7.860837 5.798745 17 6 0 -2.194692 7.255973 8.035831 18 6 0 -0.875995 7.013154 7.769671 19 6 0 2.938072 4.698246 11.320488 20 6 0 0.107476 6.424443 8.696818 21 6 0 -0.142964 6.372068 10.074304 22 6 0 0.779628 5.803862 10.938407 23 6 0 1.975762 5.285738 10.427664 24 6 0 2.242373 5.340161 9.055319 25 6 0 1.310148 5.907457 8.199269 26 6 0 0.061084 9.664470 2.744109 27 6 0 1.175304 9.353183 1.965823 28 6 0 1.265854 9.842502 0.671822 29 6 0 0.286650 10.641013 0.103425 30 6 0 -0.829847 10.957604 0.870877 31 6 0 -0.920229 10.467493 2.162844 32 1 0 4.075883 11.808855 5.890953 33 1 0 0.774530 12.537139 3.457951 34 1 0 0.973781 7.975269 5.303793 35 1 0 -2.195496 8.928228 4.118755 36 1 0 -2.751204 7.051480 8.938391 37 1 0 -1.057033 6.792674 10.479358 38 1 0 0.584444 5.766448 12.004047 39 1 0 3.171341 4.937354 8.667859 40 1 0 1.505767 5.947102 7.133999 41 1 0 1.965623 8.736385 2.373630 42 1 0 0.400016 11.002640 -0.911413 43 1 0 -1.629127 11.578407 0.483670 44 1 0 -0.935038 11.038165 4.903693 45 1 0 -0.171315 10.052924 6.171594 46 1 0 -0.415616 6.478938 3.655564 47 1 0 -2.191411 6.465172 3.611192 48 1 0 -1.283086 7.385993 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828265 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660521 4.226026 4.800437 0.000000 5 N 5.455262 3.837915 5.507727 2.827901 0.000000 6 N 5.987562 5.140919 6.077549 3.061636 1.348120 7 N 7.641779 5.254068 5.409493 4.441217 2.188839 8 N 2.555509 5.214022 7.458548 2.799466 4.384273 9 N 9.343827 12.639403 13.278727 9.056833 10.180313 10 C 7.260356 5.787029 5.977150 4.017409 2.082106 11 C 6.584024 3.950080 5.078301 3.766980 1.345147 12 C 4.072462 2.987859 5.803164 2.416293 1.449831 13 C 4.022173 2.863022 4.882992 1.405468 2.479368 14 C 2.842628 2.978214 5.882761 2.440620 3.840138 15 C 3.723290 3.831202 5.624520 2.928122 5.027464 16 C 1.734122 4.173733 7.184902 2.957838 4.272141 17 C 1.716959 6.252859 9.556526 5.014853 5.939429 18 C 2.539534 6.282289 8.832018 4.117937 5.355544 19 C 8.188715 11.525870 12.375051 8.027793 9.185421 20 C 3.984517 7.575309 9.555528 4.800610 6.068424 21 C 4.696667 8.645457 10.901253 6.118724 7.058776 22 C 6.071688 9.877469 11.715587 7.007363 7.969556 23 C 6.755366 10.156793 11.317499 6.807753 8.011236 24 C 6.293533 9.271141 10.030118 5.656659 7.155841 25 C 4.977565 7.949355 9.075983 4.519162 6.132174 26 C 5.240816 2.369259 3.620463 2.355752 2.961764 27 C 6.417433 3.621010 2.346358 2.650569 3.586589 28 C 7.575746 4.072224 1.343901 4.036242 4.584291 29 C 7.801848 3.615423 2.349607 4.946973 5.053884 30 C 6.868935 2.344342 3.607701 4.795079 4.629314 31 C 5.549072 1.353477 4.062833 3.679102 3.618570 32 H 8.065701 6.861142 6.599641 4.739238 3.123406 33 H 6.731932 3.330426 4.887439 4.255220 2.134246 34 H 4.165579 4.768277 5.749167 0.974498 3.208935 35 H 2.834422 2.249354 6.202197 3.358447 4.122685 36 H 2.452827 7.156000 10.634436 6.078564 6.864790 37 H 4.417734 8.636972 11.407183 6.614236 7.305137 38 H 6.771104 10.732101 12.757630 8.027844 8.818319 39 H 7.120632 9.729135 9.893998 5.846489 7.485962 40 H 4.918526 7.346160 8.078540 3.670683 5.633478 41 H 6.582501 4.511692 2.585901 2.263259 3.717594 42 H 8.834307 4.505986 2.589167 5.989950 6.016243 43 H 7.291828 2.556634 4.508647 5.761175 5.359278 44 H 4.094745 2.295674 6.138630 3.359553 2.079124 45 H 3.531276 3.836639 6.740428 2.705882 2.048142 46 H 4.207416 4.672468 5.544626 2.582437 5.136146 47 H 3.481097 4.401214 6.593704 3.918597 5.940818 48 H 4.619252 3.528227 4.881589 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480350 6.441858 0.000000 9 N 9.224410 11.339677 7.628582 0.000000 10 C 1.319565 1.359512 5.768217 10.032913 0.000000 11 C 2.201651 1.320671 5.661031 11.374929 2.088868 12 C 2.435517 3.602599 3.348195 10.005488 3.474979 13 C 3.281341 4.363570 2.969790 10.016411 4.256141 14 C 4.615345 5.856757 2.477449 10.048905 5.712102 15 C 5.708718 6.853052 3.164462 10.350815 6.722526 16 C 4.747854 6.427214 1.301705 8.885666 6.006982 17 C 6.097650 8.073921 2.308075 7.753214 7.414748 18 C 5.302625 7.401911 1.381215 6.860044 6.610468 19 C 8.298031 10.464794 6.488040 1.157927 9.188354 20 C 5.691443 7.916767 2.466481 5.385889 6.925723 21 C 6.608835 8.853383 3.731774 4.830892 7.807561 22 C 7.330415 9.584657 4.877062 3.508253 8.428042 23 C 7.241152 9.463517 5.082470 2.596092 8.246366 24 C 6.413717 8.592319 4.250741 3.508555 7.413983 25 C 5.582943 7.776426 2.869324 4.832105 6.709022 26 C 3.968104 4.256283 4.434197 11.372077 4.565782 27 C 4.310884 4.309622 5.216642 11.585037 4.639613 28 C 5.374818 4.839110 6.565108 12.913739 5.453274 29 C 6.067249 5.297941 7.223642 13.977481 6.132250 30 C 5.829155 5.250727 6.683882 13.809348 6.075871 31 C 4.846875 4.747698 5.348171 12.568956 5.340548 32 H 2.099626 2.152036 6.400944 9.769875 1.080737 33 H 3.229959 2.150793 6.133819 12.303079 3.150014 34 H 3.214720 4.975895 1.978542 8.181336 4.337551 35 H 5.108553 6.101402 3.321218 10.943640 6.142865 36 H 6.973991 8.972838 3.350900 7.706298 8.280109 37 H 6.979108 9.173012 4.068953 5.637105 8.202472 38 H 8.164606 10.402133 5.836388 3.487595 9.234528 39 H 6.665346 8.738714 4.893299 3.488200 7.544809 40 H 5.159901 7.246271 2.520741 5.647899 6.256452 41 H 4.110450 4.391621 4.985144 10.808861 4.448983 42 H 7.003757 6.004649 8.298736 14.987768 6.940087 43 H 6.625936 5.928610 7.431467 14.701772 6.849211 44 H 3.264236 3.971109 4.035041 10.905910 4.128825 45 H 2.521488 4.196608 2.733628 9.136813 3.756164 46 H 5.583319 6.871480 2.968413 9.613074 6.584645 47 H 6.623797 7.853585 3.464577 10.531418 7.699783 48 H 6.029629 6.830787 4.169459 11.308860 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754995 2.547381 1.559965 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435055 2.956854 2.518796 1.506663 2.483360 17 C 7.216264 4.762549 4.810625 3.914175 4.677930 18 C 6.680898 4.355688 4.268614 3.669746 4.344305 19 C 10.414718 8.933275 8.936915 8.922540 9.254915 20 C 7.408202 5.334091 5.287160 4.936559 5.475481 21 C 8.397273 6.366987 6.524170 6.143346 6.765269 22 C 9.284194 7.446878 7.594039 7.342821 7.879610 23 C 9.285396 7.636687 7.628394 7.536961 7.918406 24 C 8.402782 6.804524 6.607851 6.599996 6.859449 25 C 7.418330 5.607393 5.350869 5.237086 5.548800 26 C 3.205116 2.506568 1.523982 2.531171 3.006496 27 C 3.592860 3.568772 2.536965 3.623760 3.675426 28 C 4.221183 4.698788 3.806975 4.768892 4.683822 29 C 4.521309 5.054416 4.348111 5.121330 5.137445 30 C 4.214167 4.367915 3.843129 4.414492 4.679891 31 C 3.558514 3.090519 2.553830 3.112256 3.643533 32 H 3.132467 4.460881 5.181549 6.618732 7.568321 33 H 1.081515 2.856864 3.537733 4.810494 5.840022 34 H 4.348843 2.645269 1.931027 2.509665 3.071921 35 H 4.876911 2.762402 2.165313 1.092981 2.159902 36 H 8.138761 5.719112 5.868581 4.950110 5.679106 37 H 8.632596 6.514166 6.807144 6.304162 7.042552 38 H 10.123059 8.306547 8.554122 8.274253 8.860697 39 H 8.657768 7.269059 6.957052 7.080263 7.202125 40 H 6.865054 5.126991 4.638992 4.612776 4.771636 41 H 3.906268 3.820706 2.739666 3.875078 3.819065 42 H 5.344950 6.099436 5.431047 6.173120 6.106528 43 H 4.867289 5.044428 4.688195 5.085135 5.397084 44 H 2.736065 1.091209 2.188960 2.810562 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001379 4.198216 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227962 0.000000 21 C 4.715929 3.024277 2.501931 3.721214 1.401046 22 C 5.973086 4.402290 3.774170 2.455046 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939356 3.765106 2.455003 2.421152 25 C 4.155709 3.758871 2.487236 3.722141 1.400446 26 C 3.861020 6.236322 5.758809 10.319628 6.777513 27 C 4.886750 7.252596 6.585455 10.596487 7.417821 28 C 6.136800 8.537807 7.935502 11.943775 8.799178 29 C 6.574814 8.974331 8.560633 12.967999 9.573817 30 C 5.854489 8.179330 7.946960 12.750339 9.092496 31 C 4.506584 6.813963 6.585661 11.490567 7.752113 32 H 6.802741 8.040482 7.144888 9.018603 7.253483 33 H 5.688124 7.593680 7.199276 11.311438 8.078103 34 H 2.489411 4.245073 3.229225 7.127267 3.829905 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601512 2.936595 37 H 4.818103 2.734911 2.724663 4.588571 2.160815 38 H 6.861871 5.068434 4.649419 2.673550 3.405616 39 H 6.185301 5.879606 4.636445 2.673579 3.405809 40 H 3.776283 4.027386 2.685766 4.597589 2.150692 41 H 4.924949 7.180554 6.337316 9.863999 6.984303 42 H 7.639953 10.041075 9.638746 13.993087 10.647233 43 H 6.488287 8.720002 8.631023 13.624703 9.850631 44 H 3.342983 5.069713 4.941460 9.816863 6.063091 45 H 2.571642 3.923311 3.505799 8.053072 4.429487 46 H 2.756881 4.791204 4.174113 8.553896 5.068613 47 H 2.695087 4.494753 4.395857 9.426922 5.581231 48 H 3.437677 5.711756 5.399175 10.229313 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386971 0.000000 26 C 8.038241 9.086646 9.048553 7.955442 6.740481 27 C 8.739127 9.657199 9.422717 8.216077 7.123697 28 C 10.121036 11.043089 10.790946 9.565965 8.494057 29 C 10.854810 11.875938 11.752531 10.585853 9.433811 30 C 10.305437 11.423950 11.461836 10.391309 9.153627 31 C 8.942475 10.082137 10.175687 9.154114 7.887138 32 H 8.053431 8.508938 8.218473 7.430946 6.914051 33 H 9.089886 10.064505 10.129297 9.234803 8.168210 34 H 5.155110 6.041654 5.872955 4.756792 3.573901 35 H 6.798191 8.069738 8.394609 7.545765 6.169700 36 H 2.924862 4.245397 5.261178 5.279972 4.283652 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326855 9.130262 8.762107 7.500392 6.509266 42 H 11.934111 12.945641 12.796116 11.610068 10.478251 43 H 11.013397 12.183965 12.307555 11.286159 10.016460 44 H 7.009641 8.170421 8.489843 7.732994 6.498142 45 H 5.364761 6.456108 6.741672 6.029254 4.846761 46 H 6.425417 7.411082 7.280368 6.125281 4.893885 47 H 6.780607 7.934261 8.075933 7.110739 5.798484 48 H 7.825691 8.926533 8.915940 7.805361 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533500 5.463545 6.245170 7.015528 7.070501 33 H 3.044799 3.539017 3.907043 3.884091 3.429564 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287374 8.326584 9.605349 10.008492 9.167017 37 H 8.326553 9.166232 10.530196 11.147878 10.474787 38 H 10.060564 10.676129 12.062250 12.863704 12.365104 39 H 8.192078 8.270489 9.572250 10.686566 10.632302 40 H 5.931027 6.198438 7.549267 8.540961 8.353857 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990461 4.917547 4.969187 4.034992 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347478 3.694257 4.800377 5.516678 5.290040 47 H 4.007628 4.731027 5.656760 5.990231 5.435543 48 H 2.667864 3.178204 3.938775 4.281113 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376455 0.000000 33 H 2.972027 4.165193 0.000000 34 H 4.434413 4.966304 4.925189 0.000000 35 H 2.796647 7.125229 4.720376 3.515219 0.000000 36 H 7.805745 8.861637 8.518126 5.285755 5.201911 37 H 9.093262 8.518354 9.254926 5.684120 6.805436 38 H 11.009685 9.277432 10.904776 7.065684 8.938834 39 H 9.467767 7.466386 9.520744 5.037374 8.088533 40 H 7.143653 6.520031 7.581334 2.783186 5.628335 41 H 3.371841 5.124923 4.127976 3.185733 4.516323 42 H 3.388286 7.773941 4.646105 6.937071 6.028471 43 H 2.134547 7.863775 3.942471 6.556776 4.534100 44 H 2.799667 5.165072 2.694386 3.631116 2.580061 45 H 4.099123 4.604427 3.798658 2.526059 3.094575 46 H 4.288522 7.319736 6.177159 2.624136 3.062930 47 H 4.442093 8.545832 6.759369 3.894064 2.514813 48 H 3.111749 7.776597 5.647115 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304730 0.000000 38 H 4.709152 2.464196 0.000000 39 H 6.294383 4.960129 4.302276 0.000000 40 H 4.753660 4.298181 4.959722 2.479204 0.000000 41 H 8.257326 8.866638 10.172173 7.450081 5.536486 42 H 11.070704 12.230963 13.937748 11.671777 9.566075 43 H 9.655798 11.097041 13.091900 11.581408 9.260995 44 H 5.955745 7.009074 8.973007 8.261427 6.070479 45 H 4.829043 5.474538 7.277538 6.601041 4.538348 46 H 5.804398 6.861050 8.438302 6.353412 4.009249 47 H 5.388523 6.968915 8.867560 7.527498 5.133001 48 H 6.710711 8.105474 9.918244 8.070872 5.680697 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966496 4.506686 0.000000 45 H 4.552395 7.169195 6.066695 1.778073 0.000000 46 H 3.522743 6.479692 6.126835 4.755436 4.377609 47 H 4.896008 6.910721 6.020194 4.915414 4.848547 48 H 3.518281 5.183668 4.622095 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927731562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000008 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 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1361 256. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000096 -0.000002991 -0.000001300 2 9 -0.000000852 -0.000001363 -0.000000287 3 9 0.000001111 0.000002881 0.000000829 4 8 0.000000424 0.000000823 0.000000206 5 7 -0.000001790 0.000000826 0.000000786 6 7 -0.000002007 0.000001244 0.000001003 7 7 -0.000002848 0.000001966 0.000001561 8 7 0.000000495 -0.000000854 -0.000000546 9 7 0.000001220 0.000001290 0.000000081 10 6 -0.000002759 0.000002443 0.000001897 11 6 -0.000002647 0.000001324 0.000001373 12 6 -0.000001533 -0.000000445 0.000000292 13 6 -0.000000219 0.000000177 -0.000000097 14 6 0.000000566 -0.000001149 -0.000000591 15 6 0.000001907 -0.000000794 -0.000000807 16 6 0.000000512 -0.000001527 -0.000000794 17 6 0.000000108 -0.000002625 -0.000001093 18 6 0.000000536 -0.000001572 -0.000000724 19 6 0.000001317 0.000000656 0.000000202 20 6 0.000000689 -0.000000961 -0.000000512 21 6 0.000000175 -0.000001429 -0.000000792 22 6 0.000000374 -0.000000934 -0.000000490 23 6 0.000000908 0.000000238 -0.000000286 24 6 0.000001426 0.000000744 -0.000000010 25 6 0.000001014 0.000000268 -0.000000264 26 6 -0.000000006 0.000000400 0.000000144 27 6 0.000000532 0.000001503 0.000000382 28 6 0.000000401 0.000001813 0.000000858 29 6 0.000000179 0.000001175 0.000000354 30 6 -0.000000432 0.000000105 0.000000161 31 6 -0.000000620 -0.000000287 0.000000280 32 1 -0.000002814 0.000002946 0.000001977 33 1 -0.000002559 0.000000782 0.000001045 34 1 0.000000497 0.000000528 0.000000144 35 1 0.000000130 -0.000001716 -0.000000781 36 1 0.000000047 -0.000003301 -0.000001360 37 1 -0.000000297 -0.000002300 -0.000000881 38 1 0.000000049 -0.000001338 -0.000000526 39 1 0.000001850 0.000001604 0.000000149 40 1 0.000001535 0.000000610 -0.000000203 41 1 0.000000847 0.000002046 0.000000566 42 1 0.000000111 0.000001516 0.000000581 43 1 -0.000000822 -0.000000441 0.000000024 44 1 -0.000001854 -0.000000864 0.000000073 45 1 -0.000001447 -0.000000549 0.000000215 46 1 0.000002248 -0.000000204 -0.000000733 47 1 0.000002256 -0.000001654 -0.000001318 48 1 0.000001947 -0.000000613 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 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 0.000000248 RMS 0.000000065 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 75 107 118 DE= 1.82D-12 DEPred=-1.87D-11 R=-9.71D-02 Trust test=-9.71D-02 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00390 0.00518 0.00579 Eigenvalues --- 0.00714 0.01001 0.01038 0.01321 0.01618 Eigenvalues --- 0.01737 0.01824 0.01907 0.02087 0.02099 Eigenvalues --- 0.02148 0.02151 0.02174 0.02186 0.02201 Eigenvalues --- 0.02204 0.02212 0.02229 0.02234 0.02251 Eigenvalues --- 0.02264 0.02269 0.02277 0.02305 0.02421 Eigenvalues --- 0.02498 0.02883 0.03093 0.03705 0.04480 Eigenvalues --- 0.04700 0.04877 0.05130 0.05434 0.05566 Eigenvalues --- 0.05665 0.05835 0.06523 0.06919 0.07190 Eigenvalues --- 0.07733 0.08774 0.08997 0.09413 0.12816 Eigenvalues --- 0.14072 0.14717 0.15459 0.15938 0.15974 Eigenvalues --- 0.15986 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.16011 0.16046 0.16205 0.17441 0.17838 Eigenvalues --- 0.19013 0.19999 0.21468 0.21969 0.22001 Eigenvalues --- 0.22862 0.22959 0.23071 0.23362 0.23907 Eigenvalues --- 0.24345 0.24527 0.24604 0.24807 0.25030 Eigenvalues --- 0.25034 0.25294 0.25606 0.25787 0.27323 Eigenvalues --- 0.27648 0.29345 0.30194 0.30733 0.31107 Eigenvalues --- 0.33469 0.33669 0.34195 0.34566 0.34608 Eigenvalues --- 0.34644 0.34744 0.34994 0.35378 0.35479 Eigenvalues --- 0.35490 0.35507 0.35546 0.35570 0.35627 Eigenvalues --- 0.35811 0.35951 0.36156 0.36231 0.37500 Eigenvalues --- 0.38756 0.39909 0.40369 0.42539 0.42654 Eigenvalues --- 0.43321 0.43569 0.45664 0.45860 0.45990 Eigenvalues --- 0.46693 0.46950 0.47099 0.47466 0.48077 Eigenvalues --- 0.48598 0.49634 0.50221 0.50615 0.52419 Eigenvalues --- 0.52860 0.53677 0.54493 0.56356 0.60085 Eigenvalues --- 0.64487 0.67825 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-8.78662073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73981473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 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0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000034 0.000004 NO Predicted change in Energy=-2.610264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947472 6.664920 2 9 0 -2.011508 10.803136 2.889733 3 9 0 2.350436 9.529467 -0.057388 4 8 0 1.107025 8.410682 4.442218 5 7 0 1.134169 11.170701 5.057504 6 7 0 2.182715 10.901428 5.860914 7 7 0 2.701741 12.555609 4.412709 8 7 0 -0.483063 7.355951 6.490669 9 7 0 3.712688 4.224981 12.039362 10 6 0 3.095485 11.756040 5.439319 11 6 0 1.462216 12.152987 4.199063 12 6 0 -0.086751 10.392947 5.137920 13 6 0 -0.044993 9.172813 4.182697 14 6 0 -1.330244 8.307956 4.366115 15 6 0 -1.303573 7.079374 3.446961 16 6 0 -1.463250 7.860838 5.798746 17 6 0 -2.194703 7.255942 8.035821 18 6 0 -0.876001 7.013149 7.769670 19 6 0 2.938081 4.698278 11.320497 20 6 0 0.107475 6.424447 8.696819 21 6 0 -0.142989 6.372026 10.074299 22 6 0 0.779605 5.803829 10.938404 23 6 0 1.975768 5.285761 10.427670 24 6 0 2.242403 5.340230 9.055331 25 6 0 1.310174 5.907516 8.199279 26 6 0 0.061080 9.664470 2.744107 27 6 0 1.175294 9.353175 1.965816 28 6 0 1.265840 9.842494 0.671814 29 6 0 0.286640 10.641013 0.103423 30 6 0 -0.829851 10.957612 0.870881 31 6 0 -0.920230 10.467501 2.162848 32 1 0 4.075907 11.808815 5.890960 33 1 0 0.774565 12.537128 3.457951 34 1 0 0.973777 7.975265 5.303789 35 1 0 -2.195500 8.928245 4.118765 36 1 0 -2.751219 7.051435 8.938376 37 1 0 -1.057081 6.792589 10.479347 38 1 0 0.584403 5.766378 12.004039 39 1 0 3.171392 4.937467 8.667879 40 1 0 1.505812 5.947197 7.134014 41 1 0 1.965610 8.736371 2.373618 42 1 0 0.400003 11.002640 -0.911415 43 1 0 -1.629128 11.578421 0.483679 44 1 0 -0.935018 11.038172 4.903690 45 1 0 -0.171307 10.052923 6.171592 46 1 0 -0.415644 6.478941 3.655554 47 1 0 -2.191439 6.465190 3.611192 48 1 0 -1.283113 7.386008 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660528 4.226025 4.800438 0.000000 5 N 5.455295 3.837918 5.507729 2.827899 0.000000 6 N 5.987590 5.140922 6.077558 3.061637 1.348119 7 N 7.641813 5.254078 5.409502 4.441217 2.188838 8 N 2.555509 5.214017 7.458549 2.799463 4.384259 9 N 9.343828 12.639393 13.278730 9.056830 10.180282 10 C 7.260386 5.787036 5.977166 4.017412 2.082106 11 C 6.584059 3.950088 5.078304 3.766979 1.345147 12 C 4.072494 2.987857 5.803163 2.416294 1.449831 13 C 4.022186 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882761 2.440620 3.840137 15 C 3.723269 3.831198 5.624518 2.928123 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272144 17 C 1.716959 6.252868 9.556529 5.014859 5.939453 18 C 2.539534 6.282289 8.832020 4.117939 5.355545 19 C 8.188716 11.525862 12.375054 8.027791 9.185393 20 C 3.984517 7.575305 9.555531 4.800610 6.068414 21 C 4.696666 8.645466 10.901270 6.118740 7.058799 22 C 6.071687 9.877474 11.715602 7.007376 7.969569 23 C 6.755366 10.156785 11.317502 6.807751 8.011211 24 C 6.293535 9.271122 10.030106 5.656640 7.155781 25 C 4.977567 7.949336 9.075970 4.519139 6.132116 26 C 5.240825 2.369259 3.620463 2.355752 2.961766 27 C 6.417438 3.621010 2.346358 2.650570 3.586589 28 C 7.575750 4.072224 1.343901 4.036243 4.584293 29 C 7.801854 3.615424 2.349607 4.946974 5.053888 30 C 6.868944 2.344342 3.607701 4.795080 4.629318 31 C 5.549083 1.353477 4.062833 3.679102 3.618573 32 H 8.065729 6.861149 6.599661 4.739242 3.123406 33 H 6.731968 3.330436 4.887433 4.255216 2.134246 34 H 4.165585 4.768275 5.749170 0.974498 3.208924 35 H 2.834424 2.249353 6.202198 3.358447 4.122685 36 H 2.452827 7.156012 10.634439 6.078571 6.864820 37 H 4.417731 8.636993 11.407211 6.614265 7.305191 38 H 6.771102 10.732113 12.757654 8.027865 8.818350 39 H 7.120634 9.729105 9.893974 5.846456 7.485873 40 H 4.918529 7.346129 8.078510 3.670634 5.633384 41 H 6.582505 4.511692 2.585901 2.263261 3.717593 42 H 8.834312 4.505986 2.589167 5.989951 6.016247 43 H 7.291837 2.556634 4.508647 5.761175 5.359283 44 H 4.094789 2.295669 6.138623 3.359553 2.079123 45 H 3.531311 3.836634 6.740430 2.705887 2.048143 46 H 4.207395 4.672464 5.544623 2.582438 5.136146 47 H 3.481064 4.401210 6.593701 3.918598 5.940818 48 H 4.619234 3.528221 4.881588 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480332 6.441843 0.000000 9 N 9.224369 11.339631 7.628584 0.000000 10 C 1.319565 1.359512 5.768200 10.032864 0.000000 11 C 2.201651 1.320671 5.661018 11.374893 2.088868 12 C 2.435518 3.602599 3.348185 10.005471 3.474980 13 C 3.281342 4.363572 2.969786 10.016406 4.256144 14 C 4.615344 5.856759 2.477450 10.048909 5.712103 15 C 5.708719 6.853055 3.164473 10.350835 6.722530 16 C 4.747853 6.427217 1.301705 8.885667 6.006983 17 C 6.097670 8.073944 2.308075 7.753215 7.414768 18 C 5.302622 7.401911 1.381215 6.860045 6.610465 19 C 8.297993 10.464752 6.488041 1.157927 9.188309 20 C 5.691426 7.916752 2.466481 5.385890 6.925705 21 C 6.608857 8.853405 3.731776 4.830893 7.807583 22 C 7.330425 9.584667 4.877064 3.508253 8.428051 23 C 7.241119 9.463482 5.082471 2.596093 8.246328 24 C 6.413641 8.592243 4.250739 3.508555 7.413900 25 C 5.582870 7.776356 2.869322 4.832105 6.708945 26 C 3.968109 4.256290 4.434195 11.372073 4.565791 27 C 4.310890 4.309629 5.216642 11.585037 4.639624 28 C 5.374826 4.839121 6.565108 12.913739 5.453288 29 C 6.067258 5.297956 7.223641 13.977479 6.132265 30 C 5.829163 5.250741 6.683880 13.809343 6.075885 31 C 4.846881 4.747709 5.348167 12.568950 5.340558 32 H 2.099626 2.152036 6.400927 9.769817 1.080737 33 H 3.229959 2.150793 6.133809 12.303047 3.150014 34 H 3.214709 4.975885 1.978540 8.181333 4.337542 35 H 5.108552 6.101405 3.321217 10.943639 6.142866 36 H 6.974017 8.972868 3.350899 7.706299 8.280136 37 H 6.979166 9.173071 4.068958 5.637105 8.202532 38 H 8.164638 10.402167 5.836392 3.487595 9.234562 39 H 6.665236 8.738600 4.893296 3.488200 7.544687 40 H 5.159786 7.246162 2.520735 5.647899 6.256334 41 H 4.110455 4.391624 4.985145 10.808863 4.448993 42 H 7.003767 6.004665 8.298735 14.987767 6.940105 43 H 6.625944 5.928625 7.431464 14.701765 6.849225 44 H 3.264236 3.971107 4.035037 10.905896 4.128823 45 H 2.521488 4.196607 2.733617 9.136797 3.756163 46 H 5.583321 6.871482 2.968429 9.613100 6.584650 47 H 6.623797 7.853588 3.464592 10.531444 7.699786 48 H 6.029631 6.830791 4.169469 11.308880 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216288 4.762573 4.810635 3.914175 4.677919 18 C 6.680900 4.355693 4.268617 3.669747 4.344308 19 C 10.414686 8.933259 8.936911 8.922544 9.254934 20 C 7.408191 5.334087 5.287160 4.936561 5.475490 21 C 8.397296 6.367009 6.524184 6.143350 6.765271 22 C 9.284206 7.446892 7.594050 7.342826 7.879617 23 C 9.285369 7.636674 7.628390 7.536964 7.918423 24 C 8.402719 6.804485 6.607831 6.599996 6.859474 25 C 7.418271 5.607353 5.350848 5.237085 5.548824 26 C 3.205120 2.506566 1.523982 2.531170 3.006494 27 C 3.592863 3.568771 2.536965 3.623760 3.675425 28 C 4.221187 4.698787 3.806975 4.768891 4.683819 29 C 4.521317 5.054415 4.348111 5.121329 5.137441 30 C 4.214177 4.367913 3.843128 4.414491 4.679886 31 C 3.558522 3.090517 2.553829 3.112255 3.643529 32 H 3.132467 4.460882 5.181553 6.618733 7.568326 33 H 1.081515 2.856864 3.537732 4.810497 5.840022 34 H 4.348834 2.645264 1.931026 2.509667 3.071930 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138793 5.719140 5.868593 4.950109 5.679092 37 H 8.632652 6.514212 6.807171 6.304170 7.042546 38 H 10.123091 8.306575 8.554141 8.274259 8.860699 39 H 8.657674 7.269001 6.957021 7.080261 7.202157 40 H 6.864960 5.126924 4.638951 4.612772 4.771670 41 H 3.906267 3.820706 2.739667 3.875079 3.819066 42 H 5.344958 6.099435 5.431046 6.173119 6.106524 43 H 4.867300 5.044426 4.688195 5.085134 5.397078 44 H 2.736062 1.091209 2.188959 2.810564 4.234380 45 H 3.312029 1.091442 2.178590 2.765464 4.188990 46 H 6.001379 4.198217 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319625 6.777513 27 C 4.886750 7.252601 6.585457 10.596487 7.417822 28 C 6.136800 8.537811 7.935504 11.943776 8.799179 29 C 6.574814 8.974336 8.560635 12.967998 9.573817 30 C 5.854490 8.179336 7.946962 12.750335 9.092495 31 C 4.506585 6.813971 6.585662 11.490562 7.752111 32 H 6.802741 8.040500 7.144883 9.018551 7.253463 33 H 5.688129 7.593706 7.199280 11.311410 8.078095 34 H 2.489413 4.245079 3.229228 7.127265 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703620 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673579 3.405809 40 H 3.776280 4.027392 2.685767 4.597589 2.150692 41 H 4.924950 7.180558 6.337319 9.864001 6.984306 42 H 7.639953 10.041079 9.638747 13.993086 10.647233 43 H 6.488287 8.720008 8.631024 13.624697 9.850630 44 H 3.342994 5.069746 4.941472 9.816851 6.063092 45 H 2.571646 3.923338 3.505806 8.053057 4.429484 46 H 2.756880 4.791192 4.174117 8.553921 5.068627 47 H 2.695086 4.494735 4.395859 9.426947 5.581243 48 H 3.437676 5.711746 5.399178 10.229332 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086657 9.048550 7.955424 6.740463 27 C 8.739142 9.657213 9.422717 8.216062 7.123680 28 C 10.121050 11.043102 10.790947 9.565951 8.494041 29 C 10.854823 11.875949 11.752530 10.585838 9.433795 30 C 10.305449 11.423959 11.461833 10.391292 9.153611 31 C 8.942486 10.082145 10.175682 9.154096 7.887119 32 H 8.053452 8.508946 8.218428 7.430853 6.913968 33 H 9.089909 10.064518 10.129274 9.234747 8.168159 34 H 5.155124 6.041666 5.872953 4.756773 3.573879 35 H 6.798194 8.069740 8.394608 7.545762 6.169696 36 H 2.924855 4.245392 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326872 9.130277 8.762109 7.500378 6.509250 42 H 11.934124 12.945653 12.796116 11.610054 10.478236 43 H 11.013407 12.183973 12.307551 11.286142 10.016444 44 H 7.009667 8.170438 8.489833 7.732961 6.498110 45 H 5.364785 6.456124 6.741659 6.029214 4.846721 46 H 6.425422 7.411093 7.280390 6.125314 4.893915 47 H 6.780603 7.934264 8.075955 7.110777 5.798520 48 H 7.825694 8.926540 8.915956 7.805384 6.523554 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463559 6.245188 7.015546 7.070516 33 H 3.044799 3.539012 3.907040 3.884093 3.429570 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287382 8.326590 9.605353 10.008498 9.167025 37 H 8.326579 9.166259 10.530222 11.147903 10.474811 38 H 10.060583 10.676150 12.062272 12.863724 12.365121 39 H 8.192049 8.270461 9.572224 10.686540 10.632275 40 H 5.930991 6.198403 7.549235 8.540931 8.353826 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917539 4.969179 4.034984 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347476 3.694255 4.800373 5.516673 5.290034 47 H 4.007626 4.731026 5.656757 5.990226 5.435538 48 H 2.667861 3.178203 3.938772 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972033 4.165192 0.000000 34 H 4.434412 4.966295 4.925180 0.000000 35 H 2.796646 7.125230 4.720381 3.515220 0.000000 36 H 7.805754 8.861662 8.518159 5.285762 5.201912 37 H 9.093286 8.518414 9.254980 5.684145 6.805441 38 H 11.009701 9.277467 10.904808 7.065702 8.938837 39 H 9.467738 7.466248 9.520660 5.037343 8.088527 40 H 7.143621 6.519904 7.581250 2.783136 5.628329 41 H 3.371841 5.124935 4.127968 3.185736 4.516325 42 H 3.388286 7.773962 4.646107 6.937072 6.028471 43 H 2.134547 7.863790 3.942481 6.556776 4.534100 44 H 2.799660 5.165071 2.694383 3.631113 2.580062 45 H 4.099120 4.604426 3.798657 2.526057 3.094569 46 H 4.288518 7.319742 6.177157 2.624148 3.062930 47 H 4.442089 8.545835 6.759370 3.894073 2.514813 48 H 3.111743 7.776604 5.647114 3.725560 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959721 2.479204 0.000000 41 H 8.257332 8.866667 10.172197 7.450053 5.536450 42 H 11.070709 12.230988 13.937768 11.671751 9.566046 43 H 9.655806 11.097063 13.091916 11.581381 9.260966 44 H 5.955783 7.009125 8.973038 8.261376 6.070423 45 H 4.829075 5.474589 7.277568 6.600983 4.538279 46 H 5.804383 6.861047 8.438308 6.353453 4.009293 47 H 5.388499 6.968896 8.867555 7.527548 5.133056 48 H 6.710698 8.105470 9.918248 8.070902 5.680725 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966488 4.506679 0.000000 45 H 4.552399 7.169194 6.066691 1.778074 0.000000 46 H 3.522743 6.479686 6.126829 4.755437 4.377613 47 H 4.896009 6.910715 6.020187 4.915416 4.848547 48 H 3.518283 5.183662 4.622088 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926546820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000004 -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 2.89D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2383 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000140 -0.000002886 -0.000001155 2 9 -0.000001117 -0.000001285 -0.000000244 3 9 0.000000978 0.000002906 0.000000975 4 8 0.000000465 0.000000903 0.000000226 5 7 -0.000002310 0.000000747 0.000000824 6 7 -0.000001959 0.000001477 0.000001551 7 7 -0.000003228 0.000002316 0.000001981 8 7 0.000000775 -0.000000995 -0.000000589 9 7 0.000001328 0.000001210 0.000000218 10 6 -0.000002466 0.000002079 0.000001266 11 6 -0.000002169 0.000001216 0.000000907 12 6 -0.000001418 -0.000000178 0.000000276 13 6 0.000000047 -0.000000266 0.000000167 14 6 0.000000512 -0.000001084 -0.000000593 15 6 0.000001760 -0.000000928 -0.000000961 16 6 0.000000170 -0.000001446 -0.000000870 17 6 0.000000271 -0.000002627 -0.000001214 18 6 0.000000273 -0.000001520 -0.000000470 19 6 0.000001148 0.000000766 -0.000000048 20 6 0.000000576 -0.000000868 -0.000000681 21 6 0.000000222 -0.000001441 -0.000000543 22 6 0.000000202 -0.000000750 -0.000000398 23 6 0.000000970 0.000000197 -0.000000170 24 6 0.000001347 0.000000705 -0.000000303 25 6 0.000001333 0.000000095 -0.000000258 26 6 -0.000000078 0.000000421 0.000000192 27 6 0.000000491 0.000001436 0.000000565 28 6 0.000000652 0.000001902 0.000000349 29 6 -0.000000060 0.000001206 0.000000598 30 6 -0.000000419 0.000000075 0.000000215 31 6 -0.000000332 -0.000000219 -0.000000320 32 1 -0.000002842 0.000002914 0.000002036 33 1 -0.000002588 0.000000811 0.000001126 34 1 0.000000487 0.000000585 0.000000027 35 1 0.000000130 -0.000001779 -0.000000725 36 1 0.000000018 -0.000003280 -0.000001406 37 1 -0.000000235 -0.000002257 -0.000000831 38 1 0.000000054 -0.000001241 -0.000000536 39 1 0.000001842 0.000001509 0.000000117 40 1 0.000001541 0.000000507 -0.000000186 41 1 0.000000884 0.000002002 0.000000636 42 1 0.000000145 0.000001497 0.000000600 43 1 -0.000000789 -0.000000484 0.000000059 44 1 -0.000001860 -0.000000934 0.000000247 45 1 -0.000001490 -0.000000602 0.000000178 46 1 0.000002306 -0.000000196 -0.000000699 47 1 0.000002343 -0.000001595 -0.000001317 48 1 0.000001951 -0.000000622 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 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 0.000000414 RMS 0.000000095 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -9.09D-12 DEPred=-2.61D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00390 0.00518 0.00579 Eigenvalues --- 0.00714 0.01001 0.01038 0.01321 0.01618 Eigenvalues --- 0.01737 0.01824 0.01907 0.02087 0.02099 Eigenvalues --- 0.02148 0.02151 0.02174 0.02186 0.02201 Eigenvalues --- 0.02204 0.02212 0.02229 0.02234 0.02251 Eigenvalues --- 0.02264 0.02269 0.02277 0.02305 0.02421 Eigenvalues --- 0.02498 0.02883 0.03093 0.03705 0.04480 Eigenvalues --- 0.04700 0.04877 0.05130 0.05434 0.05566 Eigenvalues --- 0.05665 0.05835 0.06523 0.06919 0.07190 Eigenvalues --- 0.07733 0.08774 0.08997 0.09413 0.12816 Eigenvalues --- 0.14072 0.14717 0.15459 0.15938 0.15974 Eigenvalues --- 0.15986 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.16011 0.16046 0.16205 0.17441 0.17838 Eigenvalues --- 0.19013 0.19999 0.21468 0.21969 0.22001 Eigenvalues --- 0.22862 0.22959 0.23071 0.23362 0.23907 Eigenvalues --- 0.24345 0.24527 0.24604 0.24807 0.25030 Eigenvalues --- 0.25034 0.25294 0.25606 0.25787 0.27323 Eigenvalues --- 0.27648 0.29345 0.30194 0.30733 0.31107 Eigenvalues --- 0.33469 0.33669 0.34195 0.34566 0.34608 Eigenvalues --- 0.34644 0.34744 0.34994 0.35378 0.35479 Eigenvalues --- 0.35490 0.35507 0.35546 0.35570 0.35627 Eigenvalues --- 0.35811 0.35951 0.36156 0.36231 0.37500 Eigenvalues --- 0.38756 0.39909 0.40369 0.42539 0.42654 Eigenvalues --- 0.43321 0.43569 0.45664 0.45860 0.45990 Eigenvalues --- 0.46693 0.46950 0.47099 0.47466 0.48077 Eigenvalues --- 0.48598 0.49634 0.50221 0.50615 0.52419 Eigenvalues --- 0.52860 0.53677 0.54493 0.56356 0.60085 Eigenvalues --- 0.64487 0.67825 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.85663198D-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= 1.73981462D-03 Quartic linear search produced a step of -0.36690. Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 -0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 0.00000 2.13704 A41 2.15803 -0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 0.00000 2.10946 A44 2.24749 0.00000 -0.00000 0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 -0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 -0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 -0.00000 0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 0.00000 2.10164 A60 2.08662 -0.00000 -0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 -0.00000 0.00000 -0.00000 2.10473 A64 2.08369 0.00000 -0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 -0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 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3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.262747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947478 6.664922 2 9 0 -2.011511 10.803128 2.889728 3 9 0 2.350446 9.529477 -0.057382 4 8 0 1.107025 8.410681 4.442218 5 7 0 1.134162 11.170700 5.057506 6 7 0 2.182708 10.901430 5.860918 7 7 0 2.701731 12.555615 4.412717 8 7 0 -0.483064 7.355945 6.490667 9 7 0 3.712688 4.224977 12.039359 10 6 0 3.095476 11.756044 5.439325 11 6 0 1.462208 12.152989 4.199067 12 6 0 -0.086755 10.392944 5.137920 13 6 0 -0.044994 9.172810 4.182696 14 6 0 -1.330244 8.307952 4.366113 15 6 0 -1.303573 7.079370 3.446958 16 6 0 -1.463250 7.860835 5.798744 17 6 0 -2.194700 7.255951 8.035824 18 6 0 -0.875999 7.013150 7.769669 19 6 0 2.938082 4.698275 11.320493 20 6 0 0.107476 6.424448 8.696818 21 6 0 -0.142978 6.372045 10.074300 22 6 0 0.779617 5.803847 10.938405 23 6 0 1.975769 5.285758 10.427667 24 6 0 2.242394 5.340209 9.055326 25 6 0 1.310166 5.907497 8.199274 26 6 0 0.061080 9.664468 2.744106 27 6 0 1.175298 9.353178 1.965818 28 6 0 1.265847 9.842499 0.671818 29 6 0 0.286646 10.641016 0.103425 30 6 0 -0.829848 10.957610 0.870880 31 6 0 -0.920230 10.467497 2.162846 32 1 0 4.075897 11.808822 5.890968 33 1 0 0.774557 12.537129 3.457955 34 1 0 0.973778 7.975264 5.303789 35 1 0 -2.195500 8.928241 4.118763 36 1 0 -2.751214 7.051449 8.938380 37 1 0 -1.057061 6.792624 10.479350 38 1 0 0.584422 5.766412 12.004042 39 1 0 3.171375 4.937429 8.667870 40 1 0 1.505796 5.947163 7.134007 41 1 0 1.965615 8.736375 2.373622 42 1 0 0.400012 11.002645 -0.911412 43 1 0 -1.629126 11.578418 0.483676 44 1 0 -0.935024 11.038167 4.903689 45 1 0 -0.171313 10.052919 6.171592 46 1 0 -0.415642 6.478938 3.655550 47 1 0 -2.191438 6.465186 3.611188 48 1 0 -1.283113 7.386005 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828277 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660526 4.226026 4.800437 0.000000 5 N 5.455284 3.837920 5.507725 2.827900 0.000000 6 N 5.987579 5.140925 6.077554 3.061638 1.348120 7 N 7.641802 5.254080 5.409500 4.441220 2.188838 8 N 2.555509 5.214018 7.458549 2.799462 4.384259 9 N 9.343828 12.639394 13.278726 9.056829 10.180283 10 C 7.260375 5.787038 5.977162 4.017414 2.082106 11 C 6.584049 3.950091 5.078301 3.766981 1.345147 12 C 4.072484 2.987859 5.803161 2.416294 1.449831 13 C 4.022182 2.863022 4.882992 1.405468 2.479369 14 C 2.842627 2.978211 5.882764 2.440620 3.840137 15 C 3.723275 3.831195 5.624524 2.928125 5.027464 16 C 1.734123 4.173734 7.184904 2.957838 4.272142 17 C 1.716959 6.252866 9.556529 5.014857 5.939441 18 C 2.539534 6.282289 8.832020 4.117937 5.355540 19 C 8.188716 11.525863 12.375050 8.027789 9.185392 20 C 3.984517 7.575305 9.555529 4.800608 6.068409 21 C 4.696666 8.645461 10.901262 6.118733 7.058782 22 C 6.071688 9.877470 11.715594 7.007369 7.969554 23 C 6.755366 10.156786 11.317499 6.807750 8.011210 24 C 6.293534 9.271127 10.030109 5.656644 7.155793 25 C 4.977566 7.949341 9.075973 4.519144 6.132128 26 C 5.240824 2.369259 3.620463 2.355752 2.961766 27 C 6.417438 3.621010 2.346358 2.650569 3.586587 28 C 7.575751 4.072224 1.343901 4.036242 4.584290 29 C 7.801854 3.615423 2.349607 4.946973 5.053886 30 C 6.868943 2.344342 3.607701 4.795079 4.629317 31 C 5.549082 1.353477 4.062833 3.679102 3.618574 32 H 8.065718 6.861151 6.599656 4.739244 3.123406 33 H 6.731959 3.330438 4.887432 4.255218 2.134246 34 H 4.165584 4.768276 5.749169 0.974498 3.208924 35 H 2.834423 2.249352 6.202201 3.358447 4.122683 36 H 2.452827 7.156009 10.634439 6.078568 6.864807 37 H 4.417733 8.636984 11.407199 6.614253 7.305164 38 H 6.771103 10.732107 12.757643 8.027855 8.818329 39 H 7.120633 9.729114 9.893980 5.846465 7.485896 40 H 4.918528 7.346139 8.078520 3.670650 5.633411 41 H 6.582505 4.511692 2.585901 2.263259 3.717591 42 H 8.834313 4.505986 2.589167 5.989950 6.016244 43 H 7.291837 2.556634 4.508647 5.761175 5.359283 44 H 4.094778 2.295672 6.138622 3.359554 2.079124 45 H 3.531299 3.836636 6.740428 2.705887 2.048143 46 H 4.207401 4.672462 5.544628 2.582440 5.136147 47 H 3.481073 4.401207 6.593709 3.918600 5.940818 48 H 4.619238 3.528217 4.881596 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480332 6.441844 0.000000 9 N 9.224370 11.339632 7.628583 0.000000 10 C 1.319565 1.359512 5.768200 10.032865 0.000000 11 C 2.201651 1.320671 5.661019 11.374894 2.088868 12 C 2.435518 3.602599 3.348185 10.005471 3.474980 13 C 3.281343 4.363574 2.969786 10.016406 4.256145 14 C 4.615344 5.856760 2.477450 10.048908 5.712104 15 C 5.708721 6.853058 3.164473 10.350836 6.722532 16 C 4.747851 6.427215 1.301705 8.885667 6.006981 17 C 6.097658 8.073932 2.308075 7.753215 7.414756 18 C 5.302616 7.401905 1.381215 6.860045 6.610459 19 C 8.297993 10.464752 6.488041 1.157927 9.188309 20 C 5.691422 7.916748 2.466481 5.385890 6.925700 21 C 6.608837 8.853385 3.731775 4.830892 7.807562 22 C 7.330408 9.584649 4.877063 3.508253 8.428033 23 C 7.241118 9.463481 5.082470 2.596093 8.246326 24 C 6.413656 8.592258 4.250740 3.508556 7.413916 25 C 5.582885 7.776371 2.869323 4.832105 6.708961 26 C 3.968109 4.256293 4.434195 11.372072 4.565792 27 C 4.310889 4.309630 5.216642 11.585034 4.639623 28 C 5.374824 4.839120 6.565108 12.913737 5.453286 29 C 6.067256 5.297954 7.223642 13.977477 6.132263 30 C 5.829162 5.250741 6.683880 13.809342 6.075883 31 C 4.846881 4.747711 5.348168 12.568950 5.340558 32 H 2.099626 2.152036 6.400927 9.769818 1.080737 33 H 3.229959 2.150793 6.133809 12.303048 3.150014 34 H 3.214709 4.975887 1.978540 8.181332 4.337543 35 H 5.108550 6.101404 3.321217 10.943639 6.142865 36 H 6.974002 8.972853 3.350899 7.706299 8.280120 37 H 6.979134 9.173038 4.068956 5.637104 8.202498 38 H 8.164613 10.402139 5.836390 3.487595 9.234533 39 H 6.665264 8.738630 4.893297 3.488201 7.544718 40 H 5.159818 7.246194 2.520737 5.647900 6.256368 41 H 4.110453 4.391625 4.985144 10.808860 4.448991 42 H 7.003764 6.004662 8.298735 14.987765 6.940101 43 H 6.625943 5.928625 7.431465 14.701765 6.849224 44 H 3.264236 3.971106 4.035037 10.905897 4.128823 45 H 2.521488 4.196607 2.733617 9.136798 3.756163 46 H 5.583324 6.871486 2.968429 9.613101 6.584653 47 H 6.623798 7.853590 3.464591 10.531444 7.699788 48 H 6.029634 6.830795 4.169469 11.308881 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754998 2.547380 1.559964 0.000000 15 C 5.827248 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956857 2.518797 1.506663 2.483360 17 C 7.216277 4.762563 4.810631 3.914175 4.677924 18 C 6.680895 4.355688 4.268615 3.669747 4.344311 19 C 10.414686 8.933259 8.936910 8.922543 9.254934 20 C 7.408188 5.334083 5.287158 4.936561 5.475492 21 C 8.397279 6.366996 6.524177 6.143349 6.765275 22 C 9.284191 7.446881 7.594043 7.342825 7.879620 23 C 9.285368 7.636673 7.628389 7.536963 7.918423 24 C 8.402732 6.804494 6.607836 6.599997 6.859472 25 C 7.418284 5.607363 5.350853 5.237086 5.548822 26 C 3.205122 2.506566 1.523982 2.531171 3.006495 27 C 3.592862 3.568770 2.536965 3.623762 3.675429 28 C 4.221186 4.698786 3.806975 4.768894 4.683824 29 C 4.521316 5.054414 4.348111 5.121331 5.137444 30 C 4.214176 4.367913 3.843129 4.414492 4.679887 31 C 3.558524 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460882 5.181554 6.618734 7.568329 33 H 1.081515 2.856864 3.537734 4.810497 5.840024 34 H 4.348834 2.645264 1.931026 2.509668 3.071933 35 H 4.876913 2.762398 2.165312 1.092981 2.159902 36 H 8.138779 5.719129 5.868588 4.950109 5.679099 37 H 8.632624 6.514191 6.807159 6.304167 7.042552 38 H 10.123068 8.306559 8.554131 8.274257 8.860704 39 H 8.657699 7.269017 6.957030 7.080263 7.202152 40 H 6.864987 5.126944 4.638964 4.612774 4.771664 41 H 3.906267 3.820704 2.739666 3.875081 3.819071 42 H 5.344956 6.099434 5.431047 6.173122 6.106528 43 H 4.867300 5.044427 4.688195 5.085135 5.397079 44 H 2.736062 1.091209 2.188959 2.810563 4.234379 45 H 3.312029 1.091442 2.178590 2.765463 4.188989 46 H 6.001382 4.198217 2.769875 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239788 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939358 3.765106 2.455004 2.421152 25 C 4.155708 3.758873 2.487237 3.722142 1.400446 26 C 3.861021 6.236327 5.758810 10.319623 6.777511 27 C 4.886751 7.252600 6.585456 10.596484 7.417820 28 C 6.136802 8.537810 7.935504 11.943773 8.799178 29 C 6.574815 8.974335 8.560634 12.967996 9.573816 30 C 5.854490 8.179335 7.946961 12.750333 9.092494 31 C 4.506585 6.813969 6.585662 11.490561 7.752111 32 H 6.802739 8.040487 7.144877 9.018550 7.253457 33 H 5.688128 7.593696 7.199275 11.311410 8.078091 34 H 2.489413 4.245076 3.229226 7.127263 3.829903 35 H 2.120821 4.259098 4.328715 9.803632 5.703619 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818106 2.734907 2.724663 4.588571 2.160815 38 H 6.861873 5.068432 4.649419 2.673550 3.405616 39 H 6.185300 5.879608 4.636445 2.673580 3.405810 40 H 3.776282 4.027390 2.685767 4.597589 2.150692 41 H 4.924951 7.180557 6.337318 9.863997 6.984303 42 H 7.639954 10.041079 9.638747 13.993084 10.647232 43 H 6.488288 8.720007 8.631024 13.624697 9.850629 44 H 3.342991 5.069735 4.941466 9.816851 6.063088 45 H 2.571643 3.923326 3.505799 8.053057 4.429480 46 H 2.756882 4.791199 4.174121 8.553922 5.068629 47 H 2.695087 4.494743 4.395863 9.426947 5.581245 48 H 3.437677 5.711751 5.399181 10.229333 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038248 9.086651 9.048549 7.955428 6.740467 27 C 8.739135 9.657206 9.422714 8.216065 7.123684 28 C 10.121043 11.043095 10.790944 9.565954 8.494046 29 C 10.854817 11.875943 11.752527 10.585842 9.433799 30 C 10.305443 11.423954 11.461831 10.391296 9.153615 31 C 8.942480 10.082140 10.175682 9.154100 7.887124 32 H 8.053429 8.508925 8.218427 7.430872 6.913985 33 H 9.089893 10.064504 10.129273 9.234759 8.168171 34 H 5.155117 6.041659 5.872951 4.756777 3.573885 35 H 6.798191 8.069738 8.394608 7.545763 6.169697 36 H 2.924858 4.245394 5.261179 5.279975 4.283656 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326864 9.130269 8.762106 7.500381 6.509254 42 H 11.934118 12.945646 12.796113 11.610057 10.478240 43 H 11.013402 12.183968 12.307550 11.286146 10.016448 44 H 7.009654 8.170428 8.489832 7.732969 6.498118 45 H 5.364771 6.456112 6.741658 6.029224 4.846731 46 H 6.425428 7.411097 7.280391 6.125311 4.893913 47 H 6.780610 7.934270 8.075955 7.110772 5.798515 48 H 7.825698 8.926543 8.915957 7.805383 6.523553 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533511 5.463558 6.245185 7.015544 7.070515 33 H 3.044801 3.539013 3.907039 3.884092 3.429571 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022191 4.969731 5.021712 4.065968 36 H 7.287380 8.326588 9.605353 10.008498 9.167023 37 H 8.326568 9.166247 10.530211 11.147892 10.474801 38 H 10.060574 10.676140 12.062261 12.863714 12.365113 39 H 8.192058 8.270469 9.572231 10.686547 10.632283 40 H 5.931003 6.198415 7.549246 8.540941 8.353837 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917539 4.969179 4.034985 45 H 3.457247 4.471188 5.688340 6.113774 5.417535 46 H 3.347476 3.694257 4.800376 5.516674 5.290034 47 H 4.007628 4.731031 5.656763 5.990231 5.435540 48 H 2.667863 3.178209 3.938779 4.281112 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434413 4.966296 4.925181 0.000000 35 H 2.796647 7.125229 4.720380 3.515220 0.000000 36 H 7.805751 8.861646 8.518146 5.285759 5.201911 37 H 9.093276 8.518378 9.254954 5.684134 6.805437 38 H 11.009692 9.277435 10.904787 7.065693 8.938834 39 H 9.467747 7.466283 9.520682 5.037352 8.088529 40 H 7.143631 6.519940 7.581275 2.783152 5.628332 41 H 3.371841 5.124934 4.127969 3.185735 4.516327 42 H 3.388286 7.773958 4.646105 6.937072 6.028474 43 H 2.134547 7.863789 3.942481 6.556776 4.534102 44 H 2.799661 5.165071 2.694383 3.631113 2.580058 45 H 4.099121 4.604426 3.798657 2.526057 3.094567 46 H 4.288517 7.319746 6.177160 2.624151 3.062930 47 H 4.442090 8.545837 6.759372 3.894075 2.514814 48 H 3.111743 7.776608 5.647116 3.725564 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304719 0.000000 38 H 4.709147 2.464196 0.000000 39 H 6.294388 4.960129 4.302276 0.000000 40 H 4.753666 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866655 10.172186 7.450061 5.536461 42 H 11.070708 12.230978 13.937758 11.671759 9.566056 43 H 9.655804 11.097053 13.091908 11.581389 9.260976 44 H 5.955771 7.009104 8.973023 8.261391 6.070440 45 H 4.829061 5.474565 7.277552 6.601000 4.538300 46 H 5.804391 6.861054 8.438314 6.353448 4.009286 47 H 5.388509 6.968908 8.867563 7.527539 5.133044 48 H 6.710704 8.105475 9.918252 8.070899 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966488 4.506680 0.000000 45 H 4.552397 7.169193 6.066692 1.778074 0.000000 46 H 3.522747 6.479688 6.126828 4.755437 4.377613 47 H 4.896015 6.910721 6.020189 4.915414 4.848546 48 H 3.518290 5.183667 4.622088 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927584494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000013 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 3.33D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2434 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2586 452. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000009 -0.000002867 -0.000001222 2 9 -0.000000966 -0.000001308 -0.000000289 3 9 0.000001024 0.000002875 0.000000887 4 8 0.000000400 0.000000942 0.000000224 5 7 -0.000002020 0.000000853 0.000001007 6 7 -0.000002168 0.000001474 0.000001058 7 7 -0.000002790 0.000002268 0.000001630 8 7 0.000000563 -0.000000848 -0.000000485 9 7 0.000001298 0.000001252 0.000000133 10 6 -0.000002642 0.000002129 0.000001711 11 6 -0.000002636 0.000000959 0.000001245 12 6 -0.000001254 -0.000000208 0.000000241 13 6 -0.000000145 0.000000018 0.000000005 14 6 0.000000557 -0.000001058 -0.000000626 15 6 0.000001908 -0.000000867 -0.000000863 16 6 0.000000531 -0.000001609 -0.000000626 17 6 0.000000120 -0.000002748 -0.000001152 18 6 0.000000582 -0.000001439 -0.000000962 19 6 0.000001034 0.000000818 -0.000000044 20 6 0.000000580 -0.000000945 -0.000000517 21 6 0.000000222 -0.000001444 -0.000000661 22 6 0.000000410 -0.000000984 -0.000000503 23 6 0.000001000 0.000000187 -0.000000169 24 6 0.000001397 0.000000800 -0.000000029 25 6 0.000001221 0.000000147 -0.000000262 26 6 0.000000079 0.000000385 0.000000171 27 6 0.000000456 0.000001488 0.000000472 28 6 0.000000529 0.000001833 0.000000665 29 6 0.000000130 0.000001158 0.000000443 30 6 -0.000000473 0.000000132 0.000000150 31 6 -0.000000497 -0.000000280 0.000000109 32 1 -0.000002779 0.000002942 0.000001999 33 1 -0.000002591 0.000000855 0.000001067 34 1 0.000000462 0.000000478 0.000000103 35 1 0.000000080 -0.000001804 -0.000000793 36 1 -0.000000012 -0.000003330 -0.000001356 37 1 -0.000000316 -0.000002321 -0.000000859 38 1 0.000000011 -0.000001334 -0.000000558 39 1 0.000001850 0.000001634 0.000000143 40 1 0.000001552 0.000000622 -0.000000182 41 1 0.000000844 0.000002029 0.000000574 42 1 0.000000120 0.000001508 0.000000569 43 1 -0.000000821 -0.000000440 0.000000030 44 1 -0.000001875 -0.000000938 0.000000180 45 1 -0.000001460 -0.000000568 0.000000162 46 1 0.000002260 -0.000000196 -0.000000714 47 1 0.000002286 -0.000001639 -0.000001312 48 1 0.000001948 -0.000000611 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000099 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 75 107 120 DE= -1.68D-11 DEPred=-2.26D-11 R= 7.44D-01 Trust test= 7.44D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00181 0.00233 0.00394 0.00515 0.00703 Eigenvalues --- 0.00724 0.01010 0.01089 0.01407 0.01619 Eigenvalues --- 0.01737 0.01825 0.01905 0.02088 0.02099 Eigenvalues --- 0.02150 0.02152 0.02174 0.02186 0.02202 Eigenvalues --- 0.02204 0.02212 0.02228 0.02234 0.02250 Eigenvalues --- 0.02265 0.02269 0.02278 0.02316 0.02427 Eigenvalues --- 0.02499 0.02900 0.03100 0.03721 0.04478 Eigenvalues --- 0.04713 0.04912 0.05162 0.05437 0.05566 Eigenvalues --- 0.05665 0.05857 0.06530 0.06913 0.07183 Eigenvalues --- 0.07760 0.08715 0.08896 0.09323 0.12804 Eigenvalues --- 0.14070 0.14738 0.15442 0.15938 0.15974 Eigenvalues --- 0.15984 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.16010 0.16043 0.16204 0.17435 0.17835 Eigenvalues --- 0.18935 0.20055 0.21671 0.21968 0.22017 Eigenvalues --- 0.22861 0.22986 0.23077 0.23527 0.23909 Eigenvalues --- 0.24346 0.24493 0.24607 0.24792 0.25024 Eigenvalues --- 0.25033 0.25290 0.25597 0.25791 0.27406 Eigenvalues --- 0.27638 0.29357 0.30176 0.30774 0.31083 Eigenvalues --- 0.33467 0.33664 0.34209 0.34567 0.34611 Eigenvalues --- 0.34636 0.34766 0.34994 0.35378 0.35475 Eigenvalues --- 0.35489 0.35508 0.35544 0.35571 0.35621 Eigenvalues --- 0.35810 0.35954 0.36156 0.36243 0.37463 Eigenvalues --- 0.38677 0.39880 0.40352 0.42533 0.42641 Eigenvalues --- 0.43334 0.43548 0.45669 0.45861 0.45994 Eigenvalues --- 0.46657 0.46956 0.47103 0.47458 0.48080 Eigenvalues --- 0.48565 0.49539 0.50222 0.50456 0.52428 Eigenvalues --- 0.52858 0.53676 0.54451 0.56356 0.60086 Eigenvalues --- 0.64511 0.67845 1.30091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.03794943D-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= 1.80885153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.488923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947454 6.664916 2 9 0 -2.011505 10.803145 2.889735 3 9 0 2.350428 9.529453 -0.057392 4 8 0 1.107021 8.410680 4.442218 5 7 0 1.134176 11.170697 5.057506 6 7 0 2.182720 10.901419 5.860919 7 7 0 2.701760 12.555590 4.412707 8 7 0 -0.483065 7.355959 6.490672 9 7 0 3.712697 4.225001 12.039363 10 6 0 3.095496 11.756022 5.439321 11 6 0 1.462232 12.152976 4.199062 12 6 0 -0.086747 10.392950 5.137921 13 6 0 -0.044995 9.172815 4.182699 14 6 0 -1.330249 8.307963 4.366118 15 6 0 -1.303586 7.079383 3.446961 16 6 0 -1.463254 7.860841 5.798747 17 6 0 -2.194710 7.255924 8.035816 18 6 0 -0.876004 7.013145 7.769669 19 6 0 2.938087 4.698295 11.320498 20 6 0 0.107474 6.424449 8.696819 21 6 0 -0.143002 6.372003 10.074295 22 6 0 0.779595 5.803811 10.938401 23 6 0 1.975772 5.285773 10.427671 24 6 0 2.242419 5.340267 9.055336 25 6 0 1.310188 5.907548 8.199282 26 6 0 0.061078 9.664471 2.744108 27 6 0 1.175289 9.353170 1.965815 28 6 0 1.265836 9.842487 0.671813 29 6 0 0.286637 10.641009 0.103422 30 6 0 -0.829851 10.957614 0.870881 31 6 0 -0.920230 10.467505 2.162849 32 1 0 4.075918 11.808792 5.890963 33 1 0 0.774585 12.537120 3.457948 34 1 0 0.973773 7.975265 5.303790 35 1 0 -2.195503 8.928256 4.118771 36 1 0 -2.751227 7.051406 8.938367 37 1 0 -1.057105 6.792542 10.479341 38 1 0 0.584382 5.766341 12.004034 39 1 0 3.171420 4.937527 8.667886 40 1 0 1.505836 5.947247 7.134020 41 1 0 1.965603 8.736363 2.373617 42 1 0 0.400001 11.002634 -0.911417 43 1 0 -1.629126 11.578426 0.483680 44 1 0 -0.935011 11.038179 4.903690 45 1 0 -0.171307 10.052926 6.171593 46 1 0 -0.415656 6.478947 3.655548 47 1 0 -2.191452 6.465201 3.611194 48 1 0 -1.283130 7.386019 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828294 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660532 4.226026 4.800438 0.000000 5 N 5.455313 3.837921 5.507733 2.827898 0.000000 6 N 5.987605 5.140925 6.077566 3.061636 1.348119 7 N 7.641831 5.254082 5.409503 4.441209 2.188838 8 N 2.555509 5.214017 7.458545 2.799460 4.384251 9 N 9.343828 12.639389 13.278722 9.056824 10.180265 10 C 7.260401 5.787040 5.977172 4.017407 2.082106 11 C 6.584079 3.950092 5.078303 3.766972 1.345147 12 C 4.072513 2.987858 5.803165 2.416294 1.449831 13 C 4.022193 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882759 2.440620 3.840137 15 C 3.723258 3.831195 5.624514 2.928125 5.027464 16 C 1.734123 4.173738 7.184901 2.957838 4.272145 17 C 1.716959 6.252879 9.556528 5.014861 5.939466 18 C 2.539534 6.282294 8.832018 4.117939 5.355547 19 C 8.188716 11.525859 12.375048 8.027786 9.185377 20 C 3.984517 7.575307 9.555527 4.800608 6.068408 21 C 4.696665 8.645474 10.901273 6.118746 7.058811 22 C 6.071687 9.877480 11.715604 7.007379 7.969574 23 C 6.755366 10.156784 11.317496 6.807747 8.011198 24 C 6.293535 9.271113 10.030092 5.656626 7.155750 25 C 4.977568 7.949328 9.075955 4.519124 6.132086 26 C 5.240832 2.369259 3.620463 2.355752 2.961768 27 C 6.417441 3.621010 2.346358 2.650570 3.586592 28 C 7.575753 4.072224 1.343901 4.036242 4.584297 29 C 7.801859 3.615424 2.349607 4.946974 5.053893 30 C 6.868952 2.344342 3.607701 4.795080 4.629323 31 C 5.549093 1.353477 4.062833 3.679102 3.618577 32 H 8.065743 6.861153 6.599668 4.739238 3.123406 33 H 6.731991 3.330441 4.887428 4.255210 2.134246 34 H 4.165588 4.768276 5.749169 0.974499 3.208920 35 H 2.834427 2.249354 6.202198 3.358447 4.122684 36 H 2.452826 7.156024 10.634439 6.078574 6.864838 37 H 4.417730 8.637009 11.407221 6.614277 7.305220 38 H 6.771101 10.732123 12.757661 8.027872 8.818366 39 H 7.120635 9.729091 9.893952 5.846435 7.485827 40 H 4.918532 7.346114 8.078486 3.670607 5.633335 41 H 6.582506 4.511692 2.585901 2.263260 3.717595 42 H 8.834316 4.505986 2.589167 5.989951 6.016253 43 H 7.291847 2.556634 4.508647 5.761175 5.359288 44 H 4.094813 2.295669 6.138623 3.359553 2.079124 45 H 3.531329 3.836633 6.740432 2.705888 2.048143 46 H 4.207386 4.672460 5.544613 2.582438 5.136144 47 H 3.481045 4.401210 6.593698 3.918599 5.940818 48 H 4.619224 3.528216 4.881586 3.307319 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480322 6.441833 0.000000 9 N 9.224346 11.339603 7.628583 0.000000 10 C 1.319565 1.359512 5.768189 10.032835 0.000000 11 C 2.201651 1.320671 5.661010 11.374872 2.088868 12 C 2.435517 3.602599 3.348181 10.005462 3.474979 13 C 3.281342 4.363569 2.969783 10.016401 4.256142 14 C 4.615343 5.856756 2.477451 10.048909 5.712101 15 C 5.708720 6.853051 3.164479 10.350844 6.722528 16 C 4.747852 6.427217 1.301705 8.885667 6.006981 17 C 6.097680 8.073958 2.308074 7.753215 7.414779 18 C 5.302621 7.401910 1.381215 6.860045 6.610463 19 C 8.297972 10.464727 6.488041 1.157927 9.188282 20 C 5.691417 7.916743 2.466481 5.385890 6.925694 21 C 6.608867 8.853417 3.731778 4.830893 7.807593 22 C 7.330429 9.584671 4.877065 3.508254 8.428054 23 C 7.241100 9.463461 5.082471 2.596093 8.246305 24 C 6.413601 8.592199 4.250738 3.508555 7.413853 25 C 5.582831 7.776316 2.869320 4.832105 6.708902 26 C 3.968112 4.256289 4.434193 11.372068 4.565792 27 C 4.310895 4.309627 5.216639 11.585030 4.639627 28 C 5.374833 4.839121 6.565105 12.913732 5.453294 29 C 6.067265 5.297959 7.223639 13.977472 6.132272 30 C 5.829169 5.250745 6.683878 13.809337 6.075891 31 C 4.846885 4.747711 5.348166 12.568945 5.340562 32 H 2.099626 2.152036 6.400914 9.769782 1.080737 33 H 3.229959 2.150793 6.133803 12.303029 3.150013 34 H 3.214704 4.975876 1.978536 8.181328 4.337534 35 H 5.108550 6.101404 3.321216 10.943638 6.142865 36 H 6.974032 8.972887 3.350899 7.706300 8.280152 37 H 6.979194 9.173103 4.068960 5.637105 8.202562 38 H 8.164654 10.402184 5.836393 3.487596 9.234578 39 H 6.665178 8.738536 4.893295 3.488199 7.544619 40 H 5.159726 7.246101 2.520732 5.647899 6.256268 41 H 4.110460 4.391618 4.985141 10.808856 4.448994 42 H 7.003774 6.004670 8.298733 14.987760 6.940112 43 H 6.625949 5.928632 7.431463 14.701760 6.849232 44 H 3.264236 3.971108 4.035035 10.905889 4.128824 45 H 2.521488 4.196608 2.733612 9.136789 3.756163 46 H 5.583321 6.871474 2.968437 9.613112 6.584646 47 H 6.623796 7.853584 3.464596 10.531453 7.699783 48 H 6.029634 6.830789 4.169474 11.308890 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550136 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956863 2.518799 1.506663 2.483359 17 C 7.216303 4.762587 4.810640 3.914175 4.677912 18 C 6.680901 4.355697 4.268618 3.669748 4.344308 19 C 10.414667 8.933251 8.936906 8.922544 9.254942 20 C 7.408185 5.334086 5.287158 4.936561 5.475494 21 C 8.397309 6.367021 6.524190 6.143352 6.765272 22 C 9.284212 7.446899 7.594054 7.342828 7.879619 23 C 9.285353 7.636668 7.628386 7.536964 7.918430 24 C 8.402684 6.804466 6.607819 6.599995 6.859486 25 C 7.418239 5.607334 5.350835 5.237084 5.548835 26 C 3.205118 2.506567 1.523982 2.531170 3.006491 27 C 3.592860 3.568772 2.536965 3.623759 3.675422 28 C 4.221187 4.698789 3.806975 4.768890 4.683815 29 C 4.521320 5.054417 4.348111 5.121328 5.137436 30 C 4.214181 4.367915 3.843129 4.414491 4.679881 31 C 3.558525 3.090518 2.553830 3.112255 3.643525 32 H 3.132467 4.460882 5.181551 6.618731 7.568324 33 H 1.081515 2.856864 3.537729 4.810496 5.840019 34 H 4.348826 2.645263 1.931025 2.509668 3.071935 35 H 4.876914 2.762399 2.165313 1.092982 2.159902 36 H 8.138813 5.719157 5.868599 4.950109 5.679084 37 H 8.632683 6.514237 6.807185 6.304173 7.042542 38 H 10.123108 8.306589 8.554149 8.274262 8.860700 39 H 8.657622 7.268971 6.957003 7.080259 7.202172 40 H 6.864908 5.126890 4.638929 4.612769 4.771686 41 H 3.906262 3.820707 2.739667 3.875078 3.819064 42 H 5.344961 6.099437 5.431047 6.173118 6.106518 43 H 4.867306 5.044428 4.688195 5.085133 5.397073 44 H 2.736064 1.091209 2.188959 2.810565 4.234380 45 H 3.312030 1.091442 2.178590 2.765462 4.188990 46 H 6.001373 4.198217 2.769873 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169644 1.092016 48 H 5.788080 4.239789 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758812 10.319620 6.777511 27 C 4.886750 7.252603 6.585456 10.596481 7.417819 28 C 6.136800 8.537812 7.935503 11.943770 8.799176 29 C 6.574814 8.974339 8.560635 12.967993 9.573815 30 C 5.854491 8.179342 7.946963 12.750330 9.092494 31 C 4.506587 6.813977 6.585665 11.490558 7.752111 32 H 6.802738 8.040509 7.144879 9.018519 7.253449 33 H 5.688133 7.593723 7.199283 11.311394 8.078091 34 H 2.489412 4.245080 3.229227 7.127260 3.829902 35 H 2.120821 4.259100 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818109 2.734901 2.724663 4.588571 2.160815 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673579 3.405810 40 H 3.776279 4.027395 2.685768 4.597589 2.150692 41 H 4.924948 7.180557 6.337317 9.863995 6.984301 42 H 7.639953 10.041082 9.638747 13.993081 10.647231 43 H 6.488289 8.720015 8.631026 13.624693 9.850630 44 H 3.342999 5.069764 4.941478 9.816845 6.063093 45 H 2.571649 3.923354 3.505811 8.053050 4.429484 46 H 2.756881 4.791187 4.174120 8.553933 5.068633 47 H 2.695083 4.494722 4.395856 9.426956 5.581245 48 H 3.437676 5.711740 5.399179 10.229341 6.521010 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086661 9.048546 7.955412 6.740451 27 C 8.739147 9.657216 9.422712 8.216049 7.123666 28 C 10.121055 11.043105 10.790942 9.565937 8.494028 29 C 10.854829 11.875953 11.752525 10.585826 9.433783 30 C 10.305455 11.423964 11.461829 10.391281 9.153600 31 C 8.942493 10.082150 10.175679 9.154085 7.887109 32 H 8.053461 8.508947 8.218401 7.430800 6.913920 33 H 9.089922 10.064525 10.129261 9.234717 8.168131 34 H 5.155129 6.041669 5.872949 4.756761 3.573864 35 H 6.798195 8.069741 8.394607 7.545759 6.169693 36 H 2.924852 4.245390 5.261180 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130279 8.762103 7.500364 6.509235 42 H 11.934130 12.945657 12.796111 11.610041 10.478224 43 H 11.013415 12.183978 12.307548 11.286132 10.016434 44 H 7.009681 8.170448 8.489829 7.732944 6.498093 45 H 5.364799 6.456132 6.741654 6.029195 4.846701 46 H 6.425425 7.411099 7.280401 6.125330 4.893931 47 H 6.780597 7.934262 8.075962 7.110792 5.798535 48 H 7.825696 8.926544 8.915964 7.805396 6.523565 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463562 6.245194 7.015554 7.070523 33 H 3.044795 3.539006 3.907035 3.884092 3.429572 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022190 4.969729 5.021710 4.065967 36 H 7.287388 8.326592 9.605355 10.008503 9.167032 37 H 8.326592 9.166270 10.530234 11.147916 10.474825 38 H 10.060591 10.676158 12.062279 12.863732 12.365130 39 H 8.192031 8.270441 9.572203 10.686520 10.632257 40 H 5.930970 6.198380 7.549213 8.540911 8.353808 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990455 4.917539 4.969179 4.034984 45 H 3.457247 4.471191 5.688344 6.113776 5.417535 46 H 3.347470 3.694247 4.800364 5.516663 5.290026 47 H 4.007625 4.731024 5.656754 5.990223 5.435536 48 H 2.667861 3.178203 3.938770 4.281103 3.911042 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972034 4.165192 0.000000 34 H 4.434412 4.966287 4.925174 0.000000 35 H 2.796648 7.125228 4.720383 3.515220 0.000000 36 H 7.805762 8.861676 8.518181 5.285763 5.201913 37 H 9.093300 8.518445 9.255011 5.684156 6.805444 38 H 11.009710 9.277482 10.904825 7.065708 8.938838 39 H 9.467722 7.466170 9.520614 5.037325 8.088524 40 H 7.143603 6.519833 7.581205 2.783108 5.628325 41 H 3.371841 5.124936 4.127961 3.185736 4.516325 42 H 3.388286 7.773971 4.646107 6.937072 6.028472 43 H 2.134547 7.863797 3.942485 6.556776 4.534101 44 H 2.799660 5.165072 2.694386 3.631112 2.580060 45 H 4.099121 4.604426 3.798659 2.526057 3.094565 46 H 4.288512 7.319738 6.177150 2.624153 3.062930 47 H 4.442088 8.545832 6.759369 3.894075 2.514814 48 H 3.111739 7.776606 5.647110 3.725567 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709140 2.464196 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753675 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866677 10.172204 7.450031 5.536424 42 H 11.070713 12.231001 13.937777 11.671732 9.566026 43 H 9.655815 11.097077 13.091925 11.581365 9.260949 44 H 5.955805 7.009152 8.973054 8.261349 6.070394 45 H 4.829094 5.474616 7.277584 6.600955 4.538245 46 H 5.804376 6.861045 8.438311 6.353473 4.009315 47 H 5.388484 6.968883 8.867548 7.527570 5.133080 48 H 6.710690 8.105468 9.918250 8.070917 5.680740 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966489 4.506679 0.000000 45 H 4.552400 7.169196 6.066692 1.778074 0.000000 46 H 3.522736 6.479676 6.126821 4.755437 4.377615 47 H 4.896007 6.910712 6.020185 4.915416 4.848546 48 H 3.518285 5.183656 4.622081 4.442295 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927347164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000015 -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 3.89D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2078 976. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000244 -0.000002899 -0.000001136 2 9 -0.000000936 -0.000001352 -0.000000309 3 9 0.000001034 0.000002921 0.000000934 4 8 0.000000474 0.000000897 0.000000164 5 7 -0.000002065 0.000000665 0.000000759 6 7 -0.000001940 0.000001498 0.000001590 7 7 -0.000003245 0.000002322 0.000002152 8 7 0.000000758 -0.000000930 -0.000000754 9 7 0.000001254 0.000001259 0.000000212 10 6 -0.000002537 0.000002047 0.000001166 11 6 -0.000002091 0.000001405 0.000000877 12 6 -0.000001606 -0.000000306 0.000000296 13 6 -0.000000098 -0.000000141 0.000000015 14 6 0.000000405 -0.000001163 -0.000000564 15 6 0.000001846 -0.000000849 -0.000000923 16 6 0.000000238 -0.000001461 -0.000000974 17 6 0.000000120 -0.000002584 -0.000001196 18 6 0.000000270 -0.000001568 -0.000000345 19 6 0.000001399 0.000000611 0.000000085 20 6 0.000000666 -0.000000920 -0.000000575 21 6 0.000000168 -0.000001362 -0.000000643 22 6 0.000000131 -0.000000689 -0.000000361 23 6 0.000000907 0.000000243 -0.000000259 24 6 0.000001455 0.000000620 -0.000000284 25 6 0.000001147 0.000000156 -0.000000299 26 6 -0.000000039 0.000000387 0.000000176 27 6 0.000000514 0.000001500 0.000000424 28 6 0.000000606 0.000001823 0.000000592 29 6 0.000000045 0.000001181 0.000000512 30 6 -0.000000431 0.000000113 0.000000143 31 6 -0.000000583 -0.000000234 0.000000057 32 1 -0.000002892 0.000002923 0.000002015 33 1 -0.000002642 0.000000776 0.000001094 34 1 0.000000493 0.000000545 0.000000134 35 1 0.000000170 -0.000001785 -0.000000740 36 1 0.000000049 -0.000003260 -0.000001420 37 1 -0.000000192 -0.000002267 -0.000000852 38 1 0.000000079 -0.000001239 -0.000000493 39 1 0.000001838 0.000001487 0.000000120 40 1 0.000001528 0.000000493 -0.000000202 41 1 0.000000882 0.000002012 0.000000613 42 1 0.000000132 0.000001522 0.000000582 43 1 -0.000000803 -0.000000460 0.000000038 44 1 -0.000001853 -0.000000904 0.000000209 45 1 -0.000001454 -0.000000597 0.000000210 46 1 0.000002286 -0.000000224 -0.000000709 47 1 0.000002324 -0.000001597 -0.000001322 48 1 0.000001943 -0.000000611 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 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 0.000000629 RMS 0.000000136 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 75 121 DE= -7.28D-12 DEPred=-3.49D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00231 0.00316 0.00411 0.00564 Eigenvalues --- 0.00719 0.01007 0.01192 0.01547 0.01633 Eigenvalues --- 0.01736 0.01829 0.01907 0.02083 0.02099 Eigenvalues --- 0.02146 0.02151 0.02173 0.02188 0.02201 Eigenvalues --- 0.02202 0.02212 0.02228 0.02234 0.02251 Eigenvalues --- 0.02265 0.02271 0.02278 0.02344 0.02415 Eigenvalues --- 0.02499 0.02911 0.03095 0.03716 0.04508 Eigenvalues --- 0.04709 0.04908 0.05189 0.05434 0.05570 Eigenvalues --- 0.05671 0.05913 0.06563 0.06890 0.07188 Eigenvalues --- 0.07782 0.08717 0.09028 0.09589 0.12805 Eigenvalues --- 0.14201 0.14733 0.15510 0.15940 0.15975 Eigenvalues --- 0.15991 0.15995 0.16000 0.16003 0.16009 Eigenvalues --- 0.16011 0.16037 0.16224 0.17425 0.17831 Eigenvalues --- 0.18889 0.19929 0.21864 0.21965 0.22385 Eigenvalues --- 0.22901 0.22996 0.23039 0.23633 0.23918 Eigenvalues --- 0.24355 0.24527 0.24679 0.24856 0.25030 Eigenvalues --- 0.25045 0.25302 0.25601 0.25793 0.27626 Eigenvalues --- 0.27964 0.29359 0.30337 0.30862 0.31393 Eigenvalues --- 0.33461 0.33975 0.34313 0.34567 0.34615 Eigenvalues --- 0.34673 0.34846 0.35032 0.35377 0.35482 Eigenvalues --- 0.35495 0.35530 0.35545 0.35582 0.35633 Eigenvalues --- 0.35816 0.35949 0.36156 0.36806 0.37416 Eigenvalues --- 0.38940 0.39832 0.40428 0.42537 0.42650 Eigenvalues --- 0.43294 0.43634 0.45633 0.45864 0.46002 Eigenvalues --- 0.46630 0.46965 0.47196 0.47576 0.48074 Eigenvalues --- 0.48541 0.49800 0.50220 0.51630 0.52788 Eigenvalues --- 0.53059 0.53712 0.54461 0.56375 0.60095 Eigenvalues --- 0.64759 0.68081 1.30122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.84535925D-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: 0.37287 0.62713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 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0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 -0.00000 0.00000 0.02602 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 0.00000 -0.00000 -0.01956 D106 3.10939 -0.00000 -0.00000 0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 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 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.242595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947480 6.664923 2 9 0 -2.011507 10.803136 2.889733 3 9 0 2.350437 9.529465 -0.057387 4 8 0 1.107026 8.410682 4.442219 5 7 0 1.134167 11.170703 5.057502 6 7 0 2.182716 10.901432 5.860910 7 7 0 2.701736 12.555613 4.412703 8 7 0 -0.483063 7.355949 6.490670 9 7 0 3.712685 4.224975 12.039362 10 6 0 3.095484 11.756044 5.439312 11 6 0 1.462211 12.152989 4.199060 12 6 0 -0.086750 10.392947 5.137921 13 6 0 -0.044993 9.172812 4.182698 14 6 0 -1.330243 8.307955 4.366116 15 6 0 -1.303572 7.079373 3.446963 16 6 0 -1.463249 7.860840 5.798747 17 6 0 -2.194702 7.255949 8.035824 18 6 0 -0.876000 7.013150 7.769671 19 6 0 2.938079 4.698273 11.320496 20 6 0 0.107474 6.424447 8.696820 21 6 0 -0.142991 6.372022 10.074299 22 6 0 0.779603 5.803823 10.938404 23 6 0 1.975766 5.285757 10.427670 24 6 0 2.242403 5.340230 9.055332 25 6 0 1.310174 5.907518 8.199279 26 6 0 0.061081 9.664469 2.744107 27 6 0 1.175294 9.353174 1.965817 28 6 0 1.265842 9.842494 0.671815 29 6 0 0.286641 10.641012 0.103424 30 6 0 -0.829850 10.957611 0.870881 31 6 0 -0.920229 10.467500 2.162849 32 1 0 4.075907 11.808821 5.890950 33 1 0 0.774558 12.537130 3.457951 34 1 0 0.973777 7.975263 5.303789 35 1 0 -2.195499 8.928244 4.118764 36 1 0 -2.751217 7.051445 8.938379 37 1 0 -1.057084 6.792582 10.479347 38 1 0 0.584399 5.766370 12.004039 39 1 0 3.171393 4.937469 8.667879 40 1 0 1.505814 5.947201 7.134015 41 1 0 1.965611 8.736369 2.373619 42 1 0 0.400005 11.002639 -0.911414 43 1 0 -1.629127 11.578421 0.483679 44 1 0 -0.935020 11.038170 4.903694 45 1 0 -0.171303 10.052922 6.171593 46 1 0 -0.415641 6.478941 3.655556 47 1 0 -2.191437 6.465188 3.611194 48 1 0 -1.283111 7.386006 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828278 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660527 4.226026 4.800438 0.000000 5 N 5.455290 3.837916 5.507728 2.827901 0.000000 6 N 5.987588 5.140921 6.077555 3.061638 1.348120 7 N 7.641807 5.254072 5.409500 4.441219 2.188838 8 N 2.555509 5.214018 7.458549 2.799464 4.384262 9 N 9.343828 12.639394 13.278730 9.056831 10.180288 10 C 7.260383 5.787032 5.977161 4.017412 2.082106 11 C 6.584053 3.950083 5.078304 3.766980 1.345147 12 C 4.072489 2.987858 5.803164 2.416294 1.449831 13 C 4.022184 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723272 3.831199 5.624518 2.928123 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272144 17 C 1.716959 6.252867 9.556528 5.014859 5.939450 18 C 2.539534 6.282289 8.832020 4.117940 5.355546 19 C 8.188716 11.525863 12.375054 8.027791 9.185398 20 C 3.984517 7.575306 9.555531 4.800611 6.068416 21 C 4.696665 8.645468 10.901271 6.118742 7.058805 22 C 6.071687 9.877476 11.715603 7.007378 7.969575 23 C 6.755367 10.156786 11.317502 6.807752 8.011216 24 C 6.293535 9.271121 10.030105 5.656639 7.155784 25 C 4.977567 7.949335 9.075968 4.519138 6.132117 26 C 5.240824 2.369259 3.620463 2.355752 2.961765 27 C 6.417437 3.621010 2.346358 2.650570 3.586589 28 C 7.575749 4.072224 1.343901 4.036242 4.584292 29 C 7.801852 3.615423 2.349607 4.946974 5.053886 30 C 6.868942 2.344342 3.607701 4.795080 4.629316 31 C 5.549081 1.353477 4.062833 3.679102 3.618571 32 H 8.065727 6.861145 6.599654 4.739243 3.123406 33 H 6.731960 3.330430 4.887437 4.255219 2.134246 34 H 4.165585 4.768275 5.749169 0.974498 3.208928 35 H 2.834424 2.249353 6.202197 3.358447 4.122685 36 H 2.452826 7.156010 10.634438 6.078571 6.864816 37 H 4.417731 8.636997 11.407213 6.614268 7.305199 38 H 6.771102 10.732116 12.757656 8.027867 8.818358 39 H 7.120635 9.729104 9.893971 5.846454 7.485874 40 H 4.918530 7.346127 8.078507 3.670632 5.633382 41 H 6.582504 4.511692 2.585901 2.263260 3.717594 42 H 8.834311 4.505986 2.589167 5.989950 6.016245 43 H 7.291836 2.556634 4.508647 5.761175 5.359280 44 H 4.094779 2.295671 6.138627 3.359553 2.079124 45 H 3.531307 3.836636 6.740429 2.705884 2.048142 46 H 4.207399 4.672466 5.544623 2.582437 5.136146 47 H 3.481069 4.401212 6.593702 3.918597 5.940818 48 H 4.619236 3.528223 4.881588 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480337 6.441847 0.000000 9 N 9.224377 11.339641 7.628584 0.000000 10 C 1.319565 1.359512 5.768205 10.032876 0.000000 11 C 2.201651 1.320671 5.661021 11.374901 2.088868 12 C 2.435518 3.602599 3.348186 10.005472 3.474979 13 C 3.281342 4.363572 2.969787 10.016407 4.256143 14 C 4.615345 5.856758 2.477450 10.048908 5.712103 15 C 5.708720 6.853054 3.164472 10.350833 6.722529 16 C 4.747855 6.427217 1.301705 8.885667 6.006984 17 C 6.097670 8.073942 2.308074 7.753215 7.414769 18 C 5.302626 7.401914 1.381215 6.860045 6.610469 19 C 8.298001 10.464762 6.488041 1.157927 9.188320 20 C 5.691432 7.916757 2.466481 5.385890 6.925712 21 C 6.608866 8.853414 3.731777 4.830893 7.807594 22 C 7.330435 9.584677 4.877065 3.508254 8.428063 23 C 7.241127 9.463491 5.082471 2.596093 8.246338 24 C 6.413646 8.592249 4.250739 3.508555 7.413907 25 C 5.582873 7.776360 2.869321 4.832105 6.708950 26 C 3.968107 4.256288 4.434195 11.372074 4.565787 27 C 4.310888 4.309628 5.216642 11.585037 4.639620 28 C 5.374823 4.839117 6.565108 12.913740 5.453283 29 C 6.067254 5.297949 7.223641 13.977479 6.132258 30 C 5.829159 5.250734 6.683880 13.809344 6.075878 31 C 4.846878 4.747704 5.348168 12.568951 5.340553 32 H 2.099626 2.152036 6.400933 9.769832 1.080737 33 H 3.229959 2.150793 6.133810 12.303053 3.150013 34 H 3.214713 4.975890 1.978540 8.181334 4.337546 35 H 5.108553 6.101403 3.321217 10.943639 6.142866 36 H 6.974017 8.972865 3.350899 7.706300 8.280135 37 H 6.979177 9.173081 4.068959 5.637104 8.202544 38 H 8.164650 10.402178 5.836392 3.487596 9.234575 39 H 6.665239 8.738605 4.893295 3.488200 7.544692 40 H 5.159786 7.246163 2.520733 5.647899 6.256335 41 H 4.110454 4.391625 4.985145 10.808863 4.448991 42 H 7.003762 6.004658 8.298735 14.987767 6.940097 43 H 6.625940 5.928617 7.431465 14.701766 6.849218 44 H 3.264236 3.971107 4.035035 10.905895 4.128824 45 H 2.521488 4.196607 2.733617 9.136796 3.756163 46 H 5.583321 6.871482 2.968427 9.613097 6.584649 47 H 6.623797 7.853587 3.464589 10.531440 7.699786 48 H 6.029631 6.830790 4.169467 11.308878 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435058 2.956858 2.518797 1.506663 2.483360 17 C 7.216285 4.762568 4.810634 3.914175 4.677920 18 C 6.680901 4.355691 4.268617 3.669747 4.344308 19 C 10.414692 8.933260 8.936911 8.922543 9.254932 20 C 7.408195 5.334086 5.287160 4.936561 5.475489 21 C 8.397302 6.367011 6.524186 6.143351 6.765270 22 C 9.284213 7.446894 7.594051 7.342826 7.879615 23 C 9.285375 7.636675 7.628390 7.536963 7.918421 24 C 8.402723 6.804484 6.607831 6.599995 6.859472 25 C 7.418273 5.607351 5.350846 5.237084 5.548822 26 C 3.205118 2.506567 1.523982 2.531170 3.006494 27 C 3.592862 3.568771 2.536965 3.623760 3.675425 28 C 4.221186 4.698788 3.806975 4.768891 4.683820 29 C 4.521314 5.054416 4.348111 5.121329 5.137442 30 C 4.214172 4.367914 3.843128 4.414491 4.679887 31 C 3.558518 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460882 5.181552 6.618734 7.568325 33 H 1.081515 2.856864 3.537732 4.810495 5.840022 34 H 4.348837 2.645265 1.931026 2.509666 3.071928 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138788 5.719135 5.868591 4.950109 5.679094 37 H 8.632660 6.514216 6.807174 6.304171 7.042545 38 H 10.123100 8.306577 8.554143 8.274260 8.860697 39 H 8.657677 7.268998 6.957019 7.080259 7.202154 40 H 6.864959 5.126920 4.638948 4.612770 4.771668 41 H 3.906269 3.820707 2.739667 3.875078 3.819065 42 H 5.344954 6.099436 5.431046 6.173119 6.106525 43 H 4.867295 5.044427 4.688195 5.085134 5.397080 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001379 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236328 5.758811 10.319625 6.777513 27 C 4.886750 7.252601 6.585457 10.596487 7.417822 28 C 6.136800 8.537810 7.935504 11.943776 8.799179 29 C 6.574814 8.974335 8.560635 12.967998 9.573817 30 C 5.854489 8.179335 7.946962 12.750335 9.092495 31 C 4.506585 6.813969 6.585662 11.490563 7.752112 32 H 6.802743 8.040501 7.144889 9.018565 7.253471 33 H 5.688127 7.593701 7.199279 11.311415 8.078096 34 H 2.489412 4.245078 3.229228 7.127265 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734903 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027394 2.685767 4.597589 2.150692 41 H 4.924950 7.180558 6.337319 9.864001 6.984306 42 H 7.639953 10.041078 9.638747 13.993087 10.647233 43 H 6.488287 8.720007 8.631024 13.624698 9.850630 44 H 3.342989 5.069737 4.941467 9.816849 6.063088 45 H 2.571646 3.923334 3.505804 8.053056 4.429482 46 H 2.756881 4.791194 4.174117 8.553918 5.068625 47 H 2.695086 4.494737 4.395858 9.426943 5.581240 48 H 3.437676 5.711747 5.399178 10.229330 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038256 9.086658 9.048551 7.955423 6.740462 27 C 8.739144 9.657214 9.422717 8.216061 7.123679 28 C 10.121052 11.043104 10.790947 9.565950 8.494040 29 C 10.854825 11.875951 11.752530 10.585837 9.433794 30 C 10.305450 11.423961 11.461833 10.391291 9.153610 31 C 8.942488 10.082147 10.175683 9.154095 7.887118 32 H 8.053465 8.508960 8.218441 7.430862 6.913974 33 H 9.089913 10.064523 10.129279 9.234750 8.168160 34 H 5.155126 6.041667 5.872953 4.756772 3.573878 35 H 6.798195 8.069741 8.394608 7.545761 6.169695 36 H 2.924854 4.245392 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130278 8.762109 7.500377 6.509249 42 H 11.934126 12.945655 12.796116 11.610053 10.478235 43 H 11.013409 12.183974 12.307551 11.286142 10.016443 44 H 7.009665 8.170437 8.489831 7.732957 6.498105 45 H 5.364787 6.456124 6.741658 6.029211 4.846716 46 H 6.425421 7.411091 7.280387 6.125311 4.893913 47 H 6.780600 7.934260 8.075951 7.110774 5.798518 48 H 7.825693 8.926539 8.915954 7.805382 6.523552 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463554 6.245181 7.015538 7.070509 33 H 3.044798 3.539014 3.907042 3.884092 3.429567 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287381 8.326589 9.605353 10.008497 9.167023 37 H 8.326582 9.166261 10.530225 11.147906 10.474814 38 H 10.060585 10.676152 12.062274 12.863726 12.365124 39 H 8.192048 8.270460 9.572222 10.686538 10.632273 40 H 5.930989 6.198401 7.549233 8.540929 8.353824 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347476 3.694254 4.800373 5.516673 5.290035 47 H 4.007627 4.731026 5.656758 5.990228 5.435540 48 H 2.667863 3.178203 3.938773 4.281109 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966299 4.925183 0.000000 35 H 2.796646 7.125230 4.720378 3.515219 0.000000 36 H 7.805752 8.861663 8.518152 5.285761 5.201911 37 H 9.093289 8.518429 9.254985 5.684148 6.805443 38 H 11.009703 9.277483 10.904814 7.065704 8.938838 39 H 9.467737 7.466254 9.520662 5.037342 8.088526 40 H 7.143619 6.519906 7.581249 2.783133 5.628327 41 H 3.371841 5.124932 4.127973 3.185735 4.516324 42 H 3.388286 7.773953 4.646106 6.937072 6.028470 43 H 2.134547 7.863782 3.942475 6.556776 4.534100 44 H 2.799663 5.165071 2.694384 3.631113 2.580060 45 H 4.099122 4.604426 3.798658 2.526056 3.094572 46 H 4.288519 7.319741 6.177157 2.624145 3.062930 47 H 4.442091 8.545835 6.759370 3.894070 2.514813 48 H 3.111745 7.776603 5.647114 3.725559 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304709 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866669 10.172199 7.450051 5.536447 42 H 11.070708 12.230991 13.937770 11.671749 9.566044 43 H 9.655804 11.097066 13.091918 11.581380 9.260964 44 H 5.955773 7.009125 8.973038 8.261372 6.070417 45 H 4.829070 5.474593 7.277570 6.600978 4.538272 46 H 5.804386 6.861046 8.438306 6.353450 4.009291 47 H 5.388502 6.968893 8.867551 7.527545 5.133054 48 H 6.710700 8.105470 9.918247 8.070899 5.680724 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966493 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522741 6.479687 6.126830 4.755436 4.377612 47 H 4.896008 6.910717 6.020190 4.915415 4.848548 48 H 3.518282 5.183664 4.622090 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927101024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000005 0.000008 -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 2940. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2820 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000054 -0.000002935 -0.000001226 2 9 -0.000000993 -0.000001304 -0.000000279 3 9 0.000001014 0.000002899 0.000000917 4 8 0.000000440 0.000000872 0.000000264 5 7 -0.000001993 0.000000674 0.000000956 6 7 -0.000002208 0.000001566 0.000001113 7 7 -0.000002860 0.000002257 0.000001767 8 7 0.000000553 -0.000000833 -0.000000520 9 7 0.000001271 0.000001259 0.000000158 10 6 -0.000002504 0.000002110 0.000001637 11 6 -0.000002637 0.000001076 0.000001188 12 6 -0.000001292 -0.000000136 0.000000288 13 6 -0.000000126 -0.000000060 0.000000024 14 6 0.000000527 -0.000001013 -0.000000623 15 6 0.000001818 -0.000000898 -0.000000895 16 6 0.000000574 -0.000001674 -0.000000646 17 6 0.000000131 -0.000002672 -0.000001095 18 6 0.000000554 -0.000001467 -0.000000961 19 6 0.000001201 0.000000737 0.000000007 20 6 0.000000587 -0.000000922 -0.000000529 21 6 0.000000174 -0.000001446 -0.000000627 22 6 0.000000285 -0.000000855 -0.000000442 23 6 0.000000969 0.000000198 -0.000000180 24 6 0.000001389 0.000000744 -0.000000160 25 6 0.000001233 0.000000171 -0.000000305 26 6 0.000000007 0.000000385 0.000000122 27 6 0.000000447 0.000001482 0.000000511 28 6 0.000000586 0.000001839 0.000000573 29 6 0.000000063 0.000001187 0.000000475 30 6 -0.000000449 0.000000113 0.000000180 31 6 -0.000000449 -0.000000288 0.000000012 32 1 -0.000002796 0.000002945 0.000002010 33 1 -0.000002600 0.000000845 0.000001042 34 1 0.000000507 0.000000555 0.000000083 35 1 0.000000125 -0.000001771 -0.000000754 36 1 0.000000006 -0.000003307 -0.000001359 37 1 -0.000000272 -0.000002300 -0.000000857 38 1 0.000000035 -0.000001307 -0.000000527 39 1 0.000001864 0.000001579 0.000000132 40 1 0.000001541 0.000000572 -0.000000171 41 1 0.000000862 0.000002023 0.000000601 42 1 0.000000129 0.000001509 0.000000583 43 1 -0.000000813 -0.000000451 0.000000042 44 1 -0.000001861 -0.000000930 0.000000174 45 1 -0.000001502 -0.000000589 0.000000150 46 1 0.000002268 -0.000000198 -0.000000714 47 1 0.000002303 -0.000001620 -0.000001320 48 1 0.000001951 -0.000000617 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 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 0.000000154 RMS 0.000000038 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 107 122 DE= 4.09D-11 DEPred=-4.24D-11 R=-9.65D-01 Trust test=-9.65D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00180 0.00239 0.00328 0.00405 0.00576 Eigenvalues --- 0.00716 0.01007 0.01178 0.01415 0.01609 Eigenvalues --- 0.01741 0.01827 0.01908 0.02079 0.02098 Eigenvalues --- 0.02149 0.02152 0.02177 0.02186 0.02201 Eigenvalues --- 0.02202 0.02212 0.02228 0.02234 0.02252 Eigenvalues --- 0.02265 0.02270 0.02279 0.02318 0.02418 Eigenvalues --- 0.02499 0.02883 0.03096 0.03675 0.04504 Eigenvalues --- 0.04718 0.04893 0.05149 0.05446 0.05569 Eigenvalues --- 0.05672 0.05853 0.06534 0.06892 0.07167 Eigenvalues --- 0.07729 0.08746 0.09039 0.09663 0.12818 Eigenvalues --- 0.14309 0.14585 0.15498 0.15933 0.15976 Eigenvalues --- 0.15993 0.15996 0.16000 0.16003 0.16009 Eigenvalues --- 0.16012 0.16038 0.16228 0.17342 0.17831 Eigenvalues --- 0.19099 0.19904 0.21671 0.21955 0.22075 Eigenvalues --- 0.22904 0.22997 0.23004 0.23450 0.23914 Eigenvalues --- 0.24342 0.24521 0.24633 0.24839 0.25030 Eigenvalues --- 0.25049 0.25307 0.25610 0.25810 0.27443 Eigenvalues --- 0.27688 0.29363 0.30310 0.30684 0.31307 Eigenvalues --- 0.33465 0.33825 0.34194 0.34567 0.34609 Eigenvalues --- 0.34687 0.34700 0.35002 0.35376 0.35483 Eigenvalues --- 0.35493 0.35518 0.35545 0.35579 0.35643 Eigenvalues --- 0.35814 0.35941 0.36156 0.36401 0.37413 Eigenvalues --- 0.38937 0.39837 0.40584 0.42536 0.42659 Eigenvalues --- 0.43332 0.43716 0.45633 0.45866 0.45948 Eigenvalues --- 0.46717 0.46950 0.47171 0.47555 0.48071 Eigenvalues --- 0.48538 0.49670 0.50142 0.51735 0.52696 Eigenvalues --- 0.52870 0.53697 0.54550 0.56338 0.60082 Eigenvalues --- 0.64619 0.67898 1.30178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.09235301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82412 0.17588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 -0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 -0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 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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 0.000007 0.000004 NO Predicted change in Energy=-2.059961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947467 6.664919 2 9 0 -2.011507 10.803138 2.889733 3 9 0 2.350436 9.529465 -0.057387 4 8 0 1.107023 8.410681 4.442218 5 7 0 1.134169 11.170699 5.057506 6 7 0 2.182715 10.901425 5.860916 7 7 0 2.701744 12.555603 4.412709 8 7 0 -0.483064 7.355951 6.490669 9 7 0 3.712692 4.224991 12.039363 10 6 0 3.095487 11.756033 5.439319 11 6 0 1.462218 12.152983 4.199063 12 6 0 -0.086751 10.392946 5.137922 13 6 0 -0.044995 9.172812 4.182698 14 6 0 -1.330246 8.307957 4.366115 15 6 0 -1.303578 7.079376 3.446959 16 6 0 -1.463252 7.860837 5.798745 17 6 0 -2.194706 7.255937 8.035819 18 6 0 -0.876002 7.013147 7.769669 19 6 0 2.938084 4.698286 11.320497 20 6 0 0.107474 6.424447 8.696818 21 6 0 -0.142991 6.372024 10.074297 22 6 0 0.779605 5.803829 10.938403 23 6 0 1.975770 5.285766 10.427670 24 6 0 2.242406 5.340237 9.055331 25 6 0 1.310176 5.907521 8.199278 26 6 0 0.061079 9.664470 2.744108 27 6 0 1.175293 9.353174 1.965817 28 6 0 1.265841 9.842494 0.671816 29 6 0 0.286642 10.641015 0.103425 30 6 0 -0.829849 10.957614 0.870882 31 6 0 -0.920230 10.467502 2.162849 32 1 0 4.075909 11.808806 5.890959 33 1 0 0.774568 12.537125 3.457951 34 1 0 0.973775 7.975263 5.303789 35 1 0 -2.195502 8.928247 4.118766 36 1 0 -2.751221 7.051428 8.938373 37 1 0 -1.057084 6.792583 10.479345 38 1 0 0.584402 5.766378 12.004038 39 1 0 3.171397 4.937477 8.667879 40 1 0 1.505815 5.947203 7.134014 41 1 0 1.965608 8.736368 2.373619 42 1 0 0.400007 11.002642 -0.911413 43 1 0 -1.629125 11.578425 0.483680 44 1 0 -0.935018 11.038172 4.903693 45 1 0 -0.171307 10.052921 6.171594 46 1 0 -0.415648 6.478942 3.655550 47 1 0 -2.191443 6.465192 3.611190 48 1 0 -1.283119 7.386011 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828285 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660529 4.226026 4.800437 0.000000 5 N 5.455297 3.837918 5.507729 2.827899 0.000000 6 N 5.987593 5.140923 6.077558 3.061637 1.348119 7 N 7.641816 5.254077 5.409499 4.441214 2.188838 8 N 2.555509 5.214017 7.458547 2.799461 4.384256 9 N 9.343828 12.639391 13.278725 9.056827 10.180274 10 C 7.260388 5.787036 5.977163 4.017409 2.082106 11 C 6.584062 3.950088 5.078301 3.766976 1.345147 12 C 4.072497 2.987858 5.803164 2.416294 1.449831 13 C 4.022187 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723268 3.831197 5.624518 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957838 4.272144 17 C 1.716959 6.252871 9.556528 5.014859 5.939454 18 C 2.539534 6.282291 8.832019 4.117938 5.355544 19 C 8.188716 11.525860 12.375050 8.027788 9.185385 20 C 3.984517 7.575306 9.555528 4.800608 6.068410 21 C 4.696665 8.645467 10.901268 6.118739 7.058797 22 C 6.071687 9.877474 11.715599 7.007374 7.969565 23 C 6.755366 10.156784 11.317498 6.807749 8.011204 24 C 6.293535 9.271120 10.030101 5.656636 7.155773 25 C 4.977567 7.949335 9.075965 4.519135 6.132109 26 C 5.240827 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650569 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801856 3.615423 2.349607 4.946973 5.053888 30 C 6.868947 2.344342 3.607701 4.795079 4.629318 31 C 5.549086 1.353477 4.062833 3.679102 3.618574 32 H 8.065731 6.861149 6.599657 4.739240 3.123406 33 H 6.731972 3.330435 4.887431 4.255214 2.134246 34 H 4.165586 4.768276 5.749169 0.974499 3.208924 35 H 2.834425 2.249354 6.202199 3.358447 4.122685 36 H 2.452827 7.156016 10.634438 6.078571 6.864822 37 H 4.417731 8.636996 11.407210 6.614265 7.305192 38 H 6.771102 10.732114 12.757652 8.027864 8.818347 39 H 7.120635 9.729103 9.893967 5.846451 7.485863 40 H 4.918530 7.346127 8.078504 3.670630 5.633376 41 H 6.582505 4.511691 2.585901 2.263259 3.717594 42 H 8.834314 4.505986 2.589167 5.989950 6.016247 43 H 7.291841 2.556634 4.508647 5.761175 5.359283 44 H 4.094791 2.295671 6.138625 3.359553 2.079124 45 H 3.531314 3.836636 6.740429 2.705886 2.048142 46 H 4.207394 4.672464 5.544620 2.582438 5.136145 47 H 3.481061 4.401211 6.593701 3.918599 5.940818 48 H 4.619232 3.528220 4.881589 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480329 6.441840 0.000000 9 N 9.224359 11.339619 7.628584 0.000000 10 C 1.319565 1.359512 5.768196 10.032852 0.000000 11 C 2.201651 1.320671 5.661015 11.374884 2.088868 12 C 2.435517 3.602599 3.348183 10.005465 3.474979 13 C 3.281342 4.363571 2.969785 10.016403 4.256143 14 C 4.615344 5.856758 2.477450 10.048909 5.712102 15 C 5.708720 6.853053 3.164475 10.350840 6.722528 16 C 4.747853 6.427216 1.301705 8.885668 6.006982 17 C 6.097671 8.073946 2.308075 7.753215 7.414770 18 C 5.302621 7.401909 1.381215 6.860045 6.610463 19 C 8.297984 10.464742 6.488041 1.157927 9.188298 20 C 5.691422 7.916748 2.466481 5.385890 6.925700 21 C 6.608854 8.853403 3.731777 4.830893 7.807581 22 C 7.330421 9.584662 4.877064 3.508254 8.428046 23 C 7.241111 9.463473 5.082471 2.596093 8.246318 24 C 6.413631 8.592231 4.250739 3.508556 7.413888 25 C 5.582861 7.776347 2.869322 4.832105 6.708935 26 C 3.968109 4.256288 4.434194 11.372070 4.565789 27 C 4.310891 4.309626 5.216640 11.585033 4.639622 28 C 5.374826 4.839117 6.565106 12.913735 5.453285 29 C 6.067258 5.297952 7.223640 13.977475 6.132262 30 C 5.829163 5.250738 6.683879 13.809340 6.075882 31 C 4.846881 4.747707 5.348167 12.568948 5.340556 32 H 2.099626 2.152036 6.400923 9.769803 1.080737 33 H 3.229959 2.150793 6.133806 12.303039 3.150014 34 H 3.214708 4.975883 1.978538 8.181331 4.337540 35 H 5.108551 6.101404 3.321216 10.943639 6.142865 36 H 6.974019 8.972871 3.350899 7.706300 8.280138 37 H 6.979166 9.173073 4.068958 5.637104 8.202533 38 H 8.164635 10.402163 5.836392 3.487595 9.234558 39 H 6.665223 8.738586 4.893296 3.488201 7.544671 40 H 5.159776 7.246151 2.520735 5.647900 6.256321 41 H 4.110456 4.391621 4.985142 10.808859 4.448990 42 H 7.003766 6.004661 8.298734 14.987763 6.940101 43 H 6.625943 5.928623 7.431464 14.701762 6.849223 44 H 3.264236 3.971108 4.035035 10.905889 4.128824 45 H 2.521487 4.196608 2.733614 9.136790 3.756163 46 H 5.583321 6.871479 2.968432 9.613106 6.584647 47 H 6.623797 7.853586 3.464593 10.531449 7.699784 48 H 6.029633 6.830789 4.169470 11.308885 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956860 2.518797 1.506663 2.483359 17 C 7.216290 4.762574 4.810635 3.914175 4.677918 18 C 6.680899 4.355692 4.268617 3.669747 4.344309 19 C 10.414677 8.933253 8.936908 8.922544 9.254938 20 C 7.408188 5.334084 5.287158 4.936561 5.475492 21 C 8.397294 6.367007 6.524183 6.143350 6.765273 22 C 9.284202 7.446889 7.594048 7.342826 7.879619 23 C 9.285362 7.636669 7.628387 7.536964 7.918426 24 C 8.402710 6.804479 6.607828 6.599996 6.859478 25 C 7.418263 5.607348 5.350844 5.237085 5.548827 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592860 3.568771 2.536965 3.623760 3.675424 28 C 4.221184 4.698788 3.806975 4.768891 4.683819 29 C 4.521314 5.054416 4.348111 5.121330 5.137440 30 C 4.214175 4.367914 3.843129 4.414492 4.679886 31 C 3.558521 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537731 4.810496 5.840020 34 H 4.348832 2.645263 1.931026 2.509667 3.071932 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138796 5.719142 5.868593 4.950109 5.679092 37 H 8.632654 6.514213 6.807172 6.304170 7.042546 38 H 10.123089 8.306572 8.554140 8.274259 8.860701 39 H 8.657663 7.268994 6.957017 7.080261 7.202161 40 H 6.864950 5.126918 4.638948 4.612772 4.771674 41 H 3.906265 3.820706 2.739666 3.875078 3.819065 42 H 5.344955 6.099435 5.431047 6.173120 6.106523 43 H 4.867298 5.044427 4.688195 5.085135 5.397078 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001376 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758810 10.319622 6.777511 27 C 4.886750 7.252601 6.585456 10.596483 7.417820 28 C 6.136800 8.537811 7.935503 11.943772 8.799177 29 C 6.574815 8.974337 8.560634 12.967994 9.573816 30 C 5.854491 8.179338 7.946962 12.750332 9.092494 31 C 4.506586 6.813972 6.585663 11.490559 7.752111 32 H 6.802740 8.040501 7.144881 9.018538 7.253457 33 H 5.688130 7.593708 7.199279 11.311402 8.078092 34 H 2.489412 4.245078 3.229227 7.127262 3.829903 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776281 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337317 9.863997 6.984302 42 H 7.639954 10.041080 9.638747 13.993082 10.647232 43 H 6.488289 8.720011 8.631025 13.624695 9.850630 44 H 3.342993 5.069746 4.941470 9.816845 6.063088 45 H 2.571647 3.923340 3.505804 8.053051 4.429480 46 H 2.756881 4.791193 4.174119 8.553927 5.068630 47 H 2.695085 4.494734 4.395860 9.426952 5.581245 48 H 3.437677 5.711746 5.399179 10.229336 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086655 9.048548 7.955421 6.740460 27 C 8.739141 9.657211 9.422713 8.216058 7.123676 28 C 10.121049 11.043100 10.790943 9.565946 8.494038 29 C 10.854822 11.875948 11.752526 10.585834 9.433792 30 C 10.305448 11.423958 11.461830 10.391289 9.153608 31 C 8.942486 10.082144 10.175680 9.154093 7.887117 32 H 8.053449 8.508940 8.218417 7.430839 6.913956 33 H 9.089907 10.064515 10.129268 9.234739 8.168152 34 H 5.155123 6.041664 5.872950 4.756770 3.573875 35 H 6.798193 8.069740 8.394608 7.545761 6.169695 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130274 8.762105 7.500373 6.509245 42 H 11.934123 12.945651 12.796113 11.610050 10.478233 43 H 11.013408 12.183972 12.307549 11.286140 10.016442 44 H 7.009664 8.170434 8.489828 7.732954 6.498104 45 H 5.364783 6.456120 6.741653 6.029207 4.846714 46 H 6.425425 7.411097 7.280395 6.125319 4.893920 47 H 6.780604 7.934266 8.075958 7.110781 5.798524 48 H 7.825696 8.926543 8.915960 7.805389 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463556 6.245184 7.015543 7.070514 33 H 3.044797 3.539010 3.907037 3.884090 3.429568 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287383 8.326589 9.605354 10.008500 9.167027 37 H 8.326579 9.166259 10.530222 11.147904 10.474812 38 H 10.060582 10.676149 12.062270 12.863722 12.365121 39 H 8.192045 8.270456 9.572218 10.686535 10.632271 40 H 5.930988 6.198399 7.549231 8.540927 8.353824 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347474 3.694252 4.800370 5.516670 5.290032 47 H 4.007626 4.731026 5.656758 5.990227 5.435539 48 H 2.667862 3.178204 3.938773 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972031 4.165193 0.000000 34 H 4.434412 4.966293 4.925179 0.000000 35 H 2.796648 7.125229 4.720381 3.515220 0.000000 36 H 7.805756 8.861664 8.518162 5.285761 5.201912 37 H 9.093287 8.518415 9.254982 5.684145 6.805441 38 H 11.009700 9.277462 10.904806 7.065701 8.938837 39 H 9.467735 7.466230 9.520650 5.037339 8.088527 40 H 7.143618 6.519890 7.581242 2.783131 5.628329 41 H 3.371841 5.124932 4.127967 3.185735 4.516325 42 H 3.388286 7.773958 4.646104 6.937072 6.028472 43 H 2.134547 7.863788 3.942478 6.556776 4.534102 44 H 2.799662 5.165072 2.694386 3.631112 2.580061 45 H 4.099121 4.604426 3.798658 2.526056 3.094569 46 H 4.288516 7.319740 6.177154 2.624149 3.062930 47 H 4.442090 8.545833 6.759369 3.894074 2.514814 48 H 3.111743 7.776603 5.647112 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866666 10.172195 7.450047 5.536444 42 H 11.070710 12.230989 13.937767 11.671746 9.566043 43 H 9.655809 11.097065 13.091916 11.581378 9.260964 44 H 5.955784 7.009124 8.973035 8.261369 6.070417 45 H 4.829077 5.474589 7.277565 6.600975 4.538272 46 H 5.804383 6.861049 8.438311 6.353459 4.009299 47 H 5.388497 6.968896 8.867556 7.527554 5.133061 48 H 6.710697 8.105471 9.918250 8.070907 5.680730 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966491 4.506681 0.000000 45 H 4.552398 7.169195 6.066692 1.778073 0.000000 46 H 3.522740 6.479684 6.126827 4.755437 4.377613 47 H 4.896008 6.910717 6.020189 4.915416 4.848547 48 H 3.518284 5.183662 4.622087 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928219580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000012 -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 2.89D-15 for 378. 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 2.89D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3131 1480. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 -0.000000092 -0.000002840 -0.000001232 2 9 -0.000000986 -0.000001336 -0.000000271 3 9 0.000001052 0.000002901 0.000000892 4 8 0.000000441 0.000000863 0.000000260 5 7 -0.000001826 0.000000682 0.000000994 6 7 -0.000002256 0.000001425 0.000000901 7 7 -0.000002757 0.000002348 0.000001719 8 7 0.000000394 -0.000001045 -0.000000433 9 7 0.000001241 0.000001206 0.000000096 10 6 -0.000002635 0.000002209 0.000001761 11 6 -0.000002765 0.000000983 0.000001302 12 6 -0.000001308 -0.000000182 0.000000291 13 6 -0.000000131 0.000000029 -0.000000013 14 6 0.000000506 -0.000001122 -0.000000681 15 6 0.000001868 -0.000000857 -0.000000876 16 6 0.000000716 -0.000001618 -0.000000604 17 6 0.000000205 -0.000002608 -0.000001041 18 6 0.000000647 -0.000001439 -0.000001086 19 6 0.000001296 0.000000718 0.000000187 20 6 0.000000612 -0.000000931 -0.000000535 21 6 0.000000206 -0.000001435 -0.000000704 22 6 0.000000249 -0.000000855 -0.000000422 23 6 0.000000910 0.000000221 -0.000000279 24 6 0.000001387 0.000000736 -0.000000207 25 6 0.000001139 0.000000226 -0.000000267 26 6 -0.000000017 0.000000396 0.000000159 27 6 0.000000489 0.000001500 0.000000487 28 6 0.000000527 0.000001844 0.000000648 29 6 0.000000076 0.000001186 0.000000448 30 6 -0.000000449 0.000000092 0.000000162 31 6 -0.000000450 -0.000000288 0.000000055 32 1 -0.000002788 0.000002964 0.000001997 33 1 -0.000002592 0.000000854 0.000001029 34 1 0.000000489 0.000000540 0.000000076 35 1 0.000000107 -0.000001749 -0.000000765 36 1 0.000000001 -0.000003280 -0.000001343 37 1 -0.000000273 -0.000002281 -0.000000851 38 1 0.000000054 -0.000001311 -0.000000526 39 1 0.000001851 0.000001556 0.000000147 40 1 0.000001538 0.000000572 -0.000000157 41 1 0.000000866 0.000002039 0.000000590 42 1 0.000000119 0.000001504 0.000000584 43 1 -0.000000818 -0.000000466 0.000000030 44 1 -0.000001866 -0.000000925 0.000000161 45 1 -0.000001479 -0.000000579 0.000000151 46 1 0.000002266 -0.000000194 -0.000000714 47 1 0.000002284 -0.000001636 -0.000001314 48 1 0.000001951 -0.000000622 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 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 0.000000292 RMS 0.000000063 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 75 107 123 DE= -3.82D-11 DEPred=-2.06D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00235 0.00391 0.00601 0.00625 Eigenvalues --- 0.00716 0.01009 0.01155 0.01403 0.01617 Eigenvalues --- 0.01742 0.01827 0.01915 0.02090 0.02099 Eigenvalues --- 0.02151 0.02157 0.02183 0.02191 0.02201 Eigenvalues --- 0.02203 0.02212 0.02228 0.02234 0.02254 Eigenvalues --- 0.02267 0.02270 0.02279 0.02319 0.02417 Eigenvalues --- 0.02500 0.02961 0.03178 0.03704 0.04506 Eigenvalues --- 0.04769 0.04883 0.05147 0.05456 0.05569 Eigenvalues --- 0.05670 0.05844 0.06547 0.06913 0.07185 Eigenvalues --- 0.07722 0.08809 0.09070 0.09684 0.12804 Eigenvalues --- 0.14257 0.14721 0.15528 0.15937 0.15976 Eigenvalues --- 0.15992 0.15998 0.16001 0.16004 0.16008 Eigenvalues --- 0.16012 0.16054 0.16230 0.17492 0.17835 Eigenvalues --- 0.19111 0.19974 0.21608 0.21964 0.22047 Eigenvalues --- 0.22893 0.22979 0.23060 0.23375 0.23905 Eigenvalues --- 0.24326 0.24569 0.24633 0.24960 0.25027 Eigenvalues --- 0.25212 0.25302 0.25578 0.25810 0.27452 Eigenvalues --- 0.27667 0.29370 0.30379 0.30740 0.31202 Eigenvalues --- 0.33469 0.33843 0.34199 0.34567 0.34610 Eigenvalues --- 0.34670 0.34737 0.34998 0.35375 0.35484 Eigenvalues --- 0.35497 0.35508 0.35544 0.35579 0.35635 Eigenvalues --- 0.35821 0.35954 0.36155 0.36353 0.37392 Eigenvalues --- 0.38916 0.40028 0.40837 0.42539 0.42671 Eigenvalues --- 0.43436 0.43926 0.45663 0.45867 0.46018 Eigenvalues --- 0.46923 0.47027 0.47111 0.47509 0.48077 Eigenvalues --- 0.48669 0.49871 0.50228 0.52337 0.52525 Eigenvalues --- 0.52876 0.53683 0.55200 0.56447 0.60084 Eigenvalues --- 0.64509 0.67844 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.16149342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26739 0.73261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.077521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947477 6.664922 2 9 0 -2.011506 10.803137 2.889733 3 9 0 2.350435 9.529462 -0.057389 4 8 0 1.107025 8.410682 4.442219 5 7 0 1.134169 11.170702 5.057502 6 7 0 2.182717 10.901430 5.860910 7 7 0 2.701741 12.555609 4.412703 8 7 0 -0.483063 7.355951 6.490671 9 7 0 3.712687 4.224978 12.039363 10 6 0 3.095487 11.756040 5.439312 11 6 0 1.462215 12.152987 4.199060 12 6 0 -0.086749 10.392948 5.137921 13 6 0 -0.044993 9.172813 4.182698 14 6 0 -1.330244 8.307957 4.366117 15 6 0 -1.303576 7.079375 3.446963 16 6 0 -1.463250 7.860840 5.798747 17 6 0 -2.194703 7.255946 8.035823 18 6 0 -0.876001 7.013150 7.769671 19 6 0 2.938080 4.698276 11.320497 20 6 0 0.107475 6.424448 8.696820 21 6 0 -0.142996 6.372013 10.074298 22 6 0 0.779599 5.803815 10.938403 23 6 0 1.975767 5.285760 10.427670 24 6 0 2.242408 5.340242 9.055333 25 6 0 1.310180 5.907529 8.199281 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175293 9.353173 1.965816 28 6 0 1.265840 9.842491 0.671814 29 6 0 0.286640 10.641011 0.103423 30 6 0 -0.829850 10.957611 0.870881 31 6 0 -0.920229 10.467501 2.162848 32 1 0 4.075910 11.808816 5.890951 33 1 0 0.774563 12.537128 3.457949 34 1 0 0.973776 7.975264 5.303789 35 1 0 -2.195500 8.928247 4.118767 36 1 0 -2.751219 7.051440 8.938378 37 1 0 -1.057092 6.792565 10.479346 38 1 0 0.584391 5.766355 12.004037 39 1 0 3.171402 4.937488 8.667882 40 1 0 1.505823 5.947219 7.134018 41 1 0 1.965609 8.736367 2.373618 42 1 0 0.400004 11.002637 -0.911415 43 1 0 -1.629126 11.578421 0.483679 44 1 0 -0.935017 11.038172 4.903693 45 1 0 -0.171303 10.052923 6.171593 46 1 0 -0.415646 6.478942 3.655555 47 1 0 -2.191441 6.465192 3.611195 48 1 0 -1.283116 7.386009 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660528 4.226026 4.800438 0.000000 5 N 5.455294 3.837916 5.507729 2.827901 0.000000 6 N 5.987591 5.140921 6.077556 3.061638 1.348119 7 N 7.641812 5.254074 5.409501 4.441218 2.188838 8 N 2.555509 5.214018 7.458548 2.799463 4.384260 9 N 9.343829 12.639394 13.278730 9.056831 10.180285 10 C 7.260386 5.787034 5.977162 4.017412 2.082106 11 C 6.584058 3.950085 5.078304 3.766980 1.345147 12 C 4.072493 2.987858 5.803164 2.416294 1.449831 13 C 4.022185 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723270 3.831198 5.624518 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252869 9.556528 5.014859 5.939453 18 C 2.539534 6.282290 8.832020 4.117939 5.355547 19 C 8.188716 11.525863 12.375054 8.027791 9.185396 20 C 3.984517 7.575306 9.555530 4.800610 6.068416 21 C 4.696665 8.645471 10.901273 6.118745 7.058811 22 C 6.071687 9.877478 11.715605 7.007380 7.969579 23 C 6.755367 10.156786 11.317502 6.807752 8.011214 24 C 6.293536 9.271119 10.030101 5.656635 7.155775 25 C 4.977568 7.949332 9.075964 4.519133 6.132108 26 C 5.240825 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650570 3.586589 28 C 7.575750 4.072224 1.343901 4.036242 4.584292 29 C 7.801854 3.615424 2.349607 4.946974 5.053887 30 C 6.868944 2.344342 3.607701 4.795080 4.629317 31 C 5.549084 1.353477 4.062833 3.679102 3.618572 32 H 8.065730 6.861147 6.599656 4.739242 3.123406 33 H 6.731966 3.330432 4.887436 4.255218 2.134246 34 H 4.165585 4.768275 5.749169 0.974498 3.208926 35 H 2.834424 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156013 10.634438 6.078571 6.864821 37 H 4.417730 8.637003 11.407217 6.614273 7.305210 38 H 6.771101 10.732120 12.757660 8.027871 8.818366 39 H 7.120635 9.729100 9.893965 5.846448 7.485861 40 H 4.918531 7.346121 8.078500 3.670623 5.633367 41 H 6.582505 4.511691 2.585901 2.263260 3.717594 42 H 8.834312 4.505986 2.589167 5.989950 6.016246 43 H 7.291838 2.556634 4.508647 5.761175 5.359281 44 H 4.094785 2.295671 6.138626 3.359553 2.079124 45 H 3.531311 3.836636 6.740429 2.705885 2.048142 46 H 4.207396 4.672464 5.544621 2.582438 5.136146 47 H 3.481065 4.401211 6.593701 3.918598 5.940818 48 H 4.619234 3.528221 4.881588 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480335 6.441845 0.000000 9 N 9.224374 11.339637 7.628584 0.000000 10 C 1.319565 1.359512 5.768202 10.032871 0.000000 11 C 2.201651 1.320671 5.661019 11.374898 2.088868 12 C 2.435517 3.602599 3.348185 10.005472 3.474979 13 C 3.281342 4.363572 2.969786 10.016407 4.256143 14 C 4.615345 5.856759 2.477450 10.048909 5.712103 15 C 5.708720 6.853054 3.164473 10.350836 6.722529 16 C 4.747855 6.427217 1.301705 8.885668 6.006984 17 C 6.097672 8.073946 2.308074 7.753215 7.414771 18 C 5.302626 7.401914 1.381215 6.860045 6.610468 19 C 8.297998 10.464758 6.488042 1.157927 9.188316 20 C 5.691431 7.916756 2.466481 5.385890 6.925710 21 C 6.608872 8.853420 3.731778 4.830893 7.807599 22 C 7.330440 9.584681 4.877065 3.508254 8.428068 23 C 7.241124 9.463487 5.082471 2.596093 8.246334 24 C 6.413635 8.592237 4.250738 3.508556 7.413894 25 C 5.582862 7.776348 2.869320 4.832105 6.708937 26 C 3.968108 4.256289 4.434195 11.372074 4.565789 27 C 4.310889 4.309628 5.216641 11.585037 4.639622 28 C 5.374824 4.839119 6.565107 12.913740 5.453285 29 C 6.067255 5.297952 7.223641 13.977479 6.132261 30 C 5.829161 5.250736 6.683880 13.809344 6.075880 31 C 4.846879 4.747706 5.348168 12.568951 5.340555 32 H 2.099626 2.152036 6.400930 9.769826 1.080737 33 H 3.229959 2.150793 6.133809 12.303051 3.150014 34 H 3.214711 4.975888 1.978539 8.181334 4.337544 35 H 5.108552 6.101403 3.321217 10.943640 6.142866 36 H 6.974020 8.972869 3.350899 7.706300 8.280138 37 H 6.979189 9.173094 4.068961 5.637104 8.202556 38 H 8.164658 10.402188 5.836393 3.487596 9.234585 39 H 6.665222 8.738587 4.893295 3.488201 7.544672 40 H 5.159766 7.246144 2.520732 5.647900 6.256314 41 H 4.110455 4.391625 4.985144 10.808863 4.448992 42 H 7.003764 6.004660 8.298735 14.987767 6.940099 43 H 6.625941 5.928620 7.431464 14.701766 6.849220 44 H 3.264236 3.971108 4.035035 10.905895 4.128824 45 H 2.521487 4.196607 2.733617 9.136796 3.756163 46 H 5.583322 6.871481 2.968429 9.613101 6.584649 47 H 6.623797 7.853587 3.464591 10.531443 7.699786 48 H 6.029632 6.830790 4.169469 11.308881 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216288 4.762572 4.810635 3.914174 4.677919 18 C 6.680901 4.355693 4.268617 3.669747 4.344308 19 C 10.414690 8.933260 8.936911 8.922544 9.254934 20 C 7.408194 5.334087 5.287160 4.936561 5.475490 21 C 8.397308 6.367017 6.524189 6.143352 6.765270 22 C 9.284218 7.446898 7.594054 7.342827 7.879616 23 C 9.285372 7.636675 7.628390 7.536964 7.918423 24 C 8.402713 6.804479 6.607828 6.599995 6.859476 25 C 7.418264 5.607345 5.350843 5.237084 5.548826 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592862 3.568771 2.536965 3.623760 3.675424 28 C 4.221186 4.698788 3.806975 4.768891 4.683819 29 C 4.521315 5.054416 4.348111 5.121329 5.137441 30 C 4.214174 4.367914 3.843128 4.414491 4.679886 31 C 3.558520 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460882 5.181552 6.618733 7.568325 33 H 1.081515 2.856864 3.537732 4.810496 5.840021 34 H 4.348836 2.645264 1.931026 2.509667 3.071930 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138793 5.719139 5.868592 4.950109 5.679092 37 H 8.632672 6.514226 6.807180 6.304173 7.042543 38 H 10.123108 8.306585 8.554147 8.274261 8.860697 39 H 8.657662 7.268990 6.957014 7.080259 7.202159 40 H 6.864943 5.126909 4.638941 4.612769 4.771674 41 H 3.906268 3.820707 2.739667 3.875079 3.819065 42 H 5.344956 6.099435 5.431046 6.173119 6.106524 43 H 4.867296 5.044427 4.688195 5.085134 5.397078 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001379 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319625 6.777513 27 C 4.886750 7.252601 6.585457 10.596487 7.417822 28 C 6.136800 8.537810 7.935504 11.943776 8.799179 29 C 6.574814 8.974336 8.560635 12.967998 9.573817 30 C 5.854490 8.179337 7.946962 12.750335 9.092495 31 C 4.506585 6.813971 6.585663 11.490563 7.752112 32 H 6.802742 8.040503 7.144887 9.018559 7.253468 33 H 5.688129 7.593705 7.199281 11.311413 8.078096 34 H 2.489412 4.245078 3.229228 7.127265 3.829904 35 H 2.120821 4.259099 4.328715 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818109 2.734901 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636445 2.673580 3.405810 40 H 3.776279 4.027395 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.864001 6.984305 42 H 7.639953 10.041079 9.638747 13.993086 10.647233 43 H 6.488288 8.720009 8.631025 13.624698 9.850630 44 H 3.342991 5.069742 4.941469 9.816850 6.063090 45 H 2.571647 3.923338 3.505805 8.053056 4.429483 46 H 2.756881 4.791193 4.174118 8.553922 5.068627 47 H 2.695085 4.494735 4.395858 9.426946 5.581242 48 H 3.437676 5.711746 5.399178 10.229333 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086661 9.048551 7.955420 6.740458 27 C 8.739146 9.657217 9.422717 8.216058 7.123675 28 C 10.121054 11.043106 10.790947 9.565946 8.494036 29 C 10.854827 11.875953 11.752530 10.585834 9.433791 30 C 10.305453 11.423964 11.461833 10.391288 9.153606 31 C 8.942491 10.082149 10.175683 9.154093 7.887115 32 H 8.053470 8.508964 8.218436 7.430847 6.913960 33 H 9.089919 10.064528 10.129277 9.234742 8.168152 34 H 5.155128 6.041669 5.872953 4.756769 3.573873 35 H 6.798195 8.069742 8.394609 7.545761 6.169694 36 H 2.924852 4.245390 5.261180 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130280 8.762109 7.500373 6.509244 42 H 11.934128 12.945657 12.796116 11.610050 10.478232 43 H 11.013412 12.183977 12.307551 11.286139 10.016440 44 H 7.009671 8.170442 8.489832 7.732953 6.498101 45 H 5.364793 6.456130 6.741658 6.029206 4.846711 46 H 6.425421 7.411092 7.280391 6.125316 4.893918 47 H 6.780599 7.934260 8.075954 7.110779 5.798523 48 H 7.825694 8.926540 8.915957 7.805386 6.523556 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463556 6.245183 7.015541 7.070511 33 H 3.044799 3.539014 3.907041 3.884093 3.429568 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287382 8.326589 9.605353 10.008498 9.167025 37 H 8.326587 9.166266 10.530230 11.147911 10.474819 38 H 10.060589 10.676156 12.062278 12.863730 12.365128 39 H 8.192042 8.270454 9.572216 10.686532 10.632268 40 H 5.930982 6.198393 7.549226 8.540922 8.353818 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034987 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347475 3.694253 4.800372 5.516671 5.290033 47 H 4.007626 4.731026 5.656757 5.990227 5.435539 48 H 2.667862 3.178203 3.938773 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966298 4.925182 0.000000 35 H 2.796647 7.125230 4.720379 3.515220 0.000000 36 H 7.805754 8.861666 8.518158 5.285762 5.201911 37 H 9.093295 8.518441 9.254997 5.684152 6.805444 38 H 11.009707 9.277492 10.904823 7.065708 8.938839 39 H 9.467732 7.466232 9.520649 5.037337 8.088525 40 H 7.143613 6.519883 7.581235 2.783123 5.628326 41 H 3.371841 5.124933 4.127971 3.185735 4.516325 42 H 3.388286 7.773956 4.646106 6.937072 6.028471 43 H 2.134547 7.863785 3.942477 6.556776 4.534101 44 H 2.799663 5.165071 2.694385 3.631112 2.580060 45 H 4.099121 4.604426 3.798658 2.526056 3.094570 46 H 4.288517 7.319742 6.177157 2.624147 3.062930 47 H 4.442090 8.545835 6.759370 3.894072 2.514813 48 H 3.111743 7.776604 5.647113 3.725561 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709140 2.464196 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866673 10.172202 7.450045 5.536439 42 H 11.070709 12.230996 13.937775 11.671744 9.566038 43 H 9.655806 11.097072 13.091923 11.581375 9.260959 44 H 5.955779 7.009136 8.973046 8.261364 6.070408 45 H 4.829075 5.474604 7.277579 6.600970 4.538261 46 H 5.804384 6.861045 8.438306 6.353457 4.009298 47 H 5.388499 6.968889 8.867549 7.527553 5.133063 48 H 6.710698 8.105469 9.918247 8.070904 5.680728 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522741 6.479685 6.126828 4.755436 4.377612 47 H 4.896008 6.910716 6.020189 4.915415 4.848548 48 H 3.518283 5.183662 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926462223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000014 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 3.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2415 2074. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002966 -0.000001218 2 9 -0.000001000 -0.000001312 -0.000000284 3 9 0.000001000 0.000002900 0.000000929 4 8 0.000000421 0.000000895 0.000000224 5 7 -0.000002091 0.000000768 0.000000871 6 7 -0.000002007 0.000001439 0.000001308 7 7 -0.000003071 0.000002195 0.000001775 8 7 0.000000670 -0.000000886 -0.000000591 9 7 0.000001318 0.000001240 0.000000186 10 6 -0.000002578 0.000002150 0.000001557 11 6 -0.000002404 0.000001245 0.000001065 12 6 -0.000001404 -0.000000245 0.000000278 13 6 -0.000000082 -0.000000112 0.000000050 14 6 0.000000545 -0.000001081 -0.000000579 15 6 0.000001832 -0.000000900 -0.000000910 16 6 0.000000314 -0.000001460 -0.000000850 17 6 0.000000169 -0.000002668 -0.000001162 18 6 0.000000377 -0.000001517 -0.000000597 19 6 0.000001022 0.000000831 -0.000000119 20 6 0.000000597 -0.000000922 -0.000000547 21 6 0.000000212 -0.000001447 -0.000000630 22 6 0.000000392 -0.000000882 -0.000000484 23 6 0.000001015 0.000000176 -0.000000151 24 6 0.000001373 0.000000720 -0.000000062 25 6 0.000001252 0.000000134 -0.000000251 26 6 0.000000022 0.000000394 0.000000163 27 6 0.000000484 0.000001474 0.000000481 28 6 0.000000589 0.000001842 0.000000560 29 6 0.000000066 0.000001184 0.000000498 30 6 -0.000000449 0.000000110 0.000000166 31 6 -0.000000486 -0.000000242 -0.000000004 32 1 -0.000002822 0.000002930 0.000002013 33 1 -0.000002574 0.000000803 0.000001106 34 1 0.000000495 0.000000555 0.000000085 35 1 0.000000134 -0.000001764 -0.000000740 36 1 0.000000037 -0.000003304 -0.000001392 37 1 -0.000000270 -0.000002269 -0.000000853 38 1 0.000000042 -0.000001271 -0.000000553 39 1 0.000001827 0.000001565 0.000000128 40 1 0.000001534 0.000000555 -0.000000216 41 1 0.000000861 0.000002022 0.000000601 42 1 0.000000131 0.000001511 0.000000582 43 1 -0.000000809 -0.000000456 0.000000041 44 1 -0.000001850 -0.000000910 0.000000170 45 1 -0.000001490 -0.000000588 0.000000193 46 1 0.000002270 -0.000000198 -0.000000717 47 1 0.000002304 -0.000001621 -0.000001317 48 1 0.000001950 -0.000000616 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 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 0.000000130 RMS 0.000000027 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -3.23D-11 DEPred=-5.08D-12 R= 6.36D+00 Trust test= 6.36D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00235 0.00391 0.00601 0.00625 Eigenvalues --- 0.00716 0.01009 0.01155 0.01403 0.01617 Eigenvalues --- 0.01742 0.01827 0.01915 0.02090 0.02099 Eigenvalues --- 0.02151 0.02157 0.02183 0.02191 0.02201 Eigenvalues --- 0.02203 0.02212 0.02228 0.02234 0.02254 Eigenvalues --- 0.02267 0.02270 0.02279 0.02319 0.02417 Eigenvalues --- 0.02500 0.02961 0.03178 0.03704 0.04506 Eigenvalues --- 0.04769 0.04883 0.05147 0.05456 0.05569 Eigenvalues --- 0.05670 0.05844 0.06547 0.06913 0.07185 Eigenvalues --- 0.07722 0.08809 0.09070 0.09684 0.12804 Eigenvalues --- 0.14257 0.14721 0.15528 0.15937 0.15976 Eigenvalues --- 0.15992 0.15998 0.16001 0.16004 0.16008 Eigenvalues --- 0.16012 0.16054 0.16230 0.17492 0.17835 Eigenvalues --- 0.19111 0.19974 0.21608 0.21964 0.22047 Eigenvalues --- 0.22893 0.22979 0.23060 0.23375 0.23905 Eigenvalues --- 0.24326 0.24569 0.24633 0.24960 0.25027 Eigenvalues --- 0.25212 0.25302 0.25578 0.25810 0.27452 Eigenvalues --- 0.27667 0.29370 0.30379 0.30740 0.31202 Eigenvalues --- 0.33469 0.33843 0.34199 0.34567 0.34610 Eigenvalues --- 0.34670 0.34737 0.34998 0.35375 0.35484 Eigenvalues --- 0.35497 0.35508 0.35544 0.35579 0.35635 Eigenvalues --- 0.35821 0.35954 0.36155 0.36353 0.37392 Eigenvalues --- 0.38916 0.40028 0.40837 0.42539 0.42671 Eigenvalues --- 0.43436 0.43926 0.45663 0.45867 0.46018 Eigenvalues --- 0.46923 0.47027 0.47111 0.47509 0.48077 Eigenvalues --- 0.48669 0.49871 0.50228 0.52337 0.52525 Eigenvalues --- 0.52876 0.53683 0.55200 0.56447 0.60084 Eigenvalues --- 0.64509 0.67844 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.49399459D-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= 1.23784573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 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-3.11092 D102 0.02602 0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.914660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947469 6.664919 2 9 0 -2.011507 10.803138 2.889734 3 9 0 2.350436 9.529465 -0.057387 4 8 0 1.107024 8.410681 4.442219 5 7 0 1.134169 11.170700 5.057504 6 7 0 2.182716 10.901427 5.860913 7 7 0 2.701741 12.555607 4.412705 8 7 0 -0.483064 7.355950 6.490669 9 7 0 3.712690 4.224988 12.039364 10 6 0 3.095487 11.756037 5.439314 11 6 0 1.462215 12.152985 4.199062 12 6 0 -0.086750 10.392946 5.137922 13 6 0 -0.044994 9.172812 4.182698 14 6 0 -1.330245 8.307957 4.366116 15 6 0 -1.303576 7.079375 3.446960 16 6 0 -1.463251 7.860838 5.798746 17 6 0 -2.194705 7.255939 8.035820 18 6 0 -0.876002 7.013147 7.769669 19 6 0 2.938083 4.698283 11.320497 20 6 0 0.107474 6.424447 8.696819 21 6 0 -0.142991 6.372023 10.074298 22 6 0 0.779604 5.803828 10.938404 23 6 0 1.975769 5.285764 10.427670 24 6 0 2.242405 5.340235 9.055332 25 6 0 1.310175 5.907519 8.199279 26 6 0 0.061080 9.664470 2.744108 27 6 0 1.175293 9.353174 1.965817 28 6 0 1.265841 9.842494 0.671816 29 6 0 0.286642 10.641014 0.103425 30 6 0 -0.829849 10.957614 0.870883 31 6 0 -0.920229 10.467502 2.162850 32 1 0 4.075910 11.808811 5.890953 33 1 0 0.774563 12.537127 3.457952 34 1 0 0.973776 7.975263 5.303789 35 1 0 -2.195501 8.928246 4.118766 36 1 0 -2.751221 7.051429 8.938374 37 1 0 -1.057084 6.792583 10.479346 38 1 0 0.584400 5.766376 12.004039 39 1 0 3.171396 4.937475 8.667880 40 1 0 1.505814 5.947201 7.134015 41 1 0 1.965609 8.736368 2.373619 42 1 0 0.400006 11.002642 -0.911413 43 1 0 -1.629125 11.578425 0.483681 44 1 0 -0.935018 11.038171 4.903695 45 1 0 -0.171304 10.052920 6.171594 46 1 0 -0.415646 6.478942 3.655552 47 1 0 -2.191442 6.465192 3.611191 48 1 0 -1.283116 7.386011 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828283 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455297 3.837917 5.507729 2.827900 0.000000 6 N 5.987594 5.140921 6.077556 3.061637 1.348119 7 N 7.641815 5.254073 5.409499 4.441216 2.188838 8 N 2.555509 5.214017 7.458547 2.799462 4.384258 9 N 9.343828 12.639392 13.278727 9.056828 10.180278 10 C 7.260389 5.787033 5.977160 4.017410 2.082106 11 C 6.584060 3.950085 5.078302 3.766978 1.345147 12 C 4.072496 2.987858 5.803164 2.416294 1.449831 13 C 4.022186 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723268 3.831198 5.624517 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252871 9.556528 5.014860 5.939455 18 C 2.539534 6.282291 8.832019 4.117939 5.355546 19 C 8.188716 11.525861 12.375051 8.027789 9.185389 20 C 3.984517 7.575306 9.555529 4.800609 6.068413 21 C 4.696665 8.645467 10.901269 6.118740 7.058800 22 C 6.071687 9.877474 11.715601 7.007375 7.969568 23 C 6.755366 10.156785 11.317500 6.807750 8.011208 24 C 6.293535 9.271121 10.030103 5.656637 7.155777 25 C 4.977567 7.949335 9.075966 4.519136 6.132112 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650569 3.586589 28 C 7.575750 4.072224 1.343901 4.036242 4.584292 29 C 7.801855 3.615423 2.349607 4.946973 5.053887 30 C 6.868946 2.344342 3.607701 4.795079 4.629317 31 C 5.549085 1.353477 4.062833 3.679102 3.618572 32 H 8.065733 6.861146 6.599653 4.739241 3.123406 33 H 6.731969 3.330431 4.887435 4.255217 2.134246 34 H 4.165586 4.768276 5.749169 0.974499 3.208926 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452827 7.156015 10.634438 6.078572 6.864823 37 H 4.417731 8.636995 11.407211 6.614266 7.305195 38 H 6.771102 10.732114 12.757653 8.027864 8.818351 39 H 7.120634 9.729104 9.893969 5.846452 7.485867 40 H 4.918530 7.346128 8.078506 3.670631 5.633379 41 H 6.582505 4.511692 2.585901 2.263259 3.717594 42 H 8.834313 4.505986 2.589167 5.989950 6.016245 43 H 7.291840 2.556634 4.508647 5.761175 5.359281 44 H 4.094788 2.295671 6.138627 3.359553 2.079124 45 H 3.531314 3.836636 6.740429 2.705885 2.048143 46 H 4.207395 4.672464 5.544620 2.582438 5.136146 47 H 3.481062 4.401211 6.593701 3.918598 5.940818 48 H 4.619233 3.528221 4.881587 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480333 6.441843 0.000000 9 N 9.224365 11.339627 7.628584 0.000000 10 C 1.319565 1.359512 5.768200 10.032861 0.000000 11 C 2.201651 1.320671 5.661017 11.374889 2.088868 12 C 2.435517 3.602599 3.348184 10.005466 3.474979 13 C 3.281342 4.363571 2.969785 10.016404 4.256142 14 C 4.615345 5.856758 2.477450 10.048909 5.712102 15 C 5.708720 6.853053 3.164474 10.350838 6.722528 16 C 4.747855 6.427217 1.301705 8.885667 6.006984 17 C 6.097674 8.073947 2.308075 7.753215 7.414773 18 C 5.302625 7.401912 1.381215 6.860045 6.610467 19 C 8.297990 10.464749 6.488041 1.157927 9.188307 20 C 5.691428 7.916753 2.466481 5.385890 6.925706 21 C 6.608860 8.853408 3.731777 4.830893 7.807587 22 C 7.330427 9.584668 4.877064 3.508253 8.428054 23 C 7.241117 9.463480 5.082471 2.596093 8.246326 24 C 6.413637 8.592239 4.250739 3.508555 7.413896 25 C 5.582867 7.776353 2.869322 4.832105 6.708942 26 C 3.968107 4.256287 4.434194 11.372071 4.565787 27 C 4.310888 4.309626 5.216641 11.585034 4.639620 28 C 5.374824 4.839116 6.565107 12.913737 5.453282 29 C 6.067255 5.297949 7.223641 13.977476 6.132259 30 C 5.829160 5.250734 6.683879 13.809341 6.075879 31 C 4.846879 4.747704 5.348167 12.568948 5.340553 32 H 2.099626 2.152036 6.400928 9.769814 1.080737 33 H 3.229959 2.150793 6.133807 12.303043 3.150014 34 H 3.214710 4.975886 1.978539 8.181331 4.337543 35 H 5.108552 6.101403 3.321217 10.943639 6.142865 36 H 6.974022 8.972872 3.350899 7.706300 8.280141 37 H 6.979171 9.173077 4.068958 5.637104 8.202539 38 H 8.164641 10.402169 5.836392 3.487595 9.234566 39 H 6.665229 8.738594 4.893296 3.488200 7.544679 40 H 5.159781 7.246157 2.520735 5.647900 6.256328 41 H 4.110454 4.391623 4.985143 10.808860 4.448990 42 H 7.003763 6.004658 8.298734 14.987764 6.940097 43 H 6.625940 5.928618 7.431464 14.701763 6.849219 44 H 3.264236 3.971108 4.035034 10.905889 4.128824 45 H 2.521488 4.196608 2.733615 9.136790 3.756163 46 H 5.583322 6.871480 2.968431 9.613104 6.584648 47 H 6.623797 7.853586 3.464592 10.531447 7.699785 48 H 6.029632 6.830789 4.169470 11.308883 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216290 4.762573 4.810635 3.914175 4.677918 18 C 6.680900 4.355692 4.268617 3.669747 4.344309 19 C 10.414682 8.933254 8.936908 8.922544 9.254937 20 C 7.408191 5.334084 5.287158 4.936561 5.475491 21 C 8.397298 6.367008 6.524184 6.143351 6.765272 22 C 9.284206 7.446890 7.594049 7.342826 7.879618 23 C 9.285366 7.636670 7.628388 7.536964 7.918425 24 C 8.402715 6.804480 6.607829 6.599996 6.859477 25 C 7.418268 5.607349 5.350845 5.237085 5.548826 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592861 3.568771 2.536965 3.623760 3.675424 28 C 4.221185 4.698788 3.806975 4.768891 4.683819 29 C 4.521313 5.054416 4.348111 5.121329 5.137440 30 C 4.214172 4.367914 3.843129 4.414492 4.679886 31 C 3.558518 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181551 6.618733 7.568324 33 H 1.081515 2.856864 3.537731 4.810495 5.840020 34 H 4.348834 2.645264 1.931026 2.509667 3.071931 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138795 5.719141 5.868593 4.950109 5.679092 37 H 8.632656 6.514213 6.807172 6.304170 7.042546 38 H 10.123092 8.306573 8.554140 8.274260 8.860701 39 H 8.657668 7.268995 6.957018 7.080261 7.202160 40 H 6.864954 5.126919 4.638948 4.612772 4.771673 41 H 3.906267 3.820707 2.739666 3.875078 3.819064 42 H 5.344954 6.099436 5.431047 6.173119 6.106523 43 H 4.867295 5.044427 4.688195 5.085135 5.397079 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188990 46 H 6.001378 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319622 6.777512 27 C 4.886750 7.252601 6.585456 10.596484 7.417821 28 C 6.136800 8.537811 7.935504 11.943773 8.799178 29 C 6.574814 8.974336 8.560634 12.967995 9.573816 30 C 5.854490 8.179338 7.946962 12.750332 9.092495 31 C 4.506586 6.813972 6.585663 11.490560 7.752111 32 H 6.802742 8.040505 7.144886 9.018548 7.253465 33 H 5.688128 7.593707 7.199279 11.311406 8.078094 34 H 2.489412 4.245079 3.229227 7.127263 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776281 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863998 6.984304 42 H 7.639953 10.041080 9.638747 13.993084 10.647232 43 H 6.488288 8.720010 8.631025 13.624696 9.850630 44 H 3.342991 5.069744 4.941468 9.816845 6.063087 45 H 2.571647 3.923340 3.505804 8.053051 4.429481 46 H 2.756881 4.791192 4.174118 8.553925 5.068629 47 H 2.695085 4.494734 4.395859 9.426950 5.581244 48 H 3.437677 5.711746 5.399179 10.229335 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086656 9.048549 7.955422 6.740461 27 C 8.739142 9.657212 9.422714 8.216059 7.123677 28 C 10.121050 11.043101 10.790945 9.565948 8.494039 29 C 10.854823 11.875948 11.752527 10.585835 9.433793 30 C 10.305449 11.423959 11.461831 10.391290 9.153609 31 C 8.942486 10.082145 10.175681 9.154094 7.887118 32 H 8.053457 8.508950 8.218428 7.430849 6.913965 33 H 9.089909 10.064517 10.129271 9.234743 8.168155 34 H 5.155124 6.041665 5.872951 4.756771 3.573876 35 H 6.798193 8.069740 8.394608 7.545761 6.169695 36 H 2.924855 4.245392 5.261179 5.279978 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326871 9.130276 8.762106 7.500375 6.509246 42 H 11.934124 12.945652 12.796114 11.610051 10.478234 43 H 11.013408 12.183972 12.307549 11.286140 10.016442 44 H 7.009663 8.170434 8.489828 7.732954 6.498104 45 H 5.364784 6.456120 6.741653 6.029207 4.846714 46 H 6.425424 7.411095 7.280393 6.125317 4.893919 47 H 6.780603 7.934265 8.075957 7.110780 5.798523 48 H 7.825695 8.926542 8.915958 7.805387 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463554 6.245181 7.015538 7.070510 33 H 3.044797 3.539012 3.907040 3.884091 3.429566 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287383 8.326589 9.605353 10.008499 9.167026 37 H 8.326580 9.166259 10.530223 11.147904 10.474812 38 H 10.060583 10.676150 12.062271 12.863723 12.365121 39 H 8.192046 8.270458 9.572220 10.686536 10.632272 40 H 5.930988 6.198400 7.549232 8.540928 8.353824 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347475 3.694253 4.800371 5.516671 5.290033 47 H 4.007626 4.731025 5.656757 5.990227 5.435539 48 H 2.667862 3.178203 3.938772 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972029 4.165193 0.000000 34 H 4.434412 4.966296 4.925181 0.000000 35 H 2.796647 7.125229 4.720378 3.515220 0.000000 36 H 7.805755 8.861669 8.518160 5.285762 5.201912 37 H 9.093287 8.518423 9.254982 5.684146 6.805441 38 H 11.009701 9.277472 10.904808 7.065702 8.938837 39 H 9.467736 7.466240 9.520655 5.037340 8.088527 40 H 7.143619 6.519898 7.581246 2.783132 5.628329 41 H 3.371841 5.124931 4.127970 3.185735 4.516324 42 H 3.388286 7.773953 4.646104 6.937072 6.028472 43 H 2.134547 7.863783 3.942476 6.556776 4.534101 44 H 2.799663 5.165071 2.694385 3.631112 2.580060 45 H 4.099122 4.604426 3.798658 2.526055 3.094570 46 H 4.288517 7.319740 6.177155 2.624148 3.062930 47 H 4.442090 8.545834 6.759369 3.894073 2.514813 48 H 3.111743 7.776602 5.647112 3.725562 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304711 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866667 10.172196 7.450049 5.536445 42 H 11.070710 12.230989 13.937768 11.671748 9.566044 43 H 9.655808 11.097064 13.091916 11.581379 9.260965 44 H 5.955782 7.009123 8.973034 8.261369 6.070417 45 H 4.829077 5.474590 7.277566 6.600975 4.538272 46 H 5.804383 6.861048 8.438310 6.353457 4.009297 47 H 5.388498 6.968895 8.867555 7.527552 5.133060 48 H 6.710697 8.105471 9.918250 8.070905 5.680728 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522740 6.479685 6.126828 4.755437 4.377613 47 H 4.896008 6.910716 6.020189 4.915415 4.848548 48 H 3.518283 5.183662 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927794008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 3.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000146 -0.000002967 -0.000001221 2 9 -0.000000965 -0.000001325 -0.000000263 3 9 0.000001046 0.000002896 0.000000898 4 8 0.000000482 0.000000833 0.000000234 5 7 -0.000002069 0.000000758 0.000000826 6 7 -0.000001956 0.000001350 0.000001251 7 7 -0.000002963 0.000002083 0.000001733 8 7 0.000000688 -0.000000922 -0.000000601 9 7 0.000001285 0.000001217 0.000000158 10 6 -0.000002656 0.000002331 0.000001627 11 6 -0.000002424 0.000001303 0.000001189 12 6 -0.000001479 -0.000000338 0.000000249 13 6 -0.000000144 0.000000000 0.000000025 14 6 0.000000567 -0.000001107 -0.000000578 15 6 0.000001829 -0.000000849 -0.000000862 16 6 0.000000267 -0.000001504 -0.000000830 17 6 0.000000187 -0.000002580 -0.000001185 18 6 0.000000348 -0.000001577 -0.000000547 19 6 0.000001138 0.000000796 -0.000000001 20 6 0.000000642 -0.000000897 -0.000000607 21 6 0.000000185 -0.000001473 -0.000000650 22 6 0.000000327 -0.000000912 -0.000000478 23 6 0.000000975 0.000000187 -0.000000199 24 6 0.000001397 0.000000760 -0.000000076 25 6 0.000001231 0.000000207 -0.000000260 26 6 -0.000000036 0.000000407 0.000000152 27 6 0.000000528 0.000001474 0.000000462 28 6 0.000000517 0.000001854 0.000000629 29 6 0.000000081 0.000001185 0.000000446 30 6 -0.000000422 0.000000097 0.000000176 31 6 -0.000000513 -0.000000259 0.000000023 32 1 -0.000002828 0.000002934 0.000002006 33 1 -0.000002588 0.000000814 0.000001067 34 1 0.000000503 0.000000548 0.000000095 35 1 0.000000128 -0.000001754 -0.000000756 36 1 0.000000043 -0.000003286 -0.000001381 37 1 -0.000000292 -0.000002311 -0.000000863 38 1 0.000000025 -0.000001327 -0.000000548 39 1 0.000001851 0.000001598 0.000000131 40 1 0.000001553 0.000000597 -0.000000203 41 1 0.000000862 0.000002033 0.000000599 42 1 0.000000121 0.000001504 0.000000592 43 1 -0.000000815 -0.000000463 0.000000041 44 1 -0.000001870 -0.000000895 0.000000152 45 1 -0.000001465 -0.000000572 0.000000191 46 1 0.000002279 -0.000000201 -0.000000720 47 1 0.000002301 -0.000001624 -0.000001317 48 1 0.000001953 -0.000000619 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 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 0.000000255 RMS 0.000000044 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 75 107 125 DE= 4.50D-11 DEPred=-1.91D-12 R=-2.35D+01 Trust test=-2.35D+01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00401 0.00558 0.00715 Eigenvalues --- 0.00796 0.01021 0.01163 0.01532 0.01619 Eigenvalues --- 0.01738 0.01828 0.01910 0.02090 0.02099 Eigenvalues --- 0.02152 0.02156 0.02180 0.02185 0.02201 Eigenvalues --- 0.02204 0.02212 0.02230 0.02234 0.02252 Eigenvalues --- 0.02267 0.02270 0.02279 0.02335 0.02426 Eigenvalues --- 0.02501 0.02947 0.03128 0.03716 0.04499 Eigenvalues --- 0.04762 0.04946 0.05174 0.05466 0.05569 Eigenvalues --- 0.05669 0.05879 0.06543 0.06927 0.07190 Eigenvalues --- 0.07745 0.08658 0.08901 0.09401 0.12794 Eigenvalues --- 0.14261 0.14736 0.15476 0.15937 0.15976 Eigenvalues --- 0.15992 0.15996 0.16001 0.16003 0.16009 Eigenvalues --- 0.16010 0.16038 0.16219 0.17437 0.17838 Eigenvalues --- 0.19052 0.20037 0.21736 0.21966 0.22049 Eigenvalues --- 0.22888 0.22987 0.23075 0.23558 0.23909 Eigenvalues --- 0.24337 0.24524 0.24617 0.24825 0.25030 Eigenvalues --- 0.25045 0.25303 0.25603 0.25806 0.27473 Eigenvalues --- 0.27637 0.29394 0.30295 0.30768 0.31222 Eigenvalues --- 0.33461 0.33823 0.34207 0.34567 0.34611 Eigenvalues --- 0.34662 0.34760 0.35003 0.35374 0.35481 Eigenvalues --- 0.35494 0.35515 0.35544 0.35574 0.35626 Eigenvalues --- 0.35811 0.35950 0.36155 0.36383 0.37415 Eigenvalues --- 0.38856 0.39936 0.40505 0.42535 0.42656 Eigenvalues --- 0.43440 0.43682 0.45659 0.45864 0.46000 Eigenvalues --- 0.46697 0.46953 0.47160 0.47525 0.48076 Eigenvalues --- 0.48534 0.49659 0.50236 0.51311 0.52545 Eigenvalues --- 0.52854 0.53690 0.54437 0.56360 0.60085 Eigenvalues --- 0.64579 0.67870 1.30140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.00772659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60337548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 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0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 0.00000 0.00000 0.00000 0.00000 1.23695 D6 -0.88287 -0.00000 0.00000 0.00000 0.00000 -0.88286 D7 -2.98105 0.00000 0.00000 0.00000 0.00000 -2.98105 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.245587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947496 6.664930 2 9 0 -2.011506 10.803135 2.889731 3 9 0 2.350436 9.529457 -0.057390 4 8 0 1.107027 8.410684 4.442220 5 7 0 1.134168 11.170707 5.057498 6 7 0 2.182718 10.901438 5.860905 7 7 0 2.701735 12.555617 4.412696 8 7 0 -0.483063 7.355952 6.490672 9 7 0 3.712680 4.224957 12.039358 10 6 0 3.095485 11.756050 5.439305 11 6 0 1.462210 12.152992 4.199055 12 6 0 -0.086749 10.392950 5.137919 13 6 0 -0.044992 9.172814 4.182698 14 6 0 -1.330242 8.307958 4.366118 15 6 0 -1.303571 7.079372 3.446969 16 6 0 -1.463248 7.860845 5.798750 17 6 0 -2.194699 7.255964 8.035831 18 6 0 -0.875999 7.013157 7.769675 19 6 0 2.938075 4.698260 11.320494 20 6 0 0.107475 6.424449 8.696822 21 6 0 -0.143002 6.371998 10.074299 22 6 0 0.779591 5.803795 10.938402 23 6 0 1.975764 5.285750 10.427669 24 6 0 2.242412 5.340249 9.055334 25 6 0 1.310184 5.907540 8.199284 26 6 0 0.061081 9.664468 2.744106 27 6 0 1.175294 9.353171 1.965816 28 6 0 1.265840 9.842487 0.671813 29 6 0 0.286640 10.641005 0.103421 30 6 0 -0.829850 10.957606 0.870878 31 6 0 -0.920229 10.467498 2.162847 32 1 0 4.075908 11.808828 5.890942 33 1 0 0.774556 12.537132 3.457945 34 1 0 0.973778 7.975265 5.303790 35 1 0 -2.195498 8.928245 4.118766 36 1 0 -2.751213 7.051467 8.938388 37 1 0 -1.057102 6.792541 10.479347 38 1 0 0.584378 5.766321 12.004034 39 1 0 3.171409 4.937503 8.667882 40 1 0 1.505832 5.947243 7.134022 41 1 0 1.965610 8.736367 2.373619 42 1 0 0.400003 11.002630 -0.911418 43 1 0 -1.629127 11.578415 0.483675 44 1 0 -0.935019 11.038172 4.903692 45 1 0 -0.171300 10.052926 6.171592 46 1 0 -0.415640 6.478941 3.655563 47 1 0 -2.191436 6.465188 3.611202 48 1 0 -1.283112 7.386003 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828275 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660526 4.226026 4.800438 0.000000 5 N 5.455284 3.837915 5.507729 2.827902 0.000000 6 N 5.987583 5.140920 6.077555 3.061638 1.348120 7 N 7.641801 5.254071 5.409502 4.441220 2.188838 8 N 2.555509 5.214019 7.458549 2.799465 4.384266 9 N 9.343829 12.639399 13.278732 9.056834 10.180301 10 C 7.260377 5.787031 5.977162 4.017414 2.082106 11 C 6.584046 3.950082 5.078306 3.766982 1.345147 12 C 4.072483 2.987858 5.803164 2.416293 1.449831 13 C 4.022181 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723276 3.831200 5.624518 2.928122 5.027464 16 C 1.734122 4.173733 7.184902 2.957839 4.272143 17 C 1.716959 6.252865 9.556528 5.014858 5.939447 18 C 2.539534 6.282290 8.832021 4.117940 5.355549 19 C 8.188717 11.525867 12.375056 8.027794 9.185410 20 C 3.984517 7.575307 9.555531 4.800612 6.068422 21 C 4.696665 8.645478 10.901279 6.118751 7.058828 22 C 6.071687 9.877486 11.715611 7.007386 7.969599 23 C 6.755367 10.156790 11.317504 6.807754 8.011226 24 C 6.293536 9.271117 10.030098 5.656633 7.155777 25 C 4.977569 7.949328 9.075960 4.519129 6.132106 26 C 5.240822 2.369259 3.620463 2.355752 2.961765 27 C 6.417436 3.621010 2.346358 2.650570 3.586590 28 C 7.575748 4.072224 1.343901 4.036243 4.584293 29 C 7.801851 3.615423 2.349607 4.946974 5.053887 30 C 6.868940 2.344342 3.607701 4.795080 4.629316 31 C 5.549079 1.353477 4.062833 3.679102 3.618571 32 H 8.065722 6.861144 6.599654 4.739244 3.123406 33 H 6.731954 3.330429 4.887441 4.255221 2.134246 34 H 4.165583 4.768275 5.749169 0.974498 3.208930 35 H 2.834423 2.249353 6.202197 3.358447 4.122685 36 H 2.452826 7.156007 10.634438 6.078570 6.864811 37 H 4.417730 8.637015 11.407227 6.614283 7.305234 38 H 6.771101 10.732131 12.757669 8.027880 8.818392 39 H 7.120636 9.729094 9.893958 5.846441 7.485857 40 H 4.918533 7.346112 8.078491 3.670611 5.633352 41 H 6.582504 4.511691 2.585901 2.263260 3.717595 42 H 8.834309 4.505986 2.589167 5.989951 6.016245 43 H 7.291833 2.556634 4.508647 5.761175 5.359280 44 H 4.094771 2.295671 6.138629 3.359553 2.079124 45 H 3.531300 3.836637 6.740429 2.705883 2.048142 46 H 4.207403 4.672466 5.544623 2.582436 5.136146 47 H 3.481075 4.401213 6.593702 3.918597 5.940818 48 H 4.619239 3.528224 4.881588 3.307313 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480342 6.441852 0.000000 9 N 9.224394 11.339660 7.628584 0.000000 10 C 1.319565 1.359512 5.768210 10.032895 0.000000 11 C 2.201651 1.320671 5.661025 11.374916 2.088868 12 C 2.435518 3.602599 3.348189 10.005481 3.474980 13 C 3.281343 4.363573 2.969788 10.016411 4.256144 14 C 4.615346 5.856759 2.477450 10.048908 5.712104 15 C 5.708720 6.853055 3.164469 10.350827 6.722530 16 C 4.747855 6.427217 1.301705 8.885668 6.006984 17 C 6.097668 8.073939 2.308074 7.753216 7.414766 18 C 5.302629 7.401916 1.381215 6.860045 6.610472 19 C 8.298016 10.464779 6.488041 1.157927 9.188338 20 C 5.691440 7.916764 2.466481 5.385890 6.925720 21 C 6.608893 8.853441 3.731780 4.830893 7.807623 22 C 7.330464 9.584706 4.877067 3.508253 8.428094 23 C 7.241140 9.463504 5.082471 2.596093 8.246353 24 C 6.413639 8.592242 4.250737 3.508555 7.413900 25 C 5.582861 7.776348 2.869318 4.832105 6.708938 26 C 3.968107 4.256288 4.434196 11.372078 4.565788 27 C 4.310888 4.309629 5.216643 11.585040 4.639621 28 C 5.374823 4.839119 6.565109 12.913743 5.453283 29 C 6.067254 5.297950 7.223642 13.977483 6.132259 30 C 5.829159 5.250734 6.683881 13.809348 6.075878 31 C 4.846878 4.747704 5.348169 12.568955 5.340553 32 H 2.099626 2.152036 6.400938 9.769854 1.080737 33 H 3.229959 2.150793 6.133814 12.303067 3.150013 34 H 3.214716 4.975893 1.978541 8.181337 4.337550 35 H 5.108553 6.101403 3.321217 10.943641 6.142866 36 H 6.974012 8.972860 3.350899 7.706302 8.280131 37 H 6.979217 9.173122 4.068965 5.637104 8.202586 38 H 8.164689 10.402220 5.836396 3.487596 9.234619 39 H 6.665219 8.738585 4.893292 3.488201 7.544671 40 H 5.159752 7.246130 2.520727 5.647899 6.256300 41 H 4.110454 4.391627 4.985146 10.808866 4.448992 42 H 7.003762 6.004659 8.298736 14.987771 6.940097 43 H 6.625939 5.928617 7.431465 14.701770 6.849217 44 H 3.264236 3.971108 4.035036 10.905903 4.128824 45 H 2.521488 4.196607 2.733620 9.136805 3.756163 46 H 5.583321 6.871483 2.968424 9.613089 6.584650 47 H 6.623798 7.853588 3.464585 10.531431 7.699786 48 H 6.029632 6.830791 4.169465 11.308872 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827246 3.914047 2.551042 1.534591 0.000000 16 C 5.435058 2.956857 2.518797 1.506663 2.483359 17 C 7.216281 4.762565 4.810632 3.914174 4.677921 18 C 6.680903 4.355693 4.268618 3.669747 4.344306 19 C 10.414706 8.933268 8.936915 8.922543 9.254926 20 C 7.408200 5.334090 5.287161 4.936561 5.475485 21 C 8.397326 6.367029 6.524196 6.143354 6.765265 22 C 9.284238 7.446911 7.594061 7.342829 7.879609 23 C 9.285386 7.636682 7.628394 7.536963 7.918415 24 C 8.402716 6.804478 6.607825 6.599992 6.859468 25 C 7.418262 5.607341 5.350839 5.237080 5.548820 26 C 3.205120 2.506567 1.523982 2.531170 3.006494 27 C 3.592865 3.568772 2.536965 3.623760 3.675425 28 C 4.221188 4.698788 3.806975 4.768891 4.683820 29 C 4.521315 5.054416 4.348111 5.121329 5.137442 30 C 4.214172 4.367914 3.843128 4.414491 4.679888 31 C 3.558518 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460882 5.181552 6.618734 7.568326 33 H 1.081515 2.856864 3.537734 4.810496 5.840023 34 H 4.348840 2.645266 1.931026 2.509665 3.071926 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138783 5.719130 5.868589 4.950109 5.679096 37 H 8.632696 6.514244 6.807191 6.304178 7.042539 38 H 10.123136 8.306603 8.554157 8.274264 8.860690 39 H 8.657659 7.268984 6.957009 7.080254 7.202152 40 H 6.864929 5.126895 4.638930 4.612763 4.771669 41 H 3.906271 3.820707 2.739667 3.875078 3.819065 42 H 5.344955 6.099436 5.431046 6.173119 6.106525 43 H 4.867294 5.044427 4.688195 5.085134 5.397081 44 H 2.736064 1.091209 2.188959 2.810562 4.234380 45 H 3.312029 1.091442 2.178589 2.765465 4.188989 46 H 6.001380 4.198216 2.769874 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765106 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722142 1.400446 26 C 3.861021 6.236327 5.758812 10.319628 6.777514 27 C 4.886750 7.252600 6.585458 10.596489 7.417823 28 C 6.136800 8.537809 7.935505 11.943778 8.799180 29 C 6.574814 8.974334 8.560635 12.968001 9.573819 30 C 5.854489 8.179334 7.946962 12.750339 9.092497 31 C 4.506584 6.813968 6.585663 11.490566 7.752113 32 H 6.802743 8.040499 7.144892 9.018585 7.253479 33 H 5.688127 7.593697 7.199281 11.311428 8.078102 34 H 2.489412 4.245078 3.229229 7.127268 3.829906 35 H 2.120821 4.259099 4.328716 9.803634 5.703620 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818113 2.734897 2.724663 4.588570 2.160816 38 H 6.861877 5.068427 4.649419 2.673550 3.405616 39 H 6.185297 5.879614 4.636446 2.673580 3.405810 40 H 3.776276 4.027399 2.685768 4.597589 2.150692 41 H 4.924950 7.180557 6.337320 9.864003 6.984306 42 H 7.639953 10.041078 9.638748 13.993089 10.647234 43 H 6.488287 8.720006 8.631024 13.624702 9.850631 44 H 3.342987 5.069732 4.941466 9.816857 6.063091 45 H 2.571645 3.923330 3.505805 8.053065 4.429486 46 H 2.756881 4.791196 4.174115 8.553911 5.068621 47 H 2.695085 4.494739 4.395855 9.426935 5.581235 48 H 3.437676 5.711748 5.399177 10.229324 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038266 9.086668 9.048554 7.955418 6.740454 27 C 8.739153 9.657223 9.422719 8.216055 7.123671 28 C 10.121061 11.043112 10.790949 9.565943 8.494033 29 C 10.854834 11.875960 11.752532 10.585831 9.433787 30 C 10.305460 11.423971 11.461836 10.391286 9.153602 31 C 8.942498 10.082157 10.175686 9.154090 7.887111 32 H 8.053495 8.508994 8.218458 7.430855 6.913961 33 H 9.089935 10.064546 10.129289 9.234744 8.168150 34 H 5.155135 6.041676 5.872956 4.756767 3.573869 35 H 6.798199 8.069745 8.394609 7.545759 6.169692 36 H 2.924848 4.245388 5.261182 5.279984 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326881 9.130286 8.762111 7.500370 6.509240 42 H 11.934135 12.945664 12.796118 11.610047 10.478228 43 H 11.013419 12.183984 12.307554 11.286136 10.016436 44 H 7.009682 8.170454 8.489838 7.732951 6.498095 45 H 5.364807 6.456143 6.741665 6.029204 4.846705 46 H 6.425414 7.411083 7.280381 6.125307 4.893911 47 H 6.780589 7.934249 8.075943 7.110771 5.798518 48 H 7.825689 8.926534 8.915949 7.805379 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245181 7.015538 7.070508 33 H 3.044800 3.539018 3.907045 3.884095 3.429568 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065965 36 H 7.287379 8.326588 9.605352 10.008496 9.167021 37 H 8.326598 9.166277 10.530240 11.147922 10.474831 38 H 10.060599 10.676166 12.062287 12.863740 12.365139 39 H 8.192036 8.270447 9.572209 10.686526 10.632262 40 H 5.930971 6.198383 7.549216 8.540912 8.353808 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990460 4.917545 4.969185 4.034989 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347476 3.694254 4.800373 5.516674 5.290036 47 H 4.007627 4.731026 5.656758 5.990228 5.435541 48 H 2.667863 3.178204 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966303 4.925186 0.000000 35 H 2.796646 7.125230 4.720378 3.515219 0.000000 36 H 7.805750 8.861659 8.518147 5.285761 5.201911 37 H 9.093306 8.518473 9.255019 5.684162 6.805452 38 H 11.009718 9.277530 10.904847 7.065716 8.938845 39 H 9.467726 7.466232 9.520646 5.037330 8.088521 40 H 7.143603 6.519870 7.581222 2.783110 5.628320 41 H 3.371841 5.124933 4.127976 3.185735 4.516324 42 H 3.388286 7.773953 4.646108 6.937072 6.028470 43 H 2.134547 7.863781 3.942475 6.556776 4.534099 44 H 2.799665 5.165071 2.694385 3.631113 2.580060 45 H 4.099122 4.604426 3.798658 2.526056 3.094573 46 H 4.288519 7.319742 6.177159 2.624142 3.062930 47 H 4.442092 8.545835 6.759371 3.894068 2.514813 48 H 3.111746 7.776604 5.647116 3.725557 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709135 2.464195 0.000000 39 H 6.294400 4.960129 4.302276 0.000000 40 H 4.753681 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866683 10.172211 7.450038 5.536428 42 H 11.070706 12.231007 13.937785 11.671737 9.566028 43 H 9.655802 11.097083 13.091933 11.581369 9.260949 44 H 5.955766 7.009152 8.973062 8.261358 6.070394 45 H 4.829065 5.474624 7.277597 6.600964 4.538246 46 H 5.804389 6.861038 8.438296 6.353448 4.009294 47 H 5.388505 6.968880 8.867536 7.527546 5.133062 48 H 6.710701 8.105467 9.918241 8.070896 5.680723 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552397 7.169195 6.066694 1.778074 0.000000 46 H 3.522741 6.479688 6.126831 4.755436 4.377610 47 H 4.896008 6.910718 6.020191 4.915414 4.848547 48 H 3.518282 5.183664 4.622091 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925747386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000037 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 3.11D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1361 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3085 760. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000085 -0.000002940 -0.000001247 2 9 -0.000001009 -0.000001305 -0.000000277 3 9 0.000001004 0.000002896 0.000000920 4 8 0.000000360 0.000000900 0.000000191 5 7 -0.000001979 0.000000712 0.000000963 6 7 -0.000002230 0.000001551 0.000001060 7 7 -0.000002906 0.000002347 0.000001717 8 7 0.000000564 -0.000000811 -0.000000447 9 7 0.000001320 0.000001281 0.000000188 10 6 -0.000002535 0.000002025 0.000001677 11 6 -0.000002614 0.000001021 0.000001194 12 6 -0.000001312 -0.000000116 0.000000343 13 6 -0.000000030 -0.000000093 0.000000024 14 6 0.000000529 -0.000001072 -0.000000637 15 6 0.000001856 -0.000000909 -0.000000927 16 6 0.000000605 -0.000001613 -0.000000612 17 6 0.000000147 -0.000002766 -0.000001153 18 6 0.000000583 -0.000001423 -0.000000987 19 6 0.000001012 0.000000806 -0.000000136 20 6 0.000000578 -0.000000938 -0.000000540 21 6 0.000000211 -0.000001416 -0.000000639 22 6 0.000000488 -0.000000861 -0.000000466 23 6 0.000001017 0.000000183 -0.000000120 24 6 0.000001342 0.000000675 -0.000000042 25 6 0.000001203 0.000000104 -0.000000285 26 6 0.000000015 0.000000377 0.000000186 27 6 0.000000433 0.000001487 0.000000504 28 6 0.000000595 0.000001838 0.000000576 29 6 0.000000073 0.000001179 0.000000499 30 6 -0.000000462 0.000000121 0.000000167 31 6 -0.000000419 -0.000000275 0.000000024 32 1 -0.000002778 0.000002949 0.000002007 33 1 -0.000002594 0.000000815 0.000001067 34 1 0.000000478 0.000000568 0.000000101 35 1 0.000000114 -0.000001733 -0.000000756 36 1 -0.000000017 -0.000003320 -0.000001362 37 1 -0.000000257 -0.000002235 -0.000000851 38 1 0.000000062 -0.000001225 -0.000000547 39 1 0.000001807 0.000001538 0.000000125 40 1 0.000001502 0.000000514 -0.000000177 41 1 0.000000859 0.000002016 0.000000588 42 1 0.000000131 0.000001516 0.000000577 43 1 -0.000000804 -0.000000445 0.000000036 44 1 -0.000001840 -0.000000923 0.000000155 45 1 -0.000001499 -0.000000571 0.000000145 46 1 0.000002252 -0.000000192 -0.000000709 47 1 0.000002284 -0.000001630 -0.000001318 48 1 0.000001948 -0.000000604 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 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 0.000000407 RMS 0.000000068 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 2.86D-11 DEPred=-1.25D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00401 0.00558 0.00715 Eigenvalues --- 0.00796 0.01021 0.01163 0.01532 0.01619 Eigenvalues --- 0.01738 0.01828 0.01910 0.02090 0.02099 Eigenvalues --- 0.02152 0.02156 0.02180 0.02185 0.02201 Eigenvalues --- 0.02204 0.02212 0.02230 0.02234 0.02252 Eigenvalues --- 0.02267 0.02270 0.02279 0.02335 0.02426 Eigenvalues --- 0.02501 0.02947 0.03128 0.03716 0.04499 Eigenvalues --- 0.04762 0.04946 0.05174 0.05466 0.05569 Eigenvalues --- 0.05669 0.05879 0.06543 0.06927 0.07190 Eigenvalues --- 0.07745 0.08658 0.08901 0.09401 0.12794 Eigenvalues --- 0.14261 0.14736 0.15476 0.15937 0.15976 Eigenvalues --- 0.15992 0.15996 0.16001 0.16003 0.16009 Eigenvalues --- 0.16010 0.16038 0.16219 0.17437 0.17838 Eigenvalues --- 0.19052 0.20037 0.21736 0.21966 0.22049 Eigenvalues --- 0.22888 0.22987 0.23075 0.23558 0.23909 Eigenvalues --- 0.24337 0.24524 0.24617 0.24825 0.25030 Eigenvalues --- 0.25045 0.25303 0.25603 0.25806 0.27473 Eigenvalues --- 0.27637 0.29394 0.30295 0.30768 0.31222 Eigenvalues --- 0.33461 0.33823 0.34207 0.34567 0.34611 Eigenvalues --- 0.34662 0.34760 0.35003 0.35374 0.35481 Eigenvalues --- 0.35494 0.35515 0.35544 0.35574 0.35626 Eigenvalues --- 0.35811 0.35950 0.36155 0.36383 0.37415 Eigenvalues --- 0.38856 0.39936 0.40505 0.42535 0.42656 Eigenvalues --- 0.43440 0.43682 0.45659 0.45864 0.46000 Eigenvalues --- 0.46697 0.46953 0.47160 0.47525 0.48076 Eigenvalues --- 0.48534 0.49659 0.50236 0.51311 0.52545 Eigenvalues --- 0.52854 0.53690 0.54437 0.56360 0.60085 Eigenvalues --- 0.64579 0.67870 1.30140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.18018731D-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= 1.60337550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.200897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.947414 6.664899 2 9 0 -2.011504 10.803151 2.889741 3 9 0 2.350429 9.529467 -0.057388 4 8 0 1.107015 8.410670 4.442213 5 7 0 1.134179 11.170682 5.057515 6 7 0 2.182720 10.901398 5.860927 7 7 0 2.701766 12.555575 4.412724 8 7 0 -0.483067 7.355955 6.490666 9 7 0 3.712713 4.225056 12.039376 10 6 0 3.095501 11.755999 5.439333 11 6 0 1.462238 12.152965 4.199075 12 6 0 -0.086747 10.392940 5.137926 13 6 0 -0.044999 9.172809 4.182697 14 6 0 -1.330254 8.307959 4.366112 15 6 0 -1.303596 7.079386 3.446946 16 6 0 -1.463259 7.860827 5.798738 17 6 0 -2.194720 7.255886 8.035800 18 6 0 -0.876009 7.013130 7.769659 19 6 0 2.938100 4.698335 11.320505 20 6 0 0.107473 6.424446 8.696813 21 6 0 -0.142988 6.372040 10.074294 22 6 0 0.779614 5.803862 10.938404 23 6 0 1.975779 5.285797 10.427673 24 6 0 2.242410 5.340250 9.055333 25 6 0 1.310175 5.907518 8.199276 26 6 0 0.061076 9.664472 2.744109 27 6 0 1.175287 9.353174 1.965816 28 6 0 1.265837 9.842499 0.671817 29 6 0 0.286641 10.641027 0.103430 30 6 0 -0.829847 10.957630 0.870890 31 6 0 -0.920229 10.467513 2.162855 32 1 0 4.075922 11.808764 5.890976 33 1 0 0.774592 12.537114 3.457962 34 1 0 0.973769 7.975258 5.303786 35 1 0 -2.195507 8.928256 4.118771 36 1 0 -2.751239 7.051354 8.938346 37 1 0 -1.057081 6.792602 10.479338 38 1 0 0.584415 5.766425 12.004040 39 1 0 3.171402 4.937489 8.667883 40 1 0 1.505810 5.947186 7.134010 41 1 0 1.965599 8.736361 2.373615 42 1 0 0.400007 11.002658 -0.911406 43 1 0 -1.629120 11.578447 0.483692 44 1 0 -0.935009 11.038173 4.903697 45 1 0 -0.171309 10.052911 6.171596 46 1 0 -0.415669 6.478945 3.655529 47 1 0 -2.191465 6.465206 3.611174 48 1 0 -1.283139 7.386030 2.398776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828306 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660535 4.226026 4.800437 0.000000 5 N 5.455331 3.837922 5.507730 2.827897 0.000000 6 N 5.987622 5.140926 6.077563 3.061636 1.348119 7 N 7.641850 5.254083 5.409498 4.441209 2.188838 8 N 2.555509 5.214014 7.458543 2.799455 4.384239 9 N 9.343828 12.639376 13.278716 9.056816 10.180224 10 C 7.260419 5.787041 5.977167 4.017406 2.082106 11 C 6.584098 3.950094 5.078297 3.766971 1.345147 12 C 4.072531 2.987858 5.803163 2.416294 1.449831 13 C 4.022200 2.863022 4.882991 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723248 3.831193 5.624514 2.928126 5.027463 16 C 1.734123 4.173740 7.184901 2.957837 4.272147 17 C 1.716959 6.252885 9.556529 5.014863 5.939476 18 C 2.539534 6.282293 8.832017 4.117937 5.355541 19 C 8.188716 11.525846 12.375041 8.027777 9.185340 20 C 3.984517 7.575302 9.555524 4.800604 6.068392 21 C 4.696666 8.645455 10.901259 6.118730 7.058767 22 C 6.071687 9.877459 11.715589 7.007363 7.969526 23 C 6.755366 10.156773 11.317491 6.807740 8.011166 24 C 6.293534 9.271116 10.030099 5.656632 7.155744 25 C 4.977566 7.949335 9.075965 4.519134 6.132091 26 C 5.240838 2.369259 3.620463 2.355751 2.961767 27 C 6.417444 3.621010 2.346358 2.650569 3.586590 28 C 7.575757 4.072224 1.343901 4.036241 4.584294 29 C 7.801864 3.615423 2.349607 4.946973 5.053890 30 C 6.868960 2.344342 3.607701 4.795079 4.629321 31 C 5.549101 1.353477 4.062833 3.679102 3.618576 32 H 8.065760 6.861154 6.599664 4.739237 3.123406 33 H 6.732010 3.330441 4.887422 4.255207 2.134246 34 H 4.165592 4.768275 5.749169 0.974499 3.208913 35 H 2.834428 2.249355 6.202201 3.358447 4.122684 36 H 2.452827 7.156033 10.634440 6.078576 6.864852 37 H 4.417732 8.636979 11.407198 6.614253 7.305161 38 H 6.771103 10.732095 12.757639 8.027850 8.818302 39 H 7.120633 9.729102 9.893969 5.846449 7.485836 40 H 4.918528 7.346135 8.078510 3.670635 5.633370 41 H 6.582507 4.511692 2.585901 2.263258 3.717593 42 H 8.834322 4.505986 2.589167 5.989949 6.016249 43 H 7.291856 2.556634 4.508647 5.761175 5.359286 44 H 4.094836 2.295669 6.138621 3.359553 2.079123 45 H 3.531350 3.836633 6.740431 2.705889 2.048143 46 H 4.207374 4.672459 5.544613 2.582441 5.136146 47 H 3.481029 4.401206 6.593698 3.918601 5.940818 48 H 4.619215 3.528211 4.881586 3.307319 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480308 6.441821 0.000000 9 N 9.224297 11.339550 7.628583 0.000000 10 C 1.319565 1.359512 5.768175 10.032778 0.000000 11 C 2.201651 1.320671 5.660999 11.374828 2.088868 12 C 2.435517 3.602599 3.348172 10.005434 3.474979 13 C 3.281343 4.363569 2.969778 10.016389 4.256142 14 C 4.615343 5.856757 2.477452 10.048910 5.712101 15 C 5.708721 6.853051 3.164489 10.350866 6.722528 16 C 4.747853 6.427218 1.301705 8.885667 6.006982 17 C 6.097689 8.073968 2.308074 7.753214 7.414789 18 C 5.302614 7.401904 1.381215 6.860045 6.610455 19 C 8.297926 10.464679 6.488041 1.157927 9.188231 20 C 5.691397 7.916724 2.466481 5.385889 6.925673 21 C 6.608817 8.853366 3.731773 4.830893 7.807540 22 C 7.330372 9.584612 4.877061 3.508253 8.427992 23 C 7.241062 9.463421 5.082470 2.596093 8.246262 24 C 6.413592 8.592191 4.250742 3.508556 7.413842 25 C 5.582835 7.776321 2.869326 4.832105 6.708905 26 C 3.968112 4.256289 4.434189 11.372058 4.565791 27 C 4.310894 4.309625 5.216636 11.585022 4.639624 28 C 5.374831 4.839118 6.565103 12.913724 5.453290 29 C 6.067263 5.297956 7.223637 13.977463 6.132268 30 C 5.829167 5.250743 6.683876 13.809326 6.075888 31 C 4.846884 4.747711 5.348163 12.568933 5.340561 32 H 2.099626 2.152036 6.400901 9.769717 1.080737 33 H 3.229958 2.150793 6.133792 12.302989 3.150014 34 H 3.214696 4.975869 1.978533 8.181320 4.337525 35 H 5.108549 6.101404 3.321215 10.943635 6.142864 36 H 6.974045 8.972902 3.350899 7.706298 8.280166 37 H 6.979129 9.173036 4.068951 5.637105 8.202493 38 H 8.164580 10.402106 5.836388 3.487595 9.234497 39 H 6.665186 8.738545 4.893301 3.488201 7.544626 40 H 5.159764 7.246137 2.520744 5.647900 6.256305 41 H 4.110459 4.391617 4.985138 10.808849 4.448991 42 H 7.003771 6.004665 8.298731 14.987751 6.940108 43 H 6.625948 5.928630 7.431461 14.701748 6.849230 44 H 3.264235 3.971108 4.035028 10.905861 4.128824 45 H 2.521488 4.196608 2.733601 9.136759 3.756163 46 H 5.583323 6.871476 2.968449 9.613140 6.584647 47 H 6.623797 7.853585 3.464611 10.531485 7.699784 48 H 6.029634 6.830787 4.169482 11.308911 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827242 3.914049 2.551043 1.534591 0.000000 16 C 5.435062 2.956865 2.518799 1.506664 2.483359 17 C 7.216313 4.762596 4.810643 3.914175 4.677909 18 C 6.680896 4.355694 4.268616 3.669748 4.344315 19 C 10.414626 8.933225 8.936895 8.922545 9.254962 20 C 7.408169 5.334074 5.287153 4.936562 5.475506 21 C 8.397263 6.366987 6.524171 6.143347 6.765286 22 C 9.284161 7.446863 7.594034 7.342824 7.879637 23 C 9.285320 7.636645 7.628376 7.536965 7.918448 24 C 8.402678 6.804464 6.607823 6.600002 6.859502 25 C 7.418244 5.607340 5.350843 5.237091 5.548848 26 C 3.205117 2.506566 1.523982 2.531170 3.006490 27 C 3.592856 3.568771 2.536965 3.623759 3.675421 28 C 4.221182 4.698787 3.806975 4.768891 4.683815 29 C 4.521315 5.054415 4.348111 5.121329 5.137435 30 C 4.214177 4.367913 3.843129 4.414492 4.679880 31 C 3.558523 3.090518 2.553830 3.112255 3.643524 32 H 3.132467 4.460881 5.181551 6.618731 7.568324 33 H 1.081515 2.856863 3.537728 4.810495 5.840016 34 H 4.348819 2.645258 1.931025 2.509671 3.071944 35 H 4.876914 2.762398 2.165313 1.092982 2.159902 36 H 8.138828 5.719170 5.868603 4.950109 5.679079 37 H 8.632622 6.514189 6.807157 6.304162 7.042554 38 H 10.123041 8.306541 8.554123 8.274255 8.860718 39 H 8.657631 7.268980 6.957015 7.080269 7.202189 40 H 6.864942 5.126920 4.638954 4.612783 4.771696 41 H 3.906259 3.820706 2.739666 3.875078 3.819064 42 H 5.344956 6.099435 5.431047 6.173120 6.106518 43 H 4.867303 5.044426 4.688196 5.085135 5.397072 44 H 2.736064 1.091209 2.188959 2.810566 4.234380 45 H 3.312030 1.091441 2.178590 2.765463 4.188992 46 H 6.001373 4.198219 2.769874 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239788 2.812106 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024276 2.501931 3.721214 1.401046 22 C 5.973085 4.402289 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539919 4.939356 3.765106 2.455004 2.421152 25 C 4.155711 3.758871 2.487237 3.722142 1.400446 26 C 3.861022 6.236336 5.758810 10.319610 6.777507 27 C 4.886749 7.252604 6.585454 10.596473 7.417816 28 C 6.136800 8.537814 7.935502 11.943762 8.799174 29 C 6.574815 8.974342 8.560634 12.967983 9.573812 30 C 5.854493 8.179346 7.946963 12.750319 9.092491 31 C 4.506588 6.813982 6.585663 11.490547 7.752107 32 H 6.802738 8.040518 7.144871 9.018460 7.253427 33 H 5.688134 7.593733 7.199279 11.311357 8.078076 34 H 2.489413 4.245082 3.229225 7.127252 3.829898 35 H 2.120821 4.259100 4.328714 9.803629 5.703617 36 H 3.488736 1.079879 2.209928 6.601512 2.936594 37 H 4.818101 2.734911 2.724662 4.588571 2.160815 38 H 6.861870 5.068434 4.649419 2.673550 3.405616 39 H 6.185304 5.879606 4.636445 2.673579 3.405810 40 H 3.776287 4.027387 2.685767 4.597589 2.150692 41 H 4.924947 7.180557 6.337314 9.863988 6.984298 42 H 7.639954 10.041085 9.638747 13.993072 10.647228 43 H 6.488292 8.720021 8.631026 13.624682 9.850626 44 H 3.343004 5.069776 4.941476 9.816819 6.063083 45 H 2.571652 3.923365 3.505806 8.053023 4.429470 46 H 2.756881 4.791183 4.174126 8.553958 5.068648 47 H 2.695084 4.494719 4.395866 9.426986 5.581263 48 H 3.437676 5.711738 5.399184 10.229360 6.521021 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038243 9.086643 9.048538 7.955417 6.740460 27 C 8.739131 9.657200 9.422705 8.216055 7.123676 28 C 10.121039 11.043089 10.790935 9.565944 8.494038 29 C 10.854812 11.875935 11.752518 10.585832 9.433793 30 C 10.305437 11.423945 11.461820 10.391286 9.153609 31 C 8.942475 10.082131 10.175670 9.154090 7.887118 32 H 8.053404 8.508879 8.218353 7.430787 6.913922 33 H 9.089880 10.064478 10.129231 9.234712 8.168136 34 H 5.155113 6.041653 5.872942 4.756766 3.573874 35 H 6.798185 8.069732 8.394605 7.545763 6.169699 36 H 2.924862 4.245396 5.261178 5.279971 4.283651 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326861 9.130264 8.762098 7.500370 6.509244 42 H 11.934113 12.945639 12.796104 11.610047 10.478234 43 H 11.013396 12.183958 12.307539 11.286137 10.016443 44 H 7.009647 8.170412 8.489807 7.732942 6.498100 45 H 5.364761 6.456093 6.741629 6.029192 4.846707 46 H 6.425444 7.411121 7.280424 6.125349 4.893946 47 H 6.780623 7.934292 8.075989 7.110812 5.798549 48 H 7.825707 8.926559 8.915981 7.805412 6.523578 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533512 5.463561 6.245191 7.015551 7.070521 33 H 3.044792 3.539001 3.907029 3.884086 3.429568 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022191 4.969732 5.021713 4.065970 36 H 7.287392 8.326594 9.605358 10.008507 9.167038 37 H 8.326565 9.166245 10.530209 11.147889 10.474797 38 H 10.060566 10.676134 12.062256 12.863706 12.365103 39 H 8.192045 8.270456 9.572219 10.686536 10.632271 40 H 5.930995 6.198405 7.549238 8.540935 8.353832 41 H 2.150782 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917537 4.969176 4.034982 45 H 3.457247 4.471190 5.688342 6.113774 5.417534 46 H 3.347470 3.694247 4.800364 5.516663 5.290026 47 H 4.007624 4.731023 5.656754 5.990222 5.435534 48 H 2.667858 3.178202 3.938769 4.281101 3.911040 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972031 4.165193 0.000000 34 H 4.434412 4.966279 4.925167 0.000000 35 H 2.796650 7.125227 4.720382 3.515221 0.000000 36 H 7.805768 8.861690 8.518196 5.285765 5.201914 37 H 9.093272 8.518372 9.254953 5.684133 6.805428 38 H 11.009682 9.277394 10.904763 7.065688 8.938827 39 H 9.467734 7.466177 9.520623 5.037338 8.088532 40 H 7.143626 6.519870 7.581237 2.783138 5.628338 41 H 3.371841 5.124935 4.127957 3.185735 4.516326 42 H 3.388286 7.773967 4.646100 6.937072 6.028475 43 H 2.134547 7.863796 3.942481 6.556776 4.534105 44 H 2.799658 5.165071 2.694385 3.631109 2.580060 45 H 4.099120 4.604426 3.798658 2.526053 3.094563 46 H 4.288511 7.319740 6.177148 2.624165 3.062930 47 H 4.442086 8.545833 6.759366 3.894085 2.514814 48 H 3.111735 7.776605 5.647105 3.725575 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304730 0.000000 38 H 4.709152 2.464197 0.000000 39 H 6.294383 4.960129 4.302276 0.000000 40 H 4.753660 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866654 10.172182 7.450047 5.536449 42 H 11.070717 12.230974 13.937751 11.671747 9.566050 43 H 9.655823 11.097049 13.091897 11.581378 9.260972 44 H 5.955822 7.009104 8.973007 8.261359 6.070423 45 H 4.829109 5.474564 7.277533 6.600963 4.538276 46 H 5.804369 6.861062 8.438335 6.353492 4.009324 47 H 5.388477 6.968909 8.867582 7.527587 5.133085 48 H 6.710686 8.105476 9.918265 8.070935 5.680752 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966486 4.506677 0.000000 45 H 4.552400 7.169194 6.066690 1.778074 0.000000 46 H 3.522736 6.479676 6.126820 4.755438 4.377619 47 H 4.896007 6.910711 6.020183 4.915417 4.848549 48 H 3.518285 5.183655 4.622078 4.442293 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358989 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931219675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000091 -0.000011 0.000003 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 4.00D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1480. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000170 -0.000002984 -0.000001226 2 9 -0.000000935 -0.000001342 -0.000000280 3 9 0.000001105 0.000002883 0.000000859 4 8 0.000000567 0.000000784 0.000000353 5 7 -0.000001945 0.000000942 0.000000737 6 7 -0.000001935 0.000001250 0.000001373 7 7 -0.000002973 0.000002069 0.000001660 8 7 0.000000593 -0.000000945 -0.000000715 9 7 0.000001303 0.000001187 0.000000148 10 6 -0.000002713 0.000002352 0.000001626 11 6 -0.000002473 0.000001306 0.000001238 12 6 -0.000001521 -0.000000486 0.000000199 13 6 -0.000000269 0.000000114 0.000000037 14 6 0.000000573 -0.000001130 -0.000000601 15 6 0.000001818 -0.000000820 -0.000000806 16 6 0.000000359 -0.000001488 -0.000000814 17 6 0.000000100 -0.000002459 -0.000001028 18 6 0.000000343 -0.000001577 -0.000000654 19 6 0.000000978 0.000000905 -0.000000089 20 6 0.000000641 -0.000000906 -0.000000590 21 6 0.000000156 -0.000001435 -0.000000510 22 6 0.000000393 -0.000000941 -0.000000495 23 6 0.000001083 0.000000129 -0.000000167 24 6 0.000001376 0.000000754 0.000000031 25 6 0.000001331 0.000000151 -0.000000325 26 6 -0.000000014 0.000000416 0.000000089 27 6 0.000000568 0.000001456 0.000000435 28 6 0.000000426 0.000001861 0.000000711 29 6 0.000000107 0.000001208 0.000000395 30 6 -0.000000409 0.000000100 0.000000183 31 6 -0.000000586 -0.000000271 0.000000035 32 1 -0.000002829 0.000002927 0.000002001 33 1 -0.000002542 0.000000855 0.000001083 34 1 0.000000536 0.000000522 0.000000028 35 1 0.000000119 -0.000001787 -0.000000756 36 1 0.000000054 -0.000003302 -0.000001366 37 1 -0.000000298 -0.000002297 -0.000000870 38 1 0.000000007 -0.000001309 -0.000000559 39 1 0.000001831 0.000001587 0.000000102 40 1 0.000001543 0.000000594 -0.000000225 41 1 0.000000852 0.000002046 0.000000599 42 1 0.000000118 0.000001504 0.000000601 43 1 -0.000000829 -0.000000466 0.000000045 44 1 -0.000001883 -0.000000909 0.000000201 45 1 -0.000001454 -0.000000583 0.000000184 46 1 0.000002286 -0.000000198 -0.000000738 47 1 0.000002319 -0.000001623 -0.000001317 48 1 0.000001952 -0.000000642 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 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 0.000000212 RMS 0.000000052 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 75 127 DE= -6.59D-11 DEPred=-4.20D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00236 0.00400 0.00558 0.00672 Eigenvalues --- 0.00724 0.01021 0.01158 0.01460 0.01619 Eigenvalues --- 0.01737 0.01828 0.01910 0.02092 0.02099 Eigenvalues --- 0.02151 0.02152 0.02175 0.02185 0.02201 Eigenvalues --- 0.02204 0.02212 0.02229 0.02234 0.02252 Eigenvalues --- 0.02267 0.02270 0.02279 0.02327 0.02420 Eigenvalues --- 0.02500 0.02907 0.03094 0.03714 0.04502 Eigenvalues --- 0.04755 0.04915 0.05186 0.05442 0.05569 Eigenvalues --- 0.05669 0.05861 0.06539 0.06931 0.07199 Eigenvalues --- 0.07717 0.08689 0.08929 0.09438 0.12789 Eigenvalues --- 0.14258 0.14753 0.15520 0.15937 0.15977 Eigenvalues --- 0.15991 0.15995 0.16000 0.16003 0.16009 Eigenvalues --- 0.16011 0.16040 0.16221 0.17449 0.17841 Eigenvalues --- 0.19015 0.20018 0.21776 0.21974 0.22140 Eigenvalues --- 0.22892 0.22995 0.23087 0.23478 0.23909 Eigenvalues --- 0.24339 0.24530 0.24619 0.24844 0.25029 Eigenvalues --- 0.25049 0.25307 0.25609 0.25804 0.27562 Eigenvalues --- 0.27635 0.29390 0.30311 0.30789 0.31208 Eigenvalues --- 0.33459 0.33923 0.34251 0.34567 0.34612 Eigenvalues --- 0.34670 0.34782 0.35009 0.35375 0.35480 Eigenvalues --- 0.35494 0.35519 0.35546 0.35578 0.35629 Eigenvalues --- 0.35810 0.35953 0.36155 0.36472 0.37427 Eigenvalues --- 0.38863 0.39964 0.40472 0.42534 0.42656 Eigenvalues --- 0.43511 0.43629 0.45682 0.45864 0.46020 Eigenvalues --- 0.46730 0.46964 0.47158 0.47528 0.48078 Eigenvalues --- 0.48531 0.49793 0.50285 0.51388 0.52538 Eigenvalues --- 0.52869 0.53685 0.54431 0.56375 0.60086 Eigenvalues --- 0.64554 0.67921 1.30131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.65495174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53057 0.46943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 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0.00000 -0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 0.00000 0.00000 -3.11092 D102 0.02602 -0.00000 -0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.884434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947457 6.664913 2 9 0 -2.011506 10.803141 2.889737 3 9 0 2.350434 9.529469 -0.057388 4 8 0 1.107022 8.410677 4.442215 5 7 0 1.134170 11.170694 5.057509 6 7 0 2.182717 10.901415 5.860917 7 7 0 2.701747 12.555597 4.412714 8 7 0 -0.483065 7.355949 6.490667 9 7 0 3.712697 4.225009 12.039367 10 6 0 3.095490 11.756023 5.439320 11 6 0 1.462220 12.152980 4.199069 12 6 0 -0.086750 10.392942 5.137924 13 6 0 -0.044995 9.172810 4.182697 14 6 0 -1.330247 8.307955 4.366113 15 6 0 -1.303579 7.079375 3.446955 16 6 0 -1.463253 7.860833 5.798742 17 6 0 -2.194709 7.255928 8.035814 18 6 0 -0.876004 7.013143 7.769665 19 6 0 2.938087 4.698300 11.320500 20 6 0 0.107474 6.424447 8.696816 21 6 0 -0.142989 6.372033 10.074297 22 6 0 0.779608 5.803843 10.938404 23 6 0 1.975771 5.285775 10.427671 24 6 0 2.242405 5.340237 9.055332 25 6 0 1.310173 5.907516 8.199277 26 6 0 0.061079 9.664470 2.744108 27 6 0 1.175291 9.353175 1.965816 28 6 0 1.265839 9.842498 0.671815 29 6 0 0.286641 10.641021 0.103427 30 6 0 -0.829849 10.957621 0.870886 31 6 0 -0.920229 10.467506 2.162852 32 1 0 4.075913 11.808793 5.890959 33 1 0 0.774569 12.537126 3.457960 34 1 0 0.973774 7.975258 5.303786 35 1 0 -2.195502 8.928245 4.118764 36 1 0 -2.751225 7.051415 8.938367 37 1 0 -1.057081 6.792596 10.479344 38 1 0 0.584407 5.766398 12.004040 39 1 0 3.171395 4.937474 8.667880 40 1 0 1.505810 5.947191 7.134012 41 1 0 1.965606 8.736366 2.373616 42 1 0 0.400006 11.002651 -0.911410 43 1 0 -1.629124 11.578434 0.483686 44 1 0 -0.935017 11.038168 4.903698 45 1 0 -0.171305 10.052913 6.171595 46 1 0 -0.415649 6.478941 3.655545 47 1 0 -2.191445 6.465191 3.611185 48 1 0 -1.283120 7.386013 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828286 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660530 4.226026 4.800438 0.000000 5 N 5.455302 3.837918 5.507730 2.827900 0.000000 6 N 5.987597 5.140922 6.077558 3.061636 1.348119 7 N 7.641820 5.254076 5.409500 4.441214 2.188838 8 N 2.555509 5.214016 7.458547 2.799461 4.384252 9 N 9.343828 12.639385 13.278725 9.056824 10.180259 10 C 7.260393 5.787035 5.977161 4.017407 2.082106 11 C 6.584066 3.950087 5.078304 3.766977 1.345147 12 C 4.072501 2.987858 5.803164 2.416294 1.449831 13 C 4.022189 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978214 5.882760 2.440620 3.840138 15 C 3.723265 3.831199 5.624517 2.928123 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272144 17 C 1.716959 6.252871 9.556528 5.014860 5.939455 18 C 2.539534 6.282289 8.832019 4.117938 5.355541 19 C 8.188716 11.525855 12.375050 8.027785 9.185371 20 C 3.984517 7.575303 9.555529 4.800608 6.068403 21 C 4.696666 8.645460 10.901266 6.118737 7.058785 22 C 6.071687 9.877467 11.715598 7.007371 7.969550 23 C 6.755366 10.156780 11.317499 6.807747 8.011192 24 C 6.293535 9.271119 10.030105 5.656637 7.155767 25 C 4.977567 7.949335 9.075969 4.519137 6.132106 26 C 5.240828 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650569 3.586591 28 C 7.575751 4.072224 1.343901 4.036242 4.584294 29 C 7.801856 3.615423 2.349607 4.946973 5.053888 30 C 6.868948 2.344342 3.607701 4.795079 4.629318 31 C 5.549087 1.353477 4.062833 3.679102 3.618573 32 H 8.065736 6.861148 6.599655 4.739237 3.123406 33 H 6.731975 3.330435 4.887436 4.255216 2.134246 34 H 4.165588 4.768276 5.749169 0.974498 3.208923 35 H 2.834426 2.249355 6.202197 3.358447 4.122685 36 H 2.452827 7.156016 10.634439 6.078573 6.864824 37 H 4.417731 8.636986 11.407206 6.614261 7.305177 38 H 6.771102 10.732104 12.757649 8.027859 8.818330 39 H 7.120634 9.729104 9.893973 5.846453 7.485860 40 H 4.918530 7.346131 8.078511 3.670635 5.633379 41 H 6.582505 4.511691 2.585901 2.263259 3.717596 42 H 8.834314 4.505986 2.589167 5.989950 6.016247 43 H 7.291842 2.556634 4.508647 5.761175 5.359282 44 H 4.094795 2.295671 6.138627 3.359554 2.079124 45 H 3.531319 3.836636 6.740430 2.705885 2.048142 46 H 4.207392 4.672465 5.544619 2.582437 5.136145 47 H 3.481057 4.401213 6.593700 3.918598 5.940818 48 H 4.619230 3.528222 4.881587 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480325 6.441836 0.000000 9 N 9.224341 11.339601 7.628583 0.000000 10 C 1.319565 1.359512 5.768192 10.032832 0.000000 11 C 2.201651 1.320671 5.661012 11.374868 2.088868 12 C 2.435517 3.602599 3.348179 10.005453 3.474979 13 C 3.281342 4.363570 2.969783 10.016399 4.256141 14 C 4.615344 5.856758 2.477450 10.048908 5.712101 15 C 5.708718 6.853053 3.164477 10.350844 6.722527 16 C 4.747853 6.427216 1.301705 8.885667 6.006982 17 C 6.097673 8.073947 2.308075 7.753215 7.414772 18 C 5.302618 7.401906 1.381215 6.860045 6.610460 19 C 8.297967 10.464725 6.488041 1.157927 9.188280 20 C 5.691415 7.916741 2.466481 5.385889 6.925693 21 C 6.608841 8.853390 3.731776 4.830893 7.807567 22 C 7.330405 9.584646 4.877063 3.508253 8.428029 23 C 7.241097 9.463460 5.082470 2.596092 8.246304 24 C 6.413623 8.592224 4.250740 3.508555 7.413879 25 C 5.582857 7.776344 2.869323 4.832105 6.708931 26 C 3.968108 4.256288 4.434193 11.372067 4.565787 27 C 4.310890 4.309627 5.216640 11.585031 4.639620 28 C 5.374826 4.839118 6.565106 12.913734 5.453284 29 C 6.067257 5.297951 7.223640 13.977472 6.132260 30 C 5.829162 5.250737 6.683879 13.809336 6.075880 31 C 4.846880 4.747706 5.348166 12.568943 5.340555 32 H 2.099626 2.152036 6.400918 9.769781 1.080737 33 H 3.229959 2.150793 6.133803 12.303025 3.150014 34 H 3.214706 4.975882 1.978538 8.181328 4.337537 35 H 5.108552 6.101404 3.321216 10.943637 6.142865 36 H 6.974022 8.972873 3.350899 7.706299 8.280141 37 H 6.979151 9.173056 4.068956 5.637105 8.202517 38 H 8.164616 10.402143 5.836391 3.487596 9.234538 39 H 6.665217 8.738582 4.893298 3.488200 7.544665 40 H 5.159778 7.246154 2.520738 5.647899 6.256324 41 H 4.110456 4.391622 4.985143 10.808858 4.448990 42 H 7.003765 6.004660 8.298734 14.987760 6.940099 43 H 6.625942 5.928621 7.431463 14.701757 6.849221 44 H 3.264236 3.971109 4.035030 10.905877 4.128825 45 H 2.521487 4.196608 2.733608 9.136776 3.756163 46 H 5.583319 6.871478 2.968435 9.613112 6.584645 47 H 6.623796 7.853586 3.464596 10.531456 7.699783 48 H 6.029631 6.830789 4.169472 11.308889 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483360 17 C 7.216291 4.762574 4.810636 3.914175 4.677918 18 C 6.680896 4.355689 4.268616 3.669747 4.344310 19 C 10.414663 8.933243 8.936903 8.922543 9.254942 20 C 7.408181 5.334078 5.287156 4.936561 5.475495 21 C 8.397282 6.366997 6.524178 6.143349 6.765276 22 C 9.284187 7.446877 7.594043 7.342825 7.879623 23 C 9.285350 7.636660 7.628384 7.536964 7.918430 24 C 8.402704 6.804474 6.607827 6.599997 6.859482 25 C 7.418261 5.607345 5.350845 5.237087 5.548831 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592862 3.568772 2.536965 3.623759 3.675423 28 C 4.221186 4.698788 3.806975 4.768891 4.683818 29 C 4.521315 5.054416 4.348111 5.121330 5.137441 30 C 4.214174 4.367914 3.843129 4.414492 4.679887 31 C 3.558521 3.090518 2.553830 3.112256 3.643530 32 H 3.132467 4.460881 5.181550 6.618731 7.568322 33 H 1.081515 2.856864 3.537733 4.810497 5.840023 34 H 4.348831 2.645262 1.931026 2.509668 3.071932 35 H 4.876914 2.762401 2.165313 1.092981 2.159902 36 H 8.138797 5.719143 5.868594 4.950109 5.679091 37 H 8.632638 6.514200 6.807165 6.304167 7.042549 38 H 10.123070 8.306558 8.554133 8.274258 8.860706 39 H 8.657660 7.268991 6.957018 7.080263 7.202166 40 H 6.864954 5.126920 4.638952 4.612775 4.771677 41 H 3.906267 3.820707 2.739666 3.875077 3.819063 42 H 5.344956 6.099436 5.431047 6.173120 6.106524 43 H 4.867297 5.044427 4.688195 5.085135 5.397080 44 H 2.736065 1.091209 2.188959 2.810564 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001377 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239790 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155709 3.758874 2.487237 3.722141 1.400446 26 C 3.861021 6.236330 5.758810 10.319619 6.777510 27 C 4.886750 7.252601 6.585456 10.596482 7.417820 28 C 6.136800 8.537811 7.935503 11.943771 8.799177 29 C 6.574815 8.974337 8.560634 12.967992 9.573815 30 C 5.854491 8.179338 7.946961 12.750328 9.092493 31 C 4.506586 6.813972 6.585662 11.490555 7.752109 32 H 6.802739 8.040503 7.144878 9.018518 7.253450 33 H 5.688130 7.593708 7.199276 11.311389 8.078086 34 H 2.489413 4.245080 3.229227 7.127260 3.829902 35 H 2.120821 4.259099 4.328715 9.803630 5.703619 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818106 2.734906 2.724663 4.588571 2.160815 38 H 6.861872 5.068431 4.649419 2.673550 3.405616 39 H 6.185301 5.879609 4.636445 2.673579 3.405810 40 H 3.776283 4.027391 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337317 9.863996 6.984303 42 H 7.639954 10.041080 9.638747 13.993081 10.647231 43 H 6.488289 8.720011 8.631024 13.624691 9.850628 44 H 3.342992 5.069745 4.941465 9.816833 6.063081 45 H 2.571646 3.923340 3.505800 8.053038 4.429473 46 H 2.756881 4.791192 4.174121 8.553933 5.068634 47 H 2.695085 4.494733 4.395861 9.426958 5.581248 48 H 3.437677 5.711745 5.399180 10.229341 6.521011 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038250 9.086651 9.048545 7.955421 6.740461 27 C 8.739138 9.657208 9.422712 8.216060 7.123679 28 C 10.121046 11.043097 10.790943 9.565949 8.494041 29 C 10.854819 11.875944 11.752525 10.585836 9.433795 30 C 10.305443 11.423953 11.461827 10.391290 9.153610 31 C 8.942481 10.082139 10.175677 9.154093 7.887118 32 H 8.053435 8.508922 8.218402 7.430830 6.913951 33 H 9.089895 10.064500 10.129257 9.234735 8.168151 34 H 5.155121 6.041661 5.872949 4.756770 3.573877 35 H 6.798191 8.069737 8.394607 7.545762 6.169696 36 H 2.924857 4.245393 5.261179 5.279976 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326868 9.130273 8.762105 7.500376 6.509248 42 H 11.934120 12.945648 12.796111 11.610052 10.478236 43 H 11.013402 12.183966 12.307545 11.286140 10.016443 44 H 7.009652 8.170421 8.489817 7.732948 6.498101 45 H 5.364771 6.456106 6.741642 6.029200 4.846709 46 H 6.425430 7.411102 7.280401 6.125324 4.893924 47 H 6.780609 7.934272 8.075964 7.110786 5.798528 48 H 7.825699 8.926546 8.915964 7.805393 6.523561 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463554 6.245182 7.015540 7.070511 33 H 3.044799 3.539014 3.907042 3.884093 3.429569 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021710 4.065967 36 H 7.287384 8.326590 9.605354 10.008500 9.167027 37 H 8.326573 9.166254 10.530217 11.147897 10.474805 38 H 10.060576 10.676144 12.062265 12.863716 12.365113 39 H 8.192048 8.270460 9.572223 10.686539 10.632273 40 H 5.930993 6.198405 7.549237 8.540933 8.353829 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347474 3.694251 4.800370 5.516671 5.290034 47 H 4.007626 4.731025 5.656757 5.990228 5.435541 48 H 2.667862 3.178203 3.938773 4.281109 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972032 4.165192 0.000000 34 H 4.434412 4.966289 4.925179 0.000000 35 H 2.796648 7.125229 4.720382 3.515220 0.000000 36 H 7.805756 8.861668 8.518163 5.285763 5.201912 37 H 9.093280 8.518400 9.254966 5.684142 6.805437 38 H 11.009693 9.277441 10.904788 7.065697 8.938834 39 H 9.467737 7.466222 9.520649 5.037341 8.088529 40 H 7.143623 6.519892 7.581247 2.783136 5.628332 41 H 3.371841 5.124930 4.127971 3.185735 4.516324 42 H 3.388286 7.773955 4.646106 6.937072 6.028472 43 H 2.134547 7.863785 3.942479 6.556776 4.534102 44 H 2.799663 5.165072 2.694386 3.631111 2.580062 45 H 4.099121 4.604426 3.798658 2.526054 3.094570 46 H 4.288517 7.319736 6.177156 2.624150 3.062930 47 H 4.442092 8.545831 6.759371 3.894074 2.514814 48 H 3.111745 7.776601 5.647115 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304717 0.000000 38 H 4.709146 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753668 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866662 10.172192 7.450052 5.536450 42 H 11.070710 12.230982 13.937761 11.671751 9.566049 43 H 9.655809 11.097056 13.091907 11.581380 9.260969 44 H 5.955784 7.009109 8.973019 8.261365 6.070419 45 H 4.829079 5.474575 7.277550 6.600970 4.538272 46 H 5.804382 6.861053 8.438317 6.353465 4.009302 47 H 5.388496 6.968901 8.867563 7.527558 5.133063 48 H 6.710696 8.105473 9.918254 8.070912 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552398 7.169195 6.066692 1.778073 0.000000 46 H 3.522738 6.479685 6.126829 4.755437 4.377612 47 H 4.896006 6.910718 6.020191 4.915416 4.848547 48 H 3.518282 5.183663 4.622090 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722498 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930329686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000038 0.000008 -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 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3567 3374. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000022 -0.000003027 -0.000001275 2 9 -0.000000967 -0.000001314 -0.000000252 3 9 0.000001047 0.000002882 0.000000887 4 8 0.000000442 0.000000829 0.000000206 5 7 -0.000001996 0.000000764 0.000000939 6 7 -0.000002090 0.000001360 0.000001009 7 7 -0.000002796 0.000002095 0.000001676 8 7 0.000000591 -0.000000795 -0.000000402 9 7 0.000001241 0.000001317 0.000000149 10 6 -0.000002661 0.000002350 0.000001766 11 6 -0.000002576 0.000001137 0.000001245 12 6 -0.000001432 -0.000000280 0.000000317 13 6 -0.000000096 0.000000059 -0.000000019 14 6 0.000000560 -0.000001089 -0.000000615 15 6 0.000001875 -0.000000854 -0.000000860 16 6 0.000000456 -0.000001551 -0.000000751 17 6 0.000000196 -0.000002729 -0.000001168 18 6 0.000000487 -0.000001507 -0.000000767 19 6 0.000001388 0.000000597 0.000000154 20 6 0.000000630 -0.000000938 -0.000000547 21 6 0.000000201 -0.000001442 -0.000000745 22 6 0.000000273 -0.000000831 -0.000000451 23 6 0.000000856 0.000000266 -0.000000250 24 6 0.000001399 0.000000744 -0.000000201 25 6 0.000001097 0.000000204 -0.000000243 26 6 -0.000000042 0.000000404 0.000000195 27 6 0.000000514 0.000001470 0.000000448 28 6 0.000000498 0.000001854 0.000000651 29 6 0.000000087 0.000001184 0.000000454 30 6 -0.000000424 0.000000104 0.000000165 31 6 -0.000000479 -0.000000263 0.000000055 32 1 -0.000002813 0.000002944 0.000001991 33 1 -0.000002604 0.000000814 0.000001025 34 1 0.000000494 0.000000560 0.000000113 35 1 0.000000110 -0.000001728 -0.000000763 36 1 0.000000022 -0.000003324 -0.000001391 37 1 -0.000000273 -0.000002285 -0.000000863 38 1 0.000000064 -0.000001294 -0.000000524 39 1 0.000001853 0.000001570 0.000000148 40 1 0.000001529 0.000000559 -0.000000186 41 1 0.000000862 0.000002020 0.000000586 42 1 0.000000121 0.000001510 0.000000593 43 1 -0.000000801 -0.000000450 0.000000039 44 1 -0.000001862 -0.000000883 0.000000115 45 1 -0.000001474 -0.000000572 0.000000183 46 1 0.000002255 -0.000000198 -0.000000721 47 1 0.000002269 -0.000001636 -0.000001315 48 1 0.000001949 -0.000000604 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 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 0.000000273 RMS 0.000000055 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 75 107 128 DE= 3.87D-11 DEPred=-1.88D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00251 0.00392 0.00452 0.00640 Eigenvalues --- 0.00723 0.01047 0.01157 0.01400 0.01626 Eigenvalues --- 0.01735 0.01829 0.01914 0.02094 0.02102 Eigenvalues --- 0.02136 0.02153 0.02169 0.02187 0.02202 Eigenvalues --- 0.02206 0.02214 0.02229 0.02235 0.02252 Eigenvalues --- 0.02268 0.02270 0.02280 0.02314 0.02429 Eigenvalues --- 0.02499 0.02805 0.03070 0.03780 0.04497 Eigenvalues --- 0.04774 0.04904 0.05230 0.05397 0.05569 Eigenvalues --- 0.05669 0.05854 0.06530 0.06952 0.07224 Eigenvalues --- 0.07703 0.08603 0.08910 0.09395 0.12790 Eigenvalues --- 0.14278 0.14813 0.15536 0.15939 0.15976 Eigenvalues --- 0.15989 0.15996 0.16001 0.16004 0.16008 Eigenvalues --- 0.16011 0.16040 0.16225 0.17434 0.17840 Eigenvalues --- 0.19087 0.20173 0.21719 0.21975 0.22137 Eigenvalues --- 0.22895 0.22997 0.23125 0.23570 0.23915 Eigenvalues --- 0.24352 0.24519 0.24642 0.24822 0.25029 Eigenvalues --- 0.25043 0.25307 0.25611 0.25812 0.27634 Eigenvalues --- 0.27724 0.29356 0.30292 0.30892 0.31132 Eigenvalues --- 0.33465 0.33929 0.34260 0.34567 0.34612 Eigenvalues --- 0.34652 0.34842 0.35019 0.35373 0.35482 Eigenvalues --- 0.35498 0.35519 0.35545 0.35576 0.35620 Eigenvalues --- 0.35815 0.35961 0.36155 0.36545 0.37393 Eigenvalues --- 0.38854 0.39907 0.40447 0.42538 0.42659 Eigenvalues --- 0.43474 0.43618 0.45677 0.45864 0.46021 Eigenvalues --- 0.46773 0.46971 0.47134 0.47496 0.48081 Eigenvalues --- 0.48520 0.49837 0.50238 0.51313 0.52439 Eigenvalues --- 0.52961 0.53680 0.54423 0.56385 0.60089 Eigenvalues --- 0.64548 0.67912 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.54923093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90647082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92418 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 -0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11259 D5 1.23694 0.00000 0.00000 -0.00001 -0.00001 1.23693 D6 -0.88287 -0.00000 0.00000 -0.00001 -0.00001 -0.88288 D7 -2.98105 -0.00000 0.00000 -0.00001 -0.00001 -2.98107 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 -0.00000 -0.00000 3.08471 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00793 D84 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.11652 0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 -0.00000 0.00000 0.00000 0.00000 0.00629 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000031 0.000004 NO Predicted change in Energy=-2.131328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963085 7.947390 6.664890 2 9 0 -2.011504 10.803158 2.889745 3 9 0 2.350424 9.529468 -0.057390 4 8 0 1.107011 8.410666 4.442209 5 7 0 1.134182 11.170673 5.057523 6 7 0 2.182720 10.901382 5.860939 7 7 0 2.701782 12.555553 4.412735 8 7 0 -0.483070 7.355956 6.490663 9 7 0 3.712726 4.225091 12.039380 10 6 0 3.095508 11.755975 5.439346 11 6 0 1.462251 12.152951 4.199083 12 6 0 -0.086747 10.392935 5.137929 13 6 0 -0.045002 9.172806 4.182696 14 6 0 -1.330259 8.307959 4.366109 15 6 0 -1.303605 7.079389 3.446938 16 6 0 -1.463264 7.860821 5.798734 17 6 0 -2.194727 7.255866 8.035791 18 6 0 -0.876012 7.013123 7.769653 19 6 0 2.938110 4.698363 11.320508 20 6 0 0.107472 6.424447 8.696809 21 6 0 -0.142987 6.372048 10.074291 22 6 0 0.779618 5.803878 10.938403 23 6 0 1.975785 5.285815 10.427673 24 6 0 2.242415 5.340262 9.055332 25 6 0 1.310176 5.907521 8.199273 26 6 0 0.061073 9.664474 2.744109 27 6 0 1.175283 9.353173 1.965815 28 6 0 1.265833 9.842501 0.671816 29 6 0 0.286640 10.641035 0.103433 30 6 0 -0.829846 10.957639 0.870894 31 6 0 -0.920229 10.467519 2.162857 32 1 0 4.075928 11.808733 5.890992 33 1 0 0.774610 12.537106 3.457968 34 1 0 0.973766 7.975253 5.303782 35 1 0 -2.195511 8.928259 4.118771 36 1 0 -2.751247 7.051323 8.938335 37 1 0 -1.057081 6.792609 10.479334 38 1 0 0.584421 5.766447 12.004040 39 1 0 3.171407 4.937503 8.667884 40 1 0 1.505810 5.947185 7.134007 41 1 0 1.965593 8.736357 2.373611 42 1 0 0.400007 11.002669 -0.911402 43 1 0 -1.629118 11.578460 0.483698 44 1 0 -0.935006 11.038172 4.903701 45 1 0 -0.171313 10.052903 6.171598 46 1 0 -0.415676 6.478948 3.655516 47 1 0 -2.191473 6.465208 3.611168 48 1 0 -1.283151 7.386037 2.398770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828316 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660539 4.226027 4.800436 0.000000 5 N 5.455344 3.837925 5.507734 2.827895 0.000000 6 N 5.987630 5.140930 6.077572 3.061635 1.348119 7 N 7.641864 5.254089 5.409497 4.441199 2.188838 8 N 2.555509 5.214012 7.458541 2.799453 4.384228 9 N 9.343828 12.639367 13.278710 9.056809 10.180193 10 C 7.260429 5.787046 5.977173 4.017399 2.082106 11 C 6.584114 3.950100 5.078295 3.766963 1.345147 12 C 4.072544 2.987859 5.803165 2.416294 1.449831 13 C 4.022206 2.863023 4.882992 1.405468 2.479368 14 C 2.842626 2.978215 5.882759 2.440620 3.840137 15 C 3.723240 3.831193 5.624512 2.928128 5.027464 16 C 1.734123 4.173743 7.184900 2.957838 4.272146 17 C 1.716959 6.252891 9.556529 5.014865 5.939480 18 C 2.539534 6.282294 8.832015 4.117936 5.355534 19 C 8.188715 11.525839 12.375035 8.027771 9.185310 20 C 3.984517 7.575300 9.555521 4.800600 6.068376 21 C 4.696666 8.645449 10.901254 6.118725 7.058747 22 C 6.071687 9.877452 11.715584 7.007358 7.969501 23 C 6.755366 10.156767 11.317486 6.807734 8.011140 24 C 6.293533 9.271113 10.030096 5.656627 7.155721 25 C 4.977565 7.949334 9.075963 4.519130 6.132074 26 C 5.240843 2.369259 3.620463 2.355751 2.961770 27 C 6.417447 3.621010 2.346358 2.650568 3.586594 28 C 7.575760 4.072224 1.343901 4.036241 4.584299 29 C 7.801869 3.615423 2.349607 4.946972 5.053895 30 C 6.868966 2.344342 3.607701 4.795079 4.629325 31 C 5.549108 1.353477 4.062833 3.679102 3.618580 32 H 8.065767 6.861159 6.599672 4.739230 3.123406 33 H 6.732028 3.330449 4.887415 4.255200 2.134246 34 H 4.165595 4.768277 5.749169 0.974499 3.208907 35 H 2.834430 2.249357 6.202201 3.358447 4.122684 36 H 2.452827 7.156041 10.634440 6.078578 6.864859 37 H 4.417732 8.636972 11.407192 6.614248 7.305142 38 H 6.771103 10.732086 12.757633 8.027844 8.818276 39 H 7.120633 9.729099 9.893966 5.846445 7.485813 40 H 4.918528 7.346137 8.078509 3.670634 5.633357 41 H 6.582508 4.511692 2.585902 2.263257 3.717596 42 H 8.834327 4.505986 2.589167 5.989949 6.016254 43 H 7.291864 2.556633 4.508647 5.761175 5.359290 44 H 4.094853 2.295670 6.138621 3.359553 2.079124 45 H 3.531362 3.836632 6.740433 2.705890 2.048142 46 H 4.207368 4.672458 5.544606 2.582440 5.136143 47 H 3.481016 4.401209 6.593696 3.918601 5.940818 48 H 4.619208 3.528211 4.881586 3.307323 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480293 6.441806 0.000000 9 N 9.224257 11.339503 7.628583 0.000000 10 C 1.319565 1.359512 5.768158 10.032728 0.000000 11 C 2.201651 1.320671 5.660987 11.374791 2.088868 12 C 2.435517 3.602598 3.348164 10.005415 3.474979 13 C 3.281343 4.363566 2.969774 10.016381 4.256140 14 C 4.615341 5.856755 2.477452 10.048910 5.712098 15 C 5.708720 6.853047 3.164495 10.350877 6.722525 16 C 4.747849 6.427216 1.301705 8.885667 6.006978 17 C 6.097689 8.073971 2.308074 7.753214 7.414789 18 C 5.302602 7.401894 1.381215 6.860044 6.610442 19 C 8.297888 10.464636 6.488041 1.157927 9.188184 20 C 5.691376 7.916703 2.466481 5.385889 6.925649 21 C 6.608790 8.853341 3.731771 4.830893 7.807511 22 C 7.330340 9.584579 4.877060 3.508253 8.427955 23 C 7.241027 9.463384 5.082470 2.596093 8.246221 24 C 6.413561 8.592156 4.250743 3.508556 7.413805 25 C 5.582811 7.776294 2.869328 4.832105 6.708876 26 C 3.968117 4.256288 4.434187 11.372050 4.565794 27 C 4.310901 4.309623 5.216633 11.585015 4.639627 28 C 5.374839 4.839119 6.565101 12.913717 5.453295 29 C 6.067270 5.297959 7.223635 13.977455 6.132275 30 C 5.829173 5.250749 6.683875 13.809318 6.075895 31 C 4.846889 4.747715 5.348161 12.568925 5.340566 32 H 2.099626 2.152036 6.400882 9.769659 1.080737 33 H 3.229959 2.150793 6.133784 12.302957 3.150014 34 H 3.214689 4.975857 1.978531 8.181314 4.337514 35 H 5.108548 6.101405 3.321214 10.943633 6.142863 36 H 6.974048 8.972910 3.350899 7.706298 8.280170 37 H 6.979104 9.173014 4.068949 5.637105 8.202467 38 H 8.164546 10.402071 5.836386 3.487595 9.234458 39 H 6.665155 8.738508 4.893303 3.488201 7.544587 40 H 5.159745 7.246116 2.520748 5.647900 6.256281 41 H 4.110465 4.391612 4.985135 10.808843 4.448992 42 H 7.003779 6.004669 8.298730 14.987743 6.940115 43 H 6.625953 5.928637 7.431460 14.701739 6.849237 44 H 3.264235 3.971111 4.035022 10.905843 4.128825 45 H 2.521486 4.196609 2.733591 9.136740 3.756163 46 H 5.583321 6.871466 2.968458 9.613155 6.584640 47 H 6.623795 7.853581 3.464616 10.531498 7.699780 48 H 6.029637 6.830786 4.169488 11.308923 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827239 3.914049 2.551043 1.534592 0.000000 16 C 5.435063 2.956867 2.518799 1.506664 2.483359 17 C 7.216319 4.762603 4.810646 3.914175 4.677907 18 C 6.680890 4.355691 4.268615 3.669748 4.344317 19 C 10.414593 8.933208 8.936887 8.922545 9.254973 20 C 7.408153 5.334065 5.287149 4.936562 5.475512 21 C 8.397243 6.366974 6.524165 6.143346 6.765291 22 C 9.284135 7.446847 7.594027 7.342823 7.879644 23 C 9.285291 7.636630 7.628369 7.536965 7.918458 24 C 8.402652 6.804451 6.607817 6.600003 6.859512 25 C 7.418224 5.607331 5.350839 5.237093 5.548857 26 C 3.205116 2.506567 1.523982 2.531170 3.006489 27 C 3.592853 3.568772 2.536965 3.623759 3.675419 28 C 4.221181 4.698789 3.806975 4.768891 4.683813 29 C 4.521316 5.054416 4.348112 5.121330 5.137435 30 C 4.214181 4.367914 3.843129 4.414493 4.679880 31 C 3.558527 3.090519 2.553831 3.112256 3.643524 32 H 3.132467 4.460881 5.181549 6.618727 7.568320 33 H 1.081515 2.856864 3.537726 4.810497 5.840015 34 H 4.348810 2.645257 1.931024 2.509672 3.071947 35 H 4.876916 2.762397 2.165313 1.092982 2.159902 36 H 8.138838 5.719179 5.868607 4.950110 5.679075 37 H 8.632604 6.514177 6.807150 6.304160 7.042557 38 H 10.123013 8.306524 8.554114 8.274253 8.860725 39 H 8.657604 7.268968 6.957010 7.080271 7.202200 40 H 6.864926 5.126915 4.638953 4.612786 4.771705 41 H 3.906253 3.820707 2.739666 3.875076 3.819061 42 H 5.344957 6.099435 5.431047 6.173120 6.106517 43 H 4.867308 5.044427 4.688196 5.085136 5.397073 44 H 2.736067 1.091208 2.188959 2.810567 4.234381 45 H 3.312031 1.091441 2.178590 2.765461 4.188991 46 H 6.001366 4.198218 2.769872 2.164876 1.091994 47 H 6.785703 4.710404 3.502152 2.169644 1.092016 48 H 5.788077 4.239789 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715926 3.024277 2.501930 3.721214 1.401046 22 C 5.973084 4.402290 3.774170 2.455047 2.421080 23 C 6.315441 5.195707 4.263967 1.438166 2.789797 24 C 5.539920 4.939355 3.765106 2.455004 2.421152 25 C 4.155712 3.758870 2.487237 3.722142 1.400446 26 C 3.861023 6.236339 5.758809 10.319603 6.777504 27 C 4.886749 7.252605 6.585453 10.596467 7.417813 28 C 6.136800 8.537815 7.935501 11.943756 8.799171 29 C 6.574816 8.974344 8.560633 12.967977 9.573810 30 C 5.854494 8.179350 7.946963 12.750312 9.092488 31 C 4.506590 6.813986 6.585664 11.490540 7.752104 32 H 6.802733 8.040515 7.144856 9.018406 7.253399 33 H 5.688137 7.593742 7.199276 11.311328 8.078064 34 H 2.489415 4.245083 3.229225 7.127246 3.829895 35 H 2.120821 4.259101 4.328714 9.803626 5.703616 36 H 3.488736 1.079879 2.209928 6.601512 2.936594 37 H 4.818099 2.734913 2.724662 4.588572 2.160815 38 H 6.861869 5.068435 4.649419 2.673550 3.405616 39 H 6.185305 5.879604 4.636445 2.673580 3.405810 40 H 3.776289 4.027385 2.685767 4.597589 2.150692 41 H 4.924946 7.180557 6.337312 9.863982 6.984295 42 H 7.639955 10.041088 9.638746 13.993065 10.647226 43 H 6.488294 8.720025 8.631026 13.624674 9.850624 44 H 3.343007 5.069785 4.941475 9.816803 6.063075 45 H 2.571651 3.923371 3.505802 8.053005 4.429459 46 H 2.756882 4.791182 4.174132 8.553973 5.068657 47 H 2.695082 4.494712 4.395867 9.426998 5.581268 48 H 3.437676 5.711735 5.399187 10.229372 6.521027 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386971 0.000000 26 C 8.038238 9.086636 9.048532 7.955413 6.740457 27 C 8.739126 9.657194 9.422699 8.216051 7.123673 28 C 10.121035 11.043083 10.790930 9.565940 8.494036 29 C 10.854807 11.875929 11.752512 10.585828 9.433791 30 C 10.305432 11.423938 11.461814 10.391282 9.153607 31 C 8.942469 10.082124 10.175664 9.154086 7.887116 32 H 8.053371 8.508837 8.218305 7.430743 6.913888 33 H 9.089865 10.064456 10.129207 9.234690 8.168121 34 H 5.155109 6.041648 5.872936 4.756761 3.573871 35 H 6.798182 8.069729 8.394603 7.545763 6.169699 36 H 2.924865 4.245398 5.261177 5.279969 4.283649 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409612 3.875935 39 H 3.875708 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875735 3.392127 2.145328 1.083807 41 H 8.326856 9.130259 8.762092 7.500366 6.509241 42 H 11.934108 12.945633 12.796098 11.610044 10.478232 43 H 11.013391 12.183951 12.307532 11.286133 10.016441 44 H 7.009636 8.170397 8.489793 7.732931 6.498093 45 H 5.364747 6.456076 6.741613 6.029179 4.846696 46 H 6.425453 7.411133 7.280437 6.125363 4.893958 47 H 6.780629 7.934300 8.075999 7.110822 5.798558 48 H 7.825712 8.926566 8.915991 7.805423 6.523587 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533514 5.463565 6.245198 7.015559 7.070528 33 H 3.044790 3.538995 3.907024 3.884084 3.429570 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742969 4.022191 4.969732 5.021715 4.065972 36 H 7.287395 8.326595 9.605360 10.008510 9.167043 37 H 8.326559 9.166240 10.530203 11.147883 10.474790 38 H 10.060558 10.676127 12.062249 12.863698 12.365095 39 H 8.192041 8.270453 9.572216 10.686533 10.632268 40 H 5.930995 6.198405 7.549238 8.540935 8.353833 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746463 3.990453 4.917537 4.969176 4.034981 45 H 3.457247 4.471192 5.688344 6.113775 5.417534 46 H 3.347466 3.694241 4.800358 5.516658 5.290022 47 H 4.007624 4.731022 5.656754 5.990224 5.435537 48 H 2.667859 3.178203 3.938770 4.281102 3.911040 31 32 33 34 35 31 C 0.000000 32 H 6.376475 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434413 4.966266 4.925160 0.000000 35 H 2.796652 7.125226 4.720387 3.515222 0.000000 36 H 7.805774 8.861691 8.518210 5.285767 5.201915 37 H 9.093265 8.518343 9.254940 5.684129 6.805423 38 H 11.009674 9.277349 10.904739 7.065682 8.938822 39 H 9.467731 7.466130 9.520600 5.037334 8.088533 40 H 7.143627 6.519842 7.581225 2.783137 5.628341 41 H 3.371841 5.124937 4.127949 3.185734 4.516325 42 H 3.388286 7.773976 4.646098 6.937072 6.028477 43 H 2.134547 7.863803 3.942486 6.556777 4.534107 44 H 2.799658 5.165073 2.694390 3.631108 2.580061 45 H 4.099120 4.604426 3.798660 2.526052 3.094559 46 H 4.288508 7.319732 6.177142 2.624168 3.062930 47 H 4.442088 8.545828 6.759368 3.894087 2.514815 48 H 3.111735 7.776605 5.647105 3.725580 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304737 0.000000 38 H 4.709155 2.464197 0.000000 39 H 6.294380 4.960130 4.302277 0.000000 40 H 4.753657 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866648 10.172176 7.450044 5.536447 42 H 11.070721 12.230968 13.937743 11.671745 9.566051 43 H 9.655829 11.097042 13.091888 11.581375 9.260974 44 H 5.955834 7.009093 8.972990 8.261348 6.070419 45 H 4.829117 5.474550 7.277515 6.600950 4.538270 46 H 5.804367 6.861069 8.438347 6.353507 4.009337 47 H 5.388468 6.968913 8.867590 7.527599 5.133093 48 H 6.710682 8.105479 9.918272 8.070948 5.680763 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484772 5.966485 4.506676 0.000000 45 H 4.552402 7.169195 6.066690 1.778073 0.000000 46 H 3.522729 6.479671 6.126818 4.755438 4.377618 47 H 4.896004 6.910713 6.020187 4.915419 4.848546 48 H 3.518286 5.183656 4.622078 4.442294 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358987 0.0722502 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934645733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000060 -0.000012 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 3.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000227 -0.000002966 -0.000001269 2 9 -0.000000874 -0.000001383 -0.000000254 3 9 0.000001169 0.000002879 0.000000816 4 8 0.000000494 0.000000743 0.000000268 5 7 -0.000001686 0.000000946 0.000000572 6 7 -0.000001962 0.000001178 0.000001282 7 7 -0.000002950 0.000002055 0.000001587 8 7 0.000000557 -0.000001026 -0.000000673 9 7 0.000001265 0.000001197 0.000000120 10 6 -0.000002827 0.000002383 0.000001755 11 6 -0.000002506 0.000001427 0.000001361 12 6 -0.000001777 -0.000000635 0.000000273 13 6 -0.000000160 0.000000312 -0.000000122 14 6 0.000000464 -0.000001321 -0.000000596 15 6 0.000001986 -0.000000757 -0.000000792 16 6 0.000000393 -0.000001396 -0.000000849 17 6 0.000000092 -0.000002474 -0.000001101 18 6 0.000000387 -0.000001576 -0.000000613 19 6 0.000001066 0.000000864 -0.000000012 20 6 0.000000731 -0.000000952 -0.000000575 21 6 0.000000197 -0.000001424 -0.000000629 22 6 0.000000577 -0.000001035 -0.000000508 23 6 0.000000899 0.000000225 -0.000000280 24 6 0.000001461 0.000000681 0.000000215 25 6 0.000001112 0.000000226 -0.000000269 26 6 -0.000000100 0.000000423 0.000000226 27 6 0.000000591 0.000001522 0.000000341 28 6 0.000000354 0.000001834 0.000000885 29 6 0.000000111 0.000001194 0.000000386 30 6 -0.000000403 0.000000096 0.000000098 31 6 -0.000000569 -0.000000318 0.000000240 32 1 -0.000002833 0.000002944 0.000001977 33 1 -0.000002556 0.000000755 0.000001082 34 1 0.000000513 0.000000542 0.000000094 35 1 0.000000113 -0.000001746 -0.000000785 36 1 0.000000063 -0.000003281 -0.000001349 37 1 -0.000000316 -0.000002279 -0.000000891 38 1 0.000000038 -0.000001322 -0.000000589 39 1 0.000001791 0.000001604 0.000000134 40 1 0.000001520 0.000000614 -0.000000235 41 1 0.000000865 0.000002053 0.000000568 42 1 0.000000102 0.000001510 0.000000593 43 1 -0.000000810 -0.000000468 0.000000020 44 1 -0.000001843 -0.000000846 0.000000121 45 1 -0.000001401 -0.000000544 0.000000212 46 1 0.000002234 -0.000000205 -0.000000745 47 1 0.000002259 -0.000001641 -0.000001312 48 1 0.000001941 -0.000000612 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000069 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 75 107 129 DE= 2.50D-11 DEPred=-2.13D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00210 0.00241 0.00397 0.00560 0.00666 Eigenvalues --- 0.00730 0.01042 0.01151 0.01431 0.01625 Eigenvalues --- 0.01732 0.01829 0.01920 0.02096 0.02110 Eigenvalues --- 0.02150 0.02153 0.02173 0.02186 0.02202 Eigenvalues --- 0.02205 0.02214 0.02229 0.02234 0.02253 Eigenvalues --- 0.02268 0.02271 0.02282 0.02327 0.02427 Eigenvalues --- 0.02500 0.02919 0.03083 0.03792 0.04505 Eigenvalues --- 0.04803 0.04892 0.05216 0.05401 0.05568 Eigenvalues --- 0.05669 0.05850 0.06550 0.06949 0.07250 Eigenvalues --- 0.07699 0.08672 0.08905 0.09454 0.12783 Eigenvalues --- 0.14291 0.14824 0.15539 0.15941 0.15975 Eigenvalues --- 0.15989 0.15995 0.16001 0.16004 0.16010 Eigenvalues --- 0.16013 0.16040 0.16224 0.17484 0.17839 Eigenvalues --- 0.19037 0.20109 0.21616 0.21969 0.22069 Eigenvalues --- 0.22897 0.22992 0.23093 0.23530 0.23915 Eigenvalues --- 0.24337 0.24529 0.24618 0.24860 0.25027 Eigenvalues --- 0.25063 0.25301 0.25624 0.25815 0.27599 Eigenvalues --- 0.27666 0.29400 0.30317 0.30841 0.31238 Eigenvalues --- 0.33456 0.33964 0.34248 0.34567 0.34610 Eigenvalues --- 0.34678 0.34808 0.35011 0.35380 0.35481 Eigenvalues --- 0.35496 0.35519 0.35546 0.35578 0.35630 Eigenvalues --- 0.35815 0.35956 0.36153 0.36512 0.37449 Eigenvalues --- 0.38889 0.39991 0.40406 0.42539 0.42655 Eigenvalues --- 0.43353 0.43629 0.45674 0.45863 0.45999 Eigenvalues --- 0.46748 0.46960 0.47163 0.47534 0.48079 Eigenvalues --- 0.48546 0.49777 0.50223 0.51463 0.52577 Eigenvalues --- 0.52904 0.53689 0.54392 0.56362 0.60088 Eigenvalues --- 0.64565 0.67902 1.30128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.97490053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10286941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 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 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.021614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947462 6.664913 2 9 0 -2.011505 10.803142 2.889741 3 9 0 2.350430 9.529472 -0.057393 4 8 0 1.107022 8.410672 4.442211 5 7 0 1.134173 11.170689 5.057507 6 7 0 2.182721 10.901410 5.860915 7 7 0 2.701748 12.555594 4.412712 8 7 0 -0.483066 7.355947 6.490666 9 7 0 3.712696 4.225015 12.039371 10 6 0 3.095493 11.756019 5.439318 11 6 0 1.462222 12.152976 4.199068 12 6 0 -0.086747 10.392936 5.137924 13 6 0 -0.044995 9.172806 4.182695 14 6 0 -1.330247 8.307952 4.366111 15 6 0 -1.303579 7.079372 3.446954 16 6 0 -1.463253 7.860832 5.798741 17 6 0 -2.194708 7.255935 8.035816 18 6 0 -0.876004 7.013144 7.769666 19 6 0 2.938086 4.698304 11.320503 20 6 0 0.107473 6.424448 8.696817 21 6 0 -0.142995 6.372024 10.074296 22 6 0 0.779602 5.803835 10.938404 23 6 0 1.975771 5.285777 10.427673 24 6 0 2.242409 5.340248 9.055335 25 6 0 1.310178 5.907527 8.199280 26 6 0 0.061078 9.664469 2.744106 27 6 0 1.175289 9.353174 1.965812 28 6 0 1.265836 9.842500 0.671813 29 6 0 0.286639 10.641027 0.103428 30 6 0 -0.829850 10.957626 0.870889 31 6 0 -0.920230 10.467507 2.162854 32 1 0 4.075916 11.808790 5.890956 33 1 0 0.774570 12.537123 3.457960 34 1 0 0.973775 7.975252 5.303781 35 1 0 -2.195502 8.928243 4.118763 36 1 0 -2.751224 7.051426 8.938369 37 1 0 -1.057091 6.792578 10.479342 38 1 0 0.584397 5.766383 12.004039 39 1 0 3.171403 4.937493 8.667885 40 1 0 1.505819 5.947209 7.134016 41 1 0 1.965603 8.736363 2.373610 42 1 0 0.400003 11.002660 -0.911408 43 1 0 -1.629125 11.578441 0.483692 44 1 0 -0.935015 11.038163 4.903702 45 1 0 -0.171298 10.052906 6.171594 46 1 0 -0.415649 6.478938 3.655543 47 1 0 -2.191445 6.465189 3.611184 48 1 0 -1.283121 7.386009 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828280 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660531 4.226025 4.800438 0.000000 5 N 5.455297 3.837915 5.507728 2.827901 0.000000 6 N 5.987595 5.140920 6.077557 3.061638 1.348120 7 N 7.641815 5.254073 5.409499 4.441216 2.188838 8 N 2.555509 5.214014 7.458551 2.799463 4.384252 9 N 9.343829 12.639382 13.278732 9.056826 10.180255 10 C 7.260390 5.787032 5.977162 4.017410 2.082106 11 C 6.584061 3.950084 5.078302 3.766978 1.345147 12 C 4.072496 2.987857 5.803164 2.416294 1.449831 13 C 4.022187 2.863021 4.882992 1.405468 2.479369 14 C 2.842626 2.978213 5.882761 2.440620 3.840138 15 C 3.723268 3.831202 5.624519 2.928121 5.027464 16 C 1.734123 4.173733 7.184903 2.957839 4.272143 17 C 1.716959 6.252865 9.556530 5.014862 5.939450 18 C 2.539534 6.282285 8.832023 4.117941 5.355539 19 C 8.188716 11.525851 12.375057 8.027787 9.185368 20 C 3.984517 7.575299 9.555533 4.800610 6.068401 21 C 4.696665 8.645459 10.901273 6.118743 7.058790 22 C 6.071687 9.877466 11.715606 7.007377 7.969554 23 C 6.755367 10.156776 11.317505 6.807749 8.011189 24 C 6.293536 9.271113 10.030108 5.656635 7.155757 25 C 4.977568 7.949329 9.075971 4.519134 6.132095 26 C 5.240826 2.369259 3.620463 2.355752 2.961766 27 C 6.417438 3.621010 2.346358 2.650570 3.586590 28 C 7.575750 4.072224 1.343901 4.036242 4.584292 29 C 7.801854 3.615424 2.349607 4.946974 5.053885 30 C 6.868944 2.344342 3.607701 4.795080 4.629314 31 C 5.549083 1.353476 4.062834 3.679102 3.618571 32 H 8.065733 6.861146 6.599655 4.739241 3.123406 33 H 6.731970 3.330432 4.887433 4.255217 2.134246 34 H 4.165589 4.768275 5.749170 0.974498 3.208924 35 H 2.834424 2.249354 6.202196 3.358447 4.122686 36 H 2.452826 7.156009 10.634440 6.078574 6.864818 37 H 4.417730 8.636988 11.407216 6.614270 7.305189 38 H 6.771102 10.732104 12.757658 8.027867 8.818337 39 H 7.120635 9.729097 9.893975 5.846448 7.485844 40 H 4.918532 7.346123 8.078511 3.670627 5.633360 41 H 6.582505 4.511691 2.585901 2.263260 3.717596 42 H 8.834312 4.505986 2.589167 5.989951 6.016243 43 H 7.291838 2.556634 4.508647 5.761175 5.359278 44 H 4.094785 2.295671 6.138628 3.359554 2.079124 45 H 3.531316 3.836636 6.740428 2.705883 2.048142 46 H 4.207395 4.672467 5.544623 2.582435 5.136144 47 H 3.481061 4.401216 6.593703 3.918596 5.940818 48 H 4.619232 3.528227 4.881589 3.307313 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480326 6.441837 0.000000 9 N 9.224338 11.339598 7.628583 0.000000 10 C 1.319565 1.359512 5.768193 10.032829 0.000000 11 C 2.201651 1.320671 5.661012 11.374865 2.088868 12 C 2.435517 3.602599 3.348177 10.005448 3.474979 13 C 3.281343 4.363571 2.969784 10.016399 4.256143 14 C 4.615345 5.856758 2.477451 10.048909 5.712102 15 C 5.708719 6.853053 3.164477 10.350846 6.722528 16 C 4.747853 6.427216 1.301705 8.885667 6.006982 17 C 6.097669 8.073942 2.308075 7.753216 7.414768 18 C 5.302617 7.401905 1.381215 6.860045 6.610459 19 C 8.297964 10.464723 6.488041 1.157927 9.188278 20 C 5.691413 7.916739 2.466481 5.385890 6.925692 21 C 6.608848 8.853396 3.731777 4.830892 7.807575 22 C 7.330410 9.584652 4.877065 3.508253 8.428036 23 C 7.241094 9.463458 5.082471 2.596092 8.246302 24 C 6.413611 8.592214 4.250739 3.508555 7.413869 25 C 5.582845 7.776333 2.869322 4.832105 6.708919 26 C 3.968109 4.256288 4.434194 11.372068 4.565788 27 C 4.310891 4.309628 5.216642 11.585035 4.639622 28 C 5.374825 4.839116 6.565109 12.913738 5.453283 29 C 6.067254 5.297948 7.223642 13.977475 6.132258 30 C 5.829159 5.250733 6.683879 13.809336 6.075877 31 C 4.846878 4.747704 5.348166 12.568942 5.340553 32 H 2.099626 2.152036 6.400921 9.769779 1.080737 33 H 3.229959 2.150793 6.133803 12.303021 3.150013 34 H 3.214708 4.975884 1.978540 8.181329 4.337540 35 H 5.108553 6.101405 3.321216 10.943637 6.142866 36 H 6.974017 8.972867 3.350900 7.706301 8.280136 37 H 6.979166 9.173070 4.068959 5.637104 8.202533 38 H 8.164626 10.402153 5.836392 3.487595 9.234549 39 H 6.665199 8.738566 4.893296 3.488200 7.544647 40 H 5.159757 7.246136 2.520735 5.647899 6.256304 41 H 4.110458 4.391625 4.985146 10.808864 4.448993 42 H 7.003762 6.004656 8.298736 14.987764 6.940096 43 H 6.625939 5.928616 7.431463 14.701757 6.849217 44 H 3.264235 3.971110 4.035025 10.905869 4.128825 45 H 2.521485 4.196607 2.733605 9.136768 3.756161 46 H 5.583319 6.871478 2.968435 9.613115 6.584645 47 H 6.623796 7.853586 3.464595 10.531457 7.699784 48 H 6.029632 6.830790 4.169473 11.308891 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435058 2.956857 2.518797 1.506663 2.483360 17 C 7.216286 4.762568 4.810634 3.914175 4.677920 18 C 6.680893 4.355685 4.268616 3.669748 4.344312 19 C 10.414660 8.933238 8.936904 8.922544 9.254944 20 C 7.408179 5.334074 5.287156 4.936561 5.475496 21 C 8.397287 6.366999 6.524182 6.143351 6.765276 22 C 9.284191 7.446877 7.594046 7.342826 7.879624 23 C 9.285347 7.636655 7.628384 7.536964 7.918432 24 C 8.402695 6.804464 6.607824 6.599997 6.859485 25 C 7.418251 5.607334 5.350841 5.237086 5.548833 26 C 3.205118 2.506567 1.523982 2.531170 3.006495 27 C 3.592862 3.568772 2.536965 3.623760 3.675424 28 C 4.221184 4.698788 3.806975 4.768891 4.683821 29 C 4.521311 5.054415 4.348111 5.121330 5.137445 30 C 4.214170 4.367913 3.843128 4.414493 4.679891 31 C 3.558518 3.090517 2.553830 3.112256 3.643533 32 H 3.132467 4.460881 5.181551 6.618732 7.568323 33 H 1.081515 2.856865 3.537733 4.810497 5.840023 34 H 4.348832 2.645262 1.931026 2.509667 3.071929 35 H 4.876914 2.762402 2.165313 1.092981 2.159902 36 H 8.138790 5.719136 5.868592 4.950109 5.679093 37 H 8.632650 6.514207 6.807172 6.304170 7.042549 38 H 10.123078 8.306561 8.554138 8.274260 8.860705 39 H 8.657645 7.268977 6.957012 7.080261 7.202169 40 H 6.864937 5.126904 4.638944 4.612773 4.771681 41 H 3.906268 3.820708 2.739667 3.875078 3.819063 42 H 5.344951 6.099434 5.431046 6.173121 6.106529 43 H 4.867292 5.044425 4.688195 5.085136 5.397085 44 H 2.736066 1.091209 2.188960 2.810563 4.234381 45 H 3.312030 1.091441 2.178589 2.765465 4.188989 46 H 6.001377 4.198215 2.769873 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239790 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758810 10.319620 6.777511 27 C 4.886751 7.252602 6.585458 10.596486 7.417823 28 C 6.136801 8.537811 7.935506 11.943775 8.799180 29 C 6.574815 8.974336 8.560635 12.967995 9.573817 30 C 5.854490 8.179335 7.946961 12.750329 9.092493 31 C 4.506585 6.813969 6.585660 11.490555 7.752108 32 H 6.802740 8.040500 7.144878 9.018517 7.253450 33 H 5.688128 7.593703 7.199274 11.311386 8.078083 34 H 2.489414 4.245082 3.229230 7.127262 3.829905 35 H 2.120821 4.259098 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818108 2.734903 2.724663 4.588570 2.160816 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879611 4.636446 2.673580 3.405810 40 H 3.776282 4.027394 2.685768 4.597589 2.150692 41 H 4.924950 7.180559 6.337321 9.864002 6.984307 42 H 7.639954 10.041079 9.638748 13.993084 10.647233 43 H 6.488288 8.720007 8.631022 13.624690 9.850626 44 H 3.342987 5.069735 4.941458 9.816825 6.063074 45 H 2.571644 3.923335 3.505794 8.053030 4.429466 46 H 2.756882 4.791196 4.174123 8.553935 5.068636 47 H 2.695086 4.494736 4.395863 9.426959 5.581249 48 H 3.437677 5.711747 5.399182 10.229342 6.521012 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086655 9.048547 7.955420 6.740459 27 C 8.739144 9.657214 9.422716 8.216061 7.123679 28 C 10.121052 11.043103 10.790947 9.565951 8.494041 29 C 10.854823 11.875948 11.752528 10.585837 9.433794 30 C 10.305446 11.423955 11.461828 10.391288 9.153608 31 C 8.942483 10.082140 10.175676 9.154090 7.887115 32 H 8.053444 8.508931 8.218400 7.430819 6.913940 33 H 9.089899 10.064504 10.129254 9.234726 8.168141 34 H 5.155127 6.041667 5.872951 4.756768 3.573874 35 H 6.798192 8.069739 8.394607 7.545761 6.169695 36 H 2.924855 4.245393 5.261181 5.279980 4.283660 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130281 8.762111 7.500378 6.509250 42 H 11.934124 12.945652 12.796114 11.610053 10.478236 43 H 11.013403 12.183967 12.307545 11.286137 10.016440 44 H 7.009650 8.170418 8.489810 7.732937 6.498088 45 H 5.364771 6.456105 6.741634 6.029186 4.846694 46 H 6.425431 7.411103 7.280403 6.125328 4.893928 47 H 6.780608 7.934271 8.075966 7.110790 5.798532 48 H 7.825699 8.926547 8.915965 7.805395 6.523564 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463556 6.245182 7.015538 7.070509 33 H 3.044798 3.539012 3.907038 3.884088 3.429564 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742965 4.022187 4.969727 5.021709 4.065966 36 H 7.287382 8.326590 9.605354 10.008498 9.167023 37 H 8.326580 9.166262 10.530225 11.147904 10.474809 38 H 10.060581 10.676152 12.062273 12.863722 12.365117 39 H 8.192044 8.270459 9.572223 10.686538 10.632270 40 H 5.930987 6.198401 7.549235 8.540931 8.353825 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917544 4.969184 4.034988 45 H 3.457247 4.471188 5.688341 6.113774 5.417535 46 H 3.347476 3.694253 4.800374 5.516676 5.290038 47 H 4.007628 4.731026 5.656760 5.990232 5.435545 48 H 2.667864 3.178204 3.938775 4.281114 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966293 4.925180 0.000000 35 H 2.796647 7.125230 4.720381 3.515220 0.000000 36 H 7.805752 8.861664 8.518156 5.285765 5.201911 37 H 9.093284 8.518417 9.254976 5.684151 6.805440 38 H 11.009695 9.277455 10.904795 7.065705 8.938835 39 H 9.467732 7.466204 9.520635 5.037335 8.088527 40 H 7.143617 6.519871 7.581232 2.783127 5.628330 41 H 3.371841 5.124934 4.127971 3.185736 4.516323 42 H 3.388286 7.773953 4.646100 6.937072 6.028471 43 H 2.134547 7.863782 3.942472 6.556776 4.534101 44 H 2.799664 5.165072 2.694389 3.631111 2.580062 45 H 4.099121 4.604424 3.798659 2.526052 3.094573 46 H 4.288520 7.319737 6.177156 2.624146 3.062930 47 H 4.442094 8.545832 6.759372 3.894071 2.514814 48 H 3.111749 7.776602 5.647116 3.725560 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709143 2.464195 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959722 2.479203 0.000000 41 H 8.257333 8.866672 10.172201 7.450052 5.536448 42 H 11.070708 12.230989 13.937767 11.671750 9.566047 43 H 9.655804 11.097060 13.091909 11.581376 9.260965 44 H 5.955773 7.009112 8.973018 8.261351 6.070402 45 H 4.829073 5.474583 7.277552 6.600952 4.538251 46 H 5.804387 6.861053 8.438318 6.353469 4.009308 47 H 5.388499 6.968897 8.867561 7.527563 5.133070 48 H 6.710698 8.105473 9.918254 8.070914 5.680737 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966493 4.506682 0.000000 45 H 4.552397 7.169193 6.066692 1.778073 0.000000 46 H 3.522738 6.479690 6.126834 4.755436 4.377609 47 H 4.896006 6.910722 6.020197 4.915416 4.848547 48 H 3.518280 5.183669 4.622097 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932053790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000068 0.000011 -0.000004 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 1108. 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 3.77D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000102 -0.000003030 -0.000001276 2 9 -0.000001081 -0.000001268 -0.000000243 3 9 0.000000945 0.000002897 0.000000963 4 8 0.000000310 0.000000911 0.000000209 5 7 -0.000002102 0.000000486 0.000001112 6 7 -0.000002352 0.000001650 0.000000794 7 7 -0.000002642 0.000002184 0.000001660 8 7 0.000000690 -0.000000783 -0.000000230 9 7 0.000001298 0.000001284 0.000000196 10 6 -0.000002491 0.000002195 0.000001788 11 6 -0.000002717 0.000001003 0.000001341 12 6 -0.000001131 -0.000000015 0.000000363 13 6 0.000000073 -0.000000066 0.000000055 14 6 0.000000577 -0.000001018 -0.000000655 15 6 0.000001878 -0.000000965 -0.000000917 16 6 0.000000431 -0.000001600 -0.000000646 17 6 0.000000229 -0.000002830 -0.000001173 18 6 0.000000550 -0.000001419 -0.000001071 19 6 0.000001141 0.000000763 -0.000000102 20 6 0.000000548 -0.000000944 -0.000000469 21 6 0.000000232 -0.000001406 -0.000000753 22 6 0.000000457 -0.000000894 -0.000000485 23 6 0.000000918 0.000000214 -0.000000073 24 6 0.000001353 0.000000737 -0.000000160 25 6 0.000001144 0.000000103 -0.000000234 26 6 -0.000000033 0.000000407 0.000000224 27 6 0.000000437 0.000001472 0.000000512 28 6 0.000000636 0.000001855 0.000000436 29 6 0.000000004 0.000001184 0.000000576 30 6 -0.000000445 0.000000092 0.000000149 31 6 -0.000000323 -0.000000268 -0.000000082 32 1 -0.000002781 0.000002952 0.000002004 33 1 -0.000002654 0.000000831 0.000000984 34 1 0.000000491 0.000000586 0.000000109 35 1 0.000000094 -0.000001735 -0.000000763 36 1 0.000000024 -0.000003348 -0.000001372 37 1 -0.000000284 -0.000002235 -0.000000870 38 1 0.000000061 -0.000001268 -0.000000554 39 1 0.000001830 0.000001573 0.000000155 40 1 0.000001499 0.000000556 -0.000000177 41 1 0.000000878 0.000002005 0.000000608 42 1 0.000000139 0.000001503 0.000000585 43 1 -0.000000788 -0.000000453 0.000000045 44 1 -0.000001827 -0.000000911 0.000000094 45 1 -0.000001548 -0.000000577 0.000000155 46 1 0.000002233 -0.000000186 -0.000000709 47 1 0.000002250 -0.000001643 -0.000001310 48 1 0.000001951 -0.000000583 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003348 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 0.000000406 RMS 0.000000085 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 75 107 130 DE= -5.78D-11 DEPred=-3.02D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00206 0.00279 0.00371 0.00405 0.00651 Eigenvalues --- 0.00725 0.01054 0.01155 0.01406 0.01632 Eigenvalues --- 0.01731 0.01829 0.01924 0.02096 0.02116 Eigenvalues --- 0.02129 0.02154 0.02168 0.02188 0.02202 Eigenvalues --- 0.02207 0.02218 0.02228 0.02235 0.02253 Eigenvalues --- 0.02269 0.02271 0.02285 0.02322 0.02428 Eigenvalues --- 0.02499 0.02863 0.03064 0.03864 0.04490 Eigenvalues --- 0.04810 0.04900 0.05249 0.05390 0.05569 Eigenvalues --- 0.05668 0.05853 0.06548 0.06968 0.07297 Eigenvalues --- 0.07686 0.08395 0.08869 0.09323 0.12776 Eigenvalues --- 0.14244 0.14932 0.15506 0.15945 0.15976 Eigenvalues --- 0.15985 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16011 0.16039 0.16220 0.17509 0.17841 Eigenvalues --- 0.19045 0.20228 0.21756 0.21979 0.22136 Eigenvalues --- 0.22892 0.23004 0.23166 0.23661 0.23924 Eigenvalues --- 0.24357 0.24488 0.24629 0.24836 0.25027 Eigenvalues --- 0.25051 0.25316 0.25605 0.25814 0.27583 Eigenvalues --- 0.27807 0.29324 0.30209 0.30993 0.31127 Eigenvalues --- 0.33467 0.33840 0.34248 0.34567 0.34612 Eigenvalues --- 0.34632 0.34891 0.35025 0.35375 0.35481 Eigenvalues --- 0.35500 0.35512 0.35543 0.35568 0.35613 Eigenvalues --- 0.35828 0.35971 0.36158 0.36443 0.37395 Eigenvalues --- 0.38781 0.39778 0.40393 0.42540 0.42655 Eigenvalues --- 0.43428 0.43571 0.45689 0.45861 0.46043 Eigenvalues --- 0.46723 0.46967 0.47122 0.47476 0.48085 Eigenvalues --- 0.48513 0.49689 0.50167 0.50857 0.52411 Eigenvalues --- 0.53079 0.53705 0.54445 0.56399 0.60098 Eigenvalues --- 0.64547 0.67881 1.30075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.19582459D-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: 0.46047 0.53953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 -0.00000 0.00000 -0.00000 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 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-0.00000 -0.00000 3.14080 D97 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000019 0.000004 NO Predicted change in Energy=-3.443667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.947417 6.664899 2 9 0 -2.011505 10.803151 2.889744 3 9 0 2.350423 9.529468 -0.057394 4 8 0 1.107016 8.410669 4.442209 5 7 0 1.134182 11.170679 5.057515 6 7 0 2.182722 10.901392 5.860928 7 7 0 2.701773 12.555568 4.412726 8 7 0 -0.483067 7.355955 6.490666 9 7 0 3.712711 4.225057 12.039377 10 6 0 3.095505 11.755992 5.439336 11 6 0 1.462244 12.152961 4.199076 12 6 0 -0.086745 10.392937 5.137925 13 6 0 -0.044998 9.172808 4.182695 14 6 0 -1.330254 8.307958 4.366111 15 6 0 -1.303595 7.079383 3.446946 16 6 0 -1.463259 7.860828 5.798738 17 6 0 -2.194720 7.255892 8.035800 18 6 0 -0.876008 7.013133 7.769659 19 6 0 2.938099 4.698337 11.320507 20 6 0 0.107473 6.424449 8.696814 21 6 0 -0.142994 6.372032 10.074293 22 6 0 0.779607 5.803853 10.938403 23 6 0 1.975779 5.285799 10.427675 24 6 0 2.242416 5.340264 9.055336 25 6 0 1.310180 5.907532 8.199278 26 6 0 0.061075 9.664472 2.744107 27 6 0 1.175284 9.353174 1.965812 28 6 0 1.265832 9.842500 0.671813 29 6 0 0.286636 10.641030 0.103429 30 6 0 -0.829851 10.957632 0.870891 31 6 0 -0.920231 10.467513 2.162856 32 1 0 4.075926 11.808754 5.890979 33 1 0 0.774600 12.537112 3.457963 34 1 0 0.973771 7.975255 5.303782 35 1 0 -2.195507 8.928254 4.118769 36 1 0 -2.751239 7.051362 8.938348 37 1 0 -1.057092 6.792585 10.479337 38 1 0 0.584404 5.766407 12.004039 39 1 0 3.171412 4.937512 8.667888 40 1 0 1.505820 5.947210 7.134014 41 1 0 1.965597 8.736361 2.373609 42 1 0 0.400000 11.002662 -0.911407 43 1 0 -1.629124 11.578449 0.483695 44 1 0 -0.935006 11.038172 4.903698 45 1 0 -0.171307 10.052908 6.171595 46 1 0 -0.415667 6.478943 3.655530 47 1 0 -2.191463 6.465203 3.611175 48 1 0 -1.283138 7.386026 2.398776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828301 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660536 4.226026 4.800438 0.000000 5 N 5.455329 3.837923 5.507732 2.827896 0.000000 6 N 5.987618 5.140927 6.077568 3.061635 1.348119 7 N 7.641848 5.254087 5.409501 4.441206 2.188838 8 N 2.555509 5.214012 7.458546 2.799457 4.384236 9 N 9.343828 12.639374 13.278723 9.056819 10.180220 10 C 7.260416 5.787043 5.977172 4.017404 2.082106 11 C 6.584097 3.950097 5.078299 3.766969 1.345147 12 C 4.072529 2.987858 5.803164 2.416294 1.449831 13 C 4.022200 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723248 3.831196 5.624515 2.928125 5.027463 16 C 1.734123 4.173738 7.184902 2.957838 4.272145 17 C 1.716959 6.252880 9.556530 5.014865 5.939472 18 C 2.539534 6.282290 8.832020 4.117939 5.355537 19 C 8.188716 11.525844 12.375048 8.027780 9.185335 20 C 3.984517 7.575299 9.555528 4.800606 6.068387 21 C 4.696666 8.645455 10.901267 6.118736 7.058771 22 C 6.071687 9.877460 11.715598 7.007369 7.969529 23 C 6.755366 10.156771 11.317498 6.807742 8.011161 24 C 6.293534 9.271111 10.030102 5.656630 7.155731 25 C 4.977566 7.949329 9.075967 4.519130 6.132077 26 C 5.240836 2.369259 3.620463 2.355752 2.961768 27 C 6.417444 3.621010 2.346358 2.650569 3.586592 28 C 7.575756 4.072224 1.343901 4.036242 4.584296 29 C 7.801862 3.615423 2.349607 4.946973 5.053893 30 C 6.868956 2.344342 3.607701 4.795079 4.629323 31 C 5.549098 1.353477 4.062833 3.679102 3.618578 32 H 8.065756 6.861157 6.599670 4.739235 3.123406 33 H 6.732010 3.330447 4.887420 4.255206 2.134246 34 H 4.165594 4.768275 5.749170 0.974499 3.208911 35 H 2.834428 2.249355 6.202199 3.358447 4.122686 36 H 2.452827 7.156028 10.634441 6.078578 6.864847 37 H 4.417731 8.636982 11.407207 6.614263 7.305172 38 H 6.771102 10.732097 12.757649 8.027859 8.818311 39 H 7.120634 9.729095 9.893969 5.846444 7.485817 40 H 4.918529 7.346126 8.078507 3.670625 5.633347 41 H 6.582508 4.511691 2.585901 2.263259 3.717594 42 H 8.834320 4.505986 2.589167 5.989950 6.016252 43 H 7.291852 2.556634 4.508647 5.761175 5.359288 44 H 4.094833 2.295669 6.138621 3.359553 2.079124 45 H 3.531347 3.836632 6.740432 2.705889 2.048142 46 H 4.207375 4.672462 5.544615 2.582439 5.136144 47 H 3.481030 4.401209 6.593698 3.918599 5.940818 48 H 4.619216 3.528216 4.881586 3.307317 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480304 6.441817 0.000000 9 N 9.224291 11.339542 7.628583 0.000000 10 C 1.319565 1.359512 5.768170 10.032770 0.000000 11 C 2.201651 1.320671 5.660996 11.374823 2.088868 12 C 2.435517 3.602599 3.348169 10.005432 3.474979 13 C 3.281343 4.363569 2.969778 10.016390 4.256142 14 C 4.615342 5.856757 2.477452 10.048910 5.712100 15 C 5.708719 6.853050 3.164488 10.350864 6.722526 16 C 4.747850 6.427216 1.301705 8.885667 6.006979 17 C 6.097683 8.073963 2.308074 7.753214 7.414782 18 C 5.302607 7.401899 1.381215 6.860045 6.610449 19 C 8.297920 10.464672 6.488041 1.157927 9.188223 20 C 5.691390 7.916718 2.466481 5.385889 6.925666 21 C 6.608820 8.853369 3.731774 4.830893 7.807542 22 C 7.330374 9.584615 4.877063 3.508253 8.427994 23 C 7.241055 9.463414 5.082470 2.596093 8.246254 24 C 6.413575 8.592173 4.250741 3.508555 7.413823 25 C 5.582817 7.776303 2.869325 4.832105 6.708885 26 C 3.968114 4.256291 4.434190 11.372060 4.565794 27 C 4.310898 4.309627 5.216638 11.585027 4.639628 28 C 5.374836 4.839121 6.565105 12.913730 5.453295 29 C 6.067267 5.297961 7.223638 13.977466 6.132274 30 C 5.829171 5.250749 6.683876 13.809328 6.075893 31 C 4.846887 4.747715 5.348163 12.568934 5.340565 32 H 2.099626 2.152036 6.400895 9.769708 1.080737 33 H 3.229959 2.150793 6.133791 12.302985 3.150014 34 H 3.214693 4.975865 1.978535 8.181322 4.337522 35 H 5.108550 6.101407 3.321215 10.943635 6.142866 36 H 6.974038 8.972897 3.350899 7.706298 8.280159 37 H 6.979139 9.173048 4.068954 5.637105 8.202504 38 H 8.164588 10.402115 5.836389 3.487595 9.234505 39 H 6.665162 8.738520 4.893299 3.488200 7.544599 40 H 5.159735 7.246110 2.520741 5.647900 6.256275 41 H 4.110462 4.391616 4.985141 10.808856 4.448993 42 H 7.003776 6.004671 8.298732 14.987755 6.940114 43 H 6.625951 5.928636 7.431461 14.701748 6.849235 44 H 3.264235 3.971109 4.035026 10.905858 4.128824 45 H 2.521486 4.196608 2.733597 9.136756 3.756162 46 H 5.583320 6.871473 2.968449 9.613138 6.584643 47 H 6.623795 7.853584 3.464610 10.531482 7.699782 48 H 6.029633 6.830788 4.169482 11.308909 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956864 2.518799 1.506664 2.483359 17 C 7.216309 4.762593 4.810643 3.914175 4.677910 18 C 6.680892 4.355691 4.268616 3.669748 4.344314 19 C 10.414621 8.933223 8.936896 8.922545 9.254961 20 C 7.408164 5.334071 5.287153 4.936562 5.475505 21 C 8.397267 6.366991 6.524176 6.143349 6.765284 22 C 9.284164 7.446866 7.594039 7.342825 7.879635 23 C 9.285315 7.636643 7.628377 7.536965 7.918447 24 C 8.402664 6.804455 6.607820 6.600000 6.859501 25 C 7.418229 5.607330 5.350839 5.237090 5.548848 26 C 3.205119 2.506567 1.523982 2.531170 3.006491 27 C 3.592857 3.568771 2.536965 3.623759 3.675422 28 C 4.221184 4.698788 3.806975 4.768891 4.683816 29 C 4.521318 5.054415 4.348111 5.121329 5.137438 30 C 4.214182 4.367913 3.843129 4.414492 4.679883 31 C 3.558527 3.090517 2.553830 3.112255 3.643526 32 H 3.132467 4.460881 5.181551 6.618729 7.568322 33 H 1.081515 2.856864 3.537729 4.810498 5.840019 34 H 4.348817 2.645258 1.931025 2.509671 3.071941 35 H 4.876918 2.762400 2.165313 1.092982 2.159902 36 H 8.138823 5.719166 5.868603 4.950109 5.679080 37 H 8.632633 6.514199 6.807164 6.304165 7.042552 38 H 10.123049 8.306548 8.554129 8.274257 8.860715 39 H 8.657611 7.268967 6.957009 7.080267 7.202189 40 H 6.864919 5.126903 4.638944 4.612779 4.771698 41 H 3.906258 3.820707 2.739667 3.875078 3.819063 42 H 5.344959 6.099435 5.431047 6.173119 6.106520 43 H 4.867308 5.044426 4.688195 5.085135 5.397076 44 H 2.736065 1.091209 2.188959 2.810567 4.234382 45 H 3.312030 1.091441 2.178590 2.765462 4.188990 46 H 6.001372 4.198218 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788080 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939357 3.765106 2.455004 2.421152 25 C 4.155710 3.758872 2.487237 3.722141 1.400446 26 C 3.861022 6.236336 5.758810 10.319612 6.777508 27 C 4.886750 7.252605 6.585456 10.596477 7.417819 28 C 6.136800 8.537814 7.935504 11.943767 8.799176 29 C 6.574815 8.974341 8.560634 12.967987 9.573814 30 C 5.854492 8.179344 7.946962 12.750321 9.092491 31 C 4.506587 6.813979 6.585662 11.490547 7.752106 32 H 6.802735 8.040510 7.144864 9.018450 7.253418 33 H 5.688135 7.593730 7.199276 11.311353 8.078073 34 H 2.489415 4.245084 3.229228 7.127254 3.829900 35 H 2.120821 4.259100 4.328714 9.803629 5.703617 36 H 3.488736 1.079879 2.209928 6.601512 2.936595 37 H 4.818103 2.734908 2.724662 4.588571 2.160815 38 H 6.861871 5.068432 4.649419 2.673550 3.405616 39 H 6.185302 5.879607 4.636445 2.673580 3.405810 40 H 3.776285 4.027389 2.685767 4.597589 2.150692 41 H 4.924949 7.180560 6.337318 9.863994 6.984303 42 H 7.639954 10.041084 9.638747 13.993076 10.647230 43 H 6.488290 8.720017 8.631024 13.624682 9.850625 44 H 3.343002 5.069772 4.941473 9.816816 6.063079 45 H 2.571649 3.923361 3.505802 8.053019 4.429465 46 H 2.756881 4.791184 4.174127 8.553957 5.068647 47 H 2.695084 4.494720 4.395866 9.426983 5.581262 48 H 3.437676 5.711739 5.399184 10.229359 6.521020 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038248 9.086647 9.048540 7.955415 6.740457 27 C 8.739138 9.657206 9.422709 8.216055 7.123675 28 C 10.121046 11.043096 10.790940 9.565945 8.494038 29 C 10.854817 11.875941 11.752521 10.585832 9.433791 30 C 10.305440 11.423948 11.461821 10.391284 9.153606 31 C 8.942477 10.082134 10.175670 9.154087 7.887114 32 H 8.053406 8.508880 8.218343 7.430765 6.913900 33 H 9.089885 10.064482 10.129227 9.234700 8.168124 34 H 5.155120 6.041659 5.872944 4.756763 3.573870 35 H 6.798187 8.069734 8.394605 7.545762 6.169697 36 H 2.924859 4.245394 5.261178 5.279974 4.283654 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130273 8.762103 7.500372 6.509245 42 H 11.934118 12.945645 12.796107 11.610048 10.478233 43 H 11.013398 12.183960 12.307539 11.286134 10.016439 44 H 7.009650 8.170414 8.489804 7.732933 6.498090 45 H 5.364764 6.456095 6.741625 6.029181 4.846694 46 H 6.425442 7.411118 7.280422 6.125349 4.893946 47 H 6.780619 7.934287 8.075986 7.110812 5.798551 48 H 7.825706 8.926557 8.915980 7.805412 6.523578 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463564 6.245197 7.015557 7.070526 33 H 3.044794 3.539001 3.907029 3.884088 3.429572 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065968 36 H 7.287391 8.326594 9.605358 10.008506 9.167035 37 H 8.326572 9.166254 10.530217 11.147896 10.474802 38 H 10.060572 10.676143 12.062264 12.863713 12.365108 39 H 8.192040 8.270454 9.572218 10.686533 10.632267 40 H 5.930987 6.198400 7.549233 8.540930 8.353825 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917537 4.969176 4.034981 45 H 3.457247 4.471191 5.688343 6.113775 5.417534 46 H 3.347472 3.694249 4.800366 5.516667 5.290029 47 H 4.007625 4.731024 5.656755 5.990224 5.435537 48 H 2.667860 3.178202 3.938770 4.281104 3.911044 31 32 33 34 35 31 C 0.000000 32 H 6.376474 0.000000 33 H 2.972035 4.165192 0.000000 34 H 4.434412 4.966274 4.925165 0.000000 35 H 2.796648 7.125229 4.720387 3.515222 0.000000 36 H 7.805765 8.861682 8.518193 5.285768 5.201914 37 H 9.093277 8.518383 9.254965 5.684142 6.805432 38 H 11.009687 9.277402 10.904771 7.065696 8.938829 39 H 9.467729 7.466146 9.520606 5.037332 8.088530 40 H 7.143619 6.519838 7.581217 2.783127 5.628335 41 H 3.371841 5.124937 4.127955 3.185737 4.516325 42 H 3.388286 7.773974 4.646101 6.937073 6.028473 43 H 2.134547 7.863801 3.942486 6.556776 4.534103 44 H 2.799658 5.165072 2.694388 3.631109 2.580064 45 H 4.099119 4.604425 3.798659 2.526053 3.094564 46 H 4.288514 7.319735 6.177150 2.624161 3.062930 47 H 4.442088 8.545830 6.759370 3.894083 2.514814 48 H 3.111739 7.776604 5.647109 3.725572 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304723 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294386 4.960129 4.302276 0.000000 40 H 4.753664 4.298181 4.959722 2.479204 0.000000 41 H 8.257334 8.866664 10.172193 7.450046 5.536445 42 H 11.070716 12.230981 13.937758 11.671746 9.566046 43 H 9.655818 11.097053 13.091901 11.581373 9.260966 44 H 5.955817 7.009113 8.973013 8.261346 6.070407 45 H 4.829104 5.474574 7.277540 6.600948 4.538256 46 H 5.804371 6.861059 8.438332 6.353493 4.009327 47 H 5.388478 6.968903 8.867576 7.527589 5.133090 48 H 6.710687 8.105475 9.918263 8.070935 5.680753 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966485 4.506676 0.000000 45 H 4.552401 7.169194 6.066690 1.778074 0.000000 46 H 3.522737 6.479680 6.126824 4.755439 4.377616 47 H 4.896006 6.910714 6.020187 4.915419 4.848547 48 H 3.518283 5.183659 4.622084 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932258436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000036 -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 3.44D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000122 -0.000002894 -0.000001203 2 9 -0.000000991 -0.000001327 -0.000000290 3 9 0.000001030 0.000002908 0.000000912 4 8 0.000000476 0.000000891 0.000000230 5 7 -0.000002083 0.000000830 0.000000818 6 7 -0.000001960 0.000001368 0.000001275 7 7 -0.000003074 0.000002210 0.000001790 8 7 0.000000598 -0.000000966 -0.000000674 9 7 0.000001292 0.000001210 0.000000167 10 6 -0.000002579 0.000002213 0.000001601 11 6 -0.000002449 0.000001199 0.000001083 12 6 -0.000001431 -0.000000283 0.000000274 13 6 -0.000000148 -0.000000085 0.000000056 14 6 0.000000542 -0.000001084 -0.000000583 15 6 0.000001797 -0.000000875 -0.000000899 16 6 0.000000375 -0.000001535 -0.000000774 17 6 0.000000140 -0.000002575 -0.000001120 18 6 0.000000415 -0.000001527 -0.000000670 19 6 0.000001054 0.000000845 -0.000000089 20 6 0.000000612 -0.000000904 -0.000000584 21 6 0.000000182 -0.000001461 -0.000000553 22 6 0.000000342 -0.000000886 -0.000000488 23 6 0.000001049 0.000000146 -0.000000148 24 6 0.000001363 0.000000731 -0.000000055 25 6 0.000001308 0.000000157 -0.000000301 26 6 0.000000041 0.000000385 0.000000126 27 6 0.000000483 0.000001478 0.000000498 28 6 0.000000559 0.000001840 0.000000607 29 6 0.000000087 0.000001184 0.000000455 30 6 -0.000000454 0.000000104 0.000000182 31 6 -0.000000501 -0.000000249 0.000000010 32 1 -0.000002818 0.000002937 0.000002020 33 1 -0.000002561 0.000000815 0.000001104 34 1 0.000000496 0.000000544 0.000000080 35 1 0.000000139 -0.000001766 -0.000000746 36 1 0.000000030 -0.000003281 -0.000001366 37 1 -0.000000275 -0.000002286 -0.000000858 38 1 0.000000021 -0.000001295 -0.000000544 39 1 0.000001842 0.000001576 0.000000114 40 1 0.000001545 0.000000577 -0.000000199 41 1 0.000000857 0.000002036 0.000000603 42 1 0.000000128 0.000001509 0.000000583 43 1 -0.000000824 -0.000000460 0.000000039 44 1 -0.000001859 -0.000000922 0.000000187 45 1 -0.000001480 -0.000000579 0.000000183 46 1 0.000002286 -0.000000199 -0.000000715 47 1 0.000002322 -0.000001620 -0.000001323 48 1 0.000001954 -0.000000633 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000037 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= 4.09D-11 DEPred=-3.44D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00206 0.00279 0.00371 0.00405 0.00651 Eigenvalues --- 0.00725 0.01054 0.01155 0.01406 0.01632 Eigenvalues --- 0.01731 0.01829 0.01924 0.02096 0.02116 Eigenvalues --- 0.02129 0.02154 0.02168 0.02188 0.02202 Eigenvalues --- 0.02207 0.02218 0.02228 0.02235 0.02253 Eigenvalues --- 0.02269 0.02271 0.02285 0.02322 0.02428 Eigenvalues --- 0.02499 0.02863 0.03064 0.03864 0.04490 Eigenvalues --- 0.04810 0.04900 0.05249 0.05390 0.05569 Eigenvalues --- 0.05668 0.05853 0.06548 0.06968 0.07297 Eigenvalues --- 0.07686 0.08395 0.08869 0.09323 0.12776 Eigenvalues --- 0.14244 0.14932 0.15506 0.15945 0.15976 Eigenvalues --- 0.15985 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16011 0.16039 0.16220 0.17509 0.17841 Eigenvalues --- 0.19045 0.20228 0.21756 0.21979 0.22136 Eigenvalues --- 0.22892 0.23004 0.23166 0.23661 0.23924 Eigenvalues --- 0.24357 0.24488 0.24629 0.24836 0.25027 Eigenvalues --- 0.25051 0.25316 0.25605 0.25814 0.27583 Eigenvalues --- 0.27807 0.29324 0.30209 0.30993 0.31127 Eigenvalues --- 0.33467 0.33840 0.34248 0.34567 0.34612 Eigenvalues --- 0.34632 0.34891 0.35025 0.35375 0.35481 Eigenvalues --- 0.35500 0.35512 0.35543 0.35568 0.35613 Eigenvalues --- 0.35828 0.35971 0.36158 0.36443 0.37395 Eigenvalues --- 0.38781 0.39778 0.40393 0.42540 0.42655 Eigenvalues --- 0.43428 0.43571 0.45689 0.45861 0.46043 Eigenvalues --- 0.46723 0.46967 0.47122 0.47476 0.48085 Eigenvalues --- 0.48513 0.49689 0.50167 0.50857 0.52411 Eigenvalues --- 0.53079 0.53705 0.54445 0.56399 0.60098 Eigenvalues --- 0.64547 0.67881 1.30075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.43686369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05814722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15803 0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 -0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23693 -0.00000 0.00000 0.00000 0.00000 1.23694 D6 -0.88288 0.00000 0.00000 0.00001 0.00001 -0.88287 D7 -2.98106 0.00000 0.00000 0.00000 0.00000 -2.98106 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D9 3.08472 0.00000 0.00000 0.00001 0.00001 3.08472 D10 -0.00745 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.040713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947456 6.664913 2 9 0 -2.011505 10.803143 2.889742 3 9 0 2.350426 9.529467 -0.057395 4 8 0 1.107022 8.410672 4.442211 5 7 0 1.134179 11.170689 5.057503 6 7 0 2.182725 10.901411 5.860912 7 7 0 2.701755 12.555594 4.412710 8 7 0 -0.483065 7.355952 6.490669 9 7 0 3.712694 4.225012 12.039373 10 6 0 3.095497 11.756021 5.439318 11 6 0 1.462229 12.152975 4.199064 12 6 0 -0.086743 10.392940 5.137921 13 6 0 -0.044994 9.172808 4.182695 14 6 0 -1.330248 8.307956 4.366114 15 6 0 -1.303585 7.079377 3.446957 16 6 0 -1.463253 7.860835 5.798744 17 6 0 -2.194710 7.255928 8.035815 18 6 0 -0.876004 7.013144 7.769667 19 6 0 2.938086 4.698302 11.320504 20 6 0 0.107473 6.424448 8.696819 21 6 0 -0.143001 6.372011 10.074296 22 6 0 0.779596 5.803820 10.938404 23 6 0 1.975771 5.285776 10.427674 24 6 0 2.242415 5.340262 9.055339 25 6 0 1.310184 5.907540 8.199284 26 6 0 0.061077 9.664469 2.744106 27 6 0 1.175288 9.353172 1.965812 28 6 0 1.265834 9.842496 0.671812 29 6 0 0.286635 10.641021 0.103426 30 6 0 -0.829852 10.957622 0.870888 31 6 0 -0.920230 10.467506 2.162853 32 1 0 4.075920 11.808793 5.890958 33 1 0 0.774579 12.537119 3.457953 34 1 0 0.973776 7.975257 5.303784 35 1 0 -2.195502 8.928249 4.118767 36 1 0 -2.751227 7.051415 8.938367 37 1 0 -1.057103 6.792554 10.479341 38 1 0 0.584385 5.766357 12.004037 39 1 0 3.171414 4.937517 8.667890 40 1 0 1.505830 5.947234 7.134021 41 1 0 1.965603 8.736363 2.373609 42 1 0 0.399998 11.002652 -0.911411 43 1 0 -1.629127 11.578436 0.483690 44 1 0 -0.935008 11.038170 4.903695 45 1 0 -0.171298 10.052914 6.171593 46 1 0 -0.415657 6.478939 3.655546 47 1 0 -2.191453 6.465197 3.611186 48 1 0 -1.283124 7.386015 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828284 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660532 4.226025 4.800439 0.000000 5 N 5.455308 3.837917 5.507726 2.827900 0.000000 6 N 5.987603 5.140921 6.077558 3.061639 1.348119 7 N 7.641826 5.254077 5.409502 4.441218 2.188838 8 N 2.555509 5.214013 7.458551 2.799462 4.384251 9 N 9.343829 12.639383 13.278735 9.056829 10.180259 10 C 7.260399 5.787036 5.977167 4.017415 2.082106 11 C 6.584072 3.950088 5.078301 3.766979 1.345147 12 C 4.072506 2.987856 5.803162 2.416294 1.449832 13 C 4.022190 2.863020 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882761 2.440619 3.840138 15 C 3.723261 3.831198 5.624519 2.928122 5.027463 16 C 1.734123 4.173733 7.184903 2.957839 4.272145 17 C 1.716959 6.252869 9.556531 5.014863 5.939461 18 C 2.539534 6.282287 8.832023 4.117941 5.355544 19 C 8.188716 11.525853 12.375059 8.027789 9.185372 20 C 3.984517 7.575300 9.555534 4.800611 6.068405 21 C 4.696665 8.645465 10.901278 6.118748 7.058804 22 C 6.071687 9.877471 11.715611 7.007382 7.969567 23 C 6.755367 10.156778 11.317507 6.807751 8.011193 24 C 6.293536 9.271111 10.030106 5.656632 7.155750 25 C 4.977568 7.949325 9.075968 4.519130 6.132087 26 C 5.240828 2.369258 3.620463 2.355752 2.961765 27 C 6.417440 3.621010 2.346358 2.650570 3.586588 28 C 7.575751 4.072224 1.343901 4.036243 4.584290 29 C 7.801855 3.615424 2.349607 4.946974 5.053886 30 C 6.868946 2.344342 3.607701 4.795079 4.629316 31 C 5.549086 1.353476 4.062834 3.679102 3.618572 32 H 8.065742 6.861149 6.599664 4.739246 3.123405 33 H 6.731981 3.330435 4.887427 4.255215 2.134246 34 H 4.165590 4.768274 5.749171 0.974499 3.208920 35 H 2.834425 2.249352 6.202198 3.358447 4.122686 36 H 2.452826 7.156013 10.634441 6.078575 6.864831 37 H 4.417730 8.636997 11.407223 6.614278 7.305211 38 H 6.771101 10.732112 12.757665 8.027874 8.818356 39 H 7.120635 9.729091 9.893968 5.846442 7.485830 40 H 4.918531 7.346115 8.078502 3.670615 5.633342 41 H 6.582507 4.511691 2.585901 2.263261 3.717593 42 H 8.834313 4.505986 2.589167 5.989951 6.016244 43 H 7.291840 2.556635 4.508647 5.761175 5.359281 44 H 4.094802 2.295668 6.138622 3.359554 2.079124 45 H 3.531327 3.836633 6.740429 2.705887 2.048142 46 H 4.207387 4.672465 5.544625 2.582438 5.136146 47 H 3.481051 4.401209 6.593702 3.918598 5.940818 48 H 4.619227 3.528221 4.881588 3.307312 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480325 6.441837 0.000000 9 N 9.224342 11.339602 7.628584 0.000000 10 C 1.319565 1.359512 5.768193 10.032834 0.000000 11 C 2.201651 1.320671 5.661012 11.374869 2.088868 12 C 2.435518 3.602600 3.348178 10.005454 3.474980 13 C 3.281343 4.363573 2.969784 10.016402 4.256146 14 C 4.615345 5.856760 2.477451 10.048910 5.712104 15 C 5.708720 6.853056 3.164480 10.350849 6.722531 16 C 4.747854 6.427218 1.301705 8.885668 6.006984 17 C 6.097679 8.073953 2.308074 7.753215 7.414777 18 C 5.302621 7.401910 1.381215 6.860045 6.610464 19 C 8.297968 10.464727 6.488041 1.157927 9.188282 20 C 5.691417 7.916744 2.466481 5.385890 6.925696 21 C 6.608863 8.853411 3.731778 4.830892 7.807590 22 C 7.330424 9.584666 4.877065 3.508253 8.428050 23 C 7.241098 9.463461 5.082471 2.596093 8.246306 24 C 6.413603 8.592206 4.250739 3.508556 7.413860 25 C 5.582835 7.776324 2.869321 4.832106 6.708910 26 C 3.968110 4.256291 4.434194 11.372070 4.565792 27 C 4.310891 4.309630 5.216643 11.585038 4.639626 28 C 5.374826 4.839120 6.565109 12.913741 5.453289 29 C 6.067257 5.297954 7.223641 13.977478 6.132265 30 C 5.829162 5.250740 6.683879 13.809339 6.075884 31 C 4.846880 4.747709 5.348165 12.568945 5.340558 32 H 2.099626 2.152036 6.400921 9.769783 1.080737 33 H 3.229959 2.150793 6.133802 12.303025 3.150014 34 H 3.214705 4.975882 1.978540 8.181331 4.337539 35 H 5.108552 6.101406 3.321216 10.943638 6.142867 36 H 6.974029 8.972880 3.350899 7.706300 8.280148 37 H 6.979188 9.173093 4.068960 5.637104 8.202555 38 H 8.164646 10.402174 5.836393 3.487594 9.234570 39 H 6.665183 8.738548 4.893295 3.488201 7.544629 40 H 5.159735 7.246116 2.520733 5.647900 6.256282 41 H 4.110457 4.391626 4.985147 10.808867 4.448996 42 H 7.003765 6.004663 8.298735 14.987767 6.940104 43 H 6.625942 5.928624 7.431463 14.701759 6.849224 44 H 3.264235 3.971107 4.035030 10.905877 4.128823 45 H 2.521486 4.196606 2.733608 9.136776 3.756161 46 H 5.583323 6.871484 2.968437 9.613118 6.584652 47 H 6.623798 7.853589 3.464601 10.531463 7.699787 48 H 6.029631 6.830791 4.169474 11.308894 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550136 0.000000 14 C 4.754998 2.547381 1.559964 0.000000 15 C 5.827246 3.914047 2.551042 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216296 4.762579 4.810638 3.914174 4.677916 18 C 6.680899 4.355691 4.268618 3.669748 4.344311 19 C 10.414664 8.933243 8.936906 8.922545 9.254947 20 C 7.408183 5.334079 5.287158 4.936562 5.475497 21 C 8.397301 6.367012 6.524188 6.143353 6.765275 22 C 9.284204 7.446889 7.594052 7.342828 7.879623 23 C 9.285351 7.636660 7.628386 7.536965 7.918434 24 C 8.402688 6.804462 6.607822 6.599997 6.859489 25 C 7.418243 5.607331 5.350838 5.237085 5.548838 26 C 3.205119 2.506566 1.523981 2.531170 3.006493 27 C 3.592861 3.568770 2.536965 3.623760 3.675425 28 C 4.221184 4.698786 3.806974 4.768891 4.683820 29 C 4.521314 5.054414 4.348111 5.121329 5.137442 30 C 4.214174 4.367912 3.843128 4.414491 4.679887 31 C 3.558521 3.090516 2.553829 3.112255 3.643529 32 H 3.132467 4.460882 5.181555 6.618735 7.568328 33 H 1.081515 2.856864 3.537731 4.810496 5.840020 34 H 4.348830 2.645261 1.931026 2.509669 3.071934 35 H 4.876915 2.762401 2.165313 1.092981 2.159902 36 H 8.138803 5.719148 5.868596 4.950109 5.679088 37 H 8.632672 6.514226 6.807181 6.304173 7.042546 38 H 10.123097 8.306577 8.554146 8.274262 8.860704 39 H 8.657630 7.268969 6.957007 7.080261 7.202175 40 H 6.864918 5.126891 4.638935 4.612771 4.771688 41 H 3.906266 3.820706 2.739667 3.875079 3.819066 42 H 5.344954 6.099433 5.431046 6.173120 6.106525 43 H 4.867297 5.044425 4.688194 5.085134 5.397079 44 H 2.736063 1.091209 2.188959 2.810565 4.234381 45 H 3.312029 1.091442 2.178590 2.765465 4.188991 46 H 6.001380 4.198218 2.769876 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239787 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236331 5.758812 10.319622 6.777512 27 C 4.886751 7.252604 6.585459 10.596487 7.417824 28 C 6.136801 8.537812 7.935506 11.943777 8.799181 29 C 6.574814 8.974337 8.560636 12.967997 9.573818 30 C 5.854490 8.179337 7.946962 12.750331 9.092494 31 C 4.506585 6.813972 6.585662 11.490556 7.752109 32 H 6.802742 8.040509 7.144883 9.018520 7.253453 33 H 5.688130 7.593713 7.199278 11.311389 8.078087 34 H 2.489414 4.245083 3.229231 7.127263 3.829906 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488736 1.079878 2.209928 6.601515 2.936596 37 H 4.818109 2.734901 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636445 2.673580 3.405809 40 H 3.776280 4.027395 2.685767 4.597589 2.150692 41 H 4.924951 7.180561 6.337323 9.864004 6.984309 42 H 7.639953 10.041081 9.638749 13.993086 10.647234 43 H 6.488287 8.720009 8.631023 13.624692 9.850628 44 H 3.342994 5.069751 4.941469 9.816834 6.063083 45 H 2.571648 3.923347 3.505803 8.053038 4.429474 46 H 2.756880 4.791189 4.174121 8.553937 5.068636 47 H 2.695086 4.494731 4.395864 9.426965 5.581253 48 H 3.437676 5.711743 5.399181 10.229344 6.521012 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791963 2.407348 1.386972 0.000000 26 C 8.038259 9.086660 9.048548 7.955417 6.740455 27 C 8.739149 9.657219 9.422718 8.216058 7.123675 28 C 10.121057 11.043108 10.790948 9.565948 8.494038 29 C 10.854828 11.875953 11.752529 10.585834 9.433791 30 C 10.305451 11.423960 11.461829 10.391285 9.153604 31 C 8.942488 10.082145 10.175678 9.154088 7.887111 32 H 8.053459 8.508945 8.218404 7.430810 6.913931 33 H 9.089913 10.064516 10.129258 9.234719 8.168134 34 H 5.155131 6.041671 5.872952 4.756765 3.573870 35 H 6.798194 8.069740 8.394607 7.545761 6.169694 36 H 2.924853 4.245391 5.261181 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409610 3.875934 39 H 3.875707 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326881 9.130286 8.762113 7.500376 6.509247 42 H 11.934129 12.945657 12.796116 11.610050 10.478232 43 H 11.013409 12.183972 12.307546 11.286135 10.016437 44 H 7.009667 8.170434 8.489818 7.732938 6.498088 45 H 5.364787 6.456120 6.741642 6.029187 4.846694 46 H 6.425428 7.411102 7.280405 6.125333 4.893933 47 H 6.780607 7.934272 8.075971 7.110799 5.798541 48 H 7.825698 8.926547 8.915967 7.805398 6.523566 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463562 6.245190 7.015547 7.070516 33 H 3.044796 3.539007 3.907033 3.884087 3.429565 34 H 3.199750 3.616810 5.002704 5.884062 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287385 8.326592 9.605355 10.008500 9.167026 37 H 8.326588 9.166270 10.530233 11.147912 10.474818 38 H 10.060589 10.676159 12.062280 12.863730 12.365125 39 H 8.192038 8.270452 9.572216 10.686531 10.632264 40 H 5.930978 6.198392 7.549226 8.540922 8.353816 41 H 2.150783 1.082290 2.146933 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990455 4.917538 4.969178 4.034982 45 H 3.457247 4.471189 5.688341 6.113773 5.417533 46 H 3.347477 3.694256 4.800375 5.516675 5.290036 47 H 4.007626 4.731026 5.656757 5.990226 5.435538 48 H 2.667861 3.178202 3.938772 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966293 4.925176 0.000000 35 H 2.796646 7.125231 4.720381 3.515221 0.000000 36 H 7.805755 8.861675 8.518169 5.285766 5.201911 37 H 9.093293 8.518440 9.254997 5.684157 6.805442 38 H 11.009703 9.277476 10.904813 7.065710 8.938837 39 H 9.467726 7.466184 9.520621 5.037330 8.088526 40 H 7.143609 6.519850 7.581214 2.783115 5.628327 41 H 3.371841 5.124940 4.127965 3.185738 4.516325 42 H 3.388286 7.773962 4.646100 6.937073 6.028471 43 H 2.134547 7.863789 3.942476 6.556776 4.534100 44 H 2.799659 5.165070 2.694384 3.631110 2.580062 45 H 4.099119 4.604424 3.798658 2.526053 3.094571 46 H 4.288519 7.319746 6.177156 2.624153 3.062930 47 H 4.442089 8.545837 6.759369 3.894078 2.514812 48 H 3.111743 7.776605 5.647111 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709141 2.464196 0.000000 39 H 6.294394 4.960128 4.302276 0.000000 40 H 4.753674 4.298181 4.959721 2.479204 0.000000 41 H 8.257335 8.866680 10.172209 7.450045 5.536439 42 H 11.070710 12.230997 13.937775 11.671744 9.566038 43 H 9.655807 11.097068 13.091918 11.581370 9.260956 44 H 5.955791 7.009136 8.973038 8.261346 6.070394 45 H 4.829086 5.474604 7.277570 6.600948 4.538242 46 H 5.804379 6.861048 8.438315 6.353476 4.009316 47 H 5.388493 6.968892 8.867559 7.527576 5.133085 48 H 6.710694 8.105471 9.918253 8.070919 5.680741 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966487 4.506677 0.000000 45 H 4.552399 7.169193 6.066690 1.778074 0.000000 46 H 3.522744 6.479689 6.126831 4.755438 4.377614 47 H 4.896009 6.910716 6.020188 4.915416 4.848549 48 H 3.518281 5.183663 4.622089 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928823064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000040 0.000005 -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 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1361 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3236 2609. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000073 -0.000002962 -0.000001192 2 9 -0.000001109 -0.000001255 -0.000000299 3 9 0.000000891 0.000002908 0.000001005 4 8 0.000000434 0.000000975 0.000000260 5 7 -0.000002380 0.000000536 0.000001078 6 7 -0.000002167 0.000001742 0.000001374 7 7 -0.000002977 0.000002299 0.000001903 8 7 0.000000760 -0.000000791 -0.000000489 9 7 0.000001339 0.000001257 0.000000158 10 6 -0.000002377 0.000001989 0.000001298 11 6 -0.000002420 0.000001074 0.000001050 12 6 -0.000001032 0.000000056 0.000000236 13 6 -0.000000094 -0.000000376 0.000000249 14 6 0.000000629 -0.000000879 -0.000000607 15 6 0.000001665 -0.000001004 -0.000000965 16 6 0.000000344 -0.000001610 -0.000000652 17 6 0.000000211 -0.000002736 -0.000001149 18 6 0.000000458 -0.000001454 -0.000000881 19 6 0.000001196 0.000000699 0.000000105 20 6 0.000000483 -0.000000883 -0.000000515 21 6 0.000000189 -0.000001430 -0.000000618 22 6 0.000000054 -0.000000687 -0.000000378 23 6 0.000001040 0.000000177 -0.000000153 24 6 0.000001299 0.000000794 -0.000000527 25 6 0.000001401 0.000000051 -0.000000297 26 6 0.000000094 0.000000374 0.000000069 27 6 0.000000422 0.000001419 0.000000598 28 6 0.000000730 0.000001880 0.000000288 29 6 0.000000020 0.000001185 0.000000577 30 6 -0.000000456 0.000000115 0.000000226 31 6 -0.000000425 -0.000000208 -0.000000265 32 1 -0.000002806 0.000002909 0.000002037 33 1 -0.000002614 0.000000908 0.000001070 34 1 0.000000475 0.000000556 0.000000039 35 1 0.000000138 -0.000001797 -0.000000725 36 1 -0.000000003 -0.000003338 -0.000001386 37 1 -0.000000226 -0.000002273 -0.000000824 38 1 0.000000047 -0.000001255 -0.000000485 39 1 0.000001900 0.000001514 0.000000121 40 1 0.000001548 0.000000508 -0.000000154 41 1 0.000000856 0.000002001 0.000000640 42 1 0.000000153 0.000001502 0.000000585 43 1 -0.000000819 -0.000000454 0.000000068 44 1 -0.000001877 -0.000000991 0.000000254 45 1 -0.000001562 -0.000000620 0.000000138 46 1 0.000002319 -0.000000192 -0.000000696 47 1 0.000002362 -0.000001603 -0.000001323 48 1 0.000001961 -0.000000633 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000001256 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 0.000000084 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 107 132 DE= 5.46D-12 DEPred=-1.04D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00209 0.00282 0.00325 0.00405 0.00655 Eigenvalues --- 0.00727 0.01050 0.01155 0.01381 0.01633 Eigenvalues --- 0.01730 0.01829 0.01923 0.02097 0.02116 Eigenvalues --- 0.02127 0.02154 0.02166 0.02187 0.02202 Eigenvalues --- 0.02207 0.02217 0.02228 0.02235 0.02253 Eigenvalues --- 0.02269 0.02271 0.02285 0.02320 0.02424 Eigenvalues --- 0.02499 0.02855 0.03065 0.03874 0.04491 Eigenvalues --- 0.04820 0.04884 0.05246 0.05387 0.05569 Eigenvalues --- 0.05668 0.05840 0.06550 0.06969 0.07308 Eigenvalues --- 0.07647 0.08387 0.08869 0.09320 0.12769 Eigenvalues --- 0.14229 0.14950 0.15508 0.15945 0.15976 Eigenvalues --- 0.15986 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16011 0.16038 0.16220 0.17519 0.17842 Eigenvalues --- 0.18998 0.20220 0.21737 0.21977 0.22125 Eigenvalues --- 0.22892 0.23001 0.23173 0.23602 0.23917 Eigenvalues --- 0.24351 0.24489 0.24629 0.24835 0.25027 Eigenvalues --- 0.25052 0.25317 0.25602 0.25808 0.27577 Eigenvalues --- 0.27818 0.29321 0.30203 0.30997 0.31137 Eigenvalues --- 0.33465 0.33844 0.34246 0.34567 0.34610 Eigenvalues --- 0.34631 0.34897 0.35026 0.35373 0.35480 Eigenvalues --- 0.35500 0.35513 0.35542 0.35566 0.35611 Eigenvalues --- 0.35828 0.35973 0.36158 0.36451 0.37348 Eigenvalues --- 0.38803 0.39764 0.40465 0.42541 0.42662 Eigenvalues --- 0.43517 0.43633 0.45691 0.45864 0.46057 Eigenvalues --- 0.46699 0.46976 0.47122 0.47473 0.48085 Eigenvalues --- 0.48454 0.49655 0.50165 0.50905 0.52398 Eigenvalues --- 0.53125 0.53708 0.54413 0.56403 0.60100 Eigenvalues --- 0.64548 0.67871 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.25841427D-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= 2.09054981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 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 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -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 0.000354 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-6.422145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963084 7.947397 6.664888 2 9 0 -2.011507 10.803155 2.889741 3 9 0 2.350437 9.529484 -0.057379 4 8 0 1.107012 8.410668 4.442211 5 7 0 1.134162 11.170673 5.057539 6 7 0 2.182703 10.901380 5.860951 7 7 0 2.701765 12.555547 4.412743 8 7 0 -0.483074 7.355940 6.490652 9 7 0 3.712735 4.225109 12.039375 10 6 0 3.095494 11.755965 5.439349 11 6 0 1.462233 12.152948 4.199094 12 6 0 -0.086760 10.392926 5.137938 13 6 0 -0.045005 9.172802 4.182697 14 6 0 -1.330259 8.307948 4.366101 15 6 0 -1.303591 7.079378 3.446928 16 6 0 -1.463268 7.860810 5.798725 17 6 0 -2.194725 7.255874 8.035789 18 6 0 -0.876013 7.013119 7.769647 19 6 0 2.938114 4.698376 11.320503 20 6 0 0.107472 6.424445 8.696802 21 6 0 -0.142963 6.372098 10.074291 22 6 0 0.779644 5.803934 10.938404 23 6 0 1.975788 5.285822 10.427668 24 6 0 2.242392 5.340215 9.055320 25 6 0 1.310153 5.907471 8.199260 26 6 0 0.061074 9.664476 2.744111 27 6 0 1.175286 9.353179 1.965820 28 6 0 1.265843 9.842514 0.671824 29 6 0 0.286653 10.641053 0.103442 30 6 0 -0.829838 10.957652 0.870899 31 6 0 -0.920228 10.467522 2.162858 32 1 0 4.075917 11.808720 5.890992 33 1 0 0.774591 12.537110 3.457985 34 1 0 0.973762 7.975242 5.303777 35 1 0 -2.195512 8.928243 4.118759 36 1 0 -2.751243 7.051338 8.938336 37 1 0 -1.057037 6.792698 10.479338 38 1 0 0.584467 5.766545 12.004047 39 1 0 3.171367 4.937417 8.667867 40 1 0 1.505768 5.947093 7.133989 41 1 0 1.965594 8.736361 2.373618 42 1 0 0.400026 11.002693 -0.911390 43 1 0 -1.629108 11.578474 0.483703 44 1 0 -0.935027 11.038155 4.903721 45 1 0 -0.171320 10.052882 6.171603 46 1 0 -0.415655 6.478949 3.655506 47 1 0 -2.191451 6.465187 3.611159 48 1 0 -1.283141 7.386026 2.398759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828311 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660536 4.226029 4.800433 0.000000 5 N 5.455319 3.837923 5.507740 2.827895 0.000000 6 N 5.987608 5.140928 6.077570 3.061630 1.348120 7 N 7.641840 5.254079 5.409480 4.441185 2.188839 8 N 2.555510 5.214016 7.458537 2.799453 4.384228 9 N 9.343827 12.639361 13.278693 9.056798 10.180173 10 C 7.260407 5.787039 5.977152 4.017382 2.082107 11 C 6.584089 3.950091 5.078290 3.766955 1.345148 12 C 4.072521 2.987864 5.803169 2.416293 1.449830 13 C 4.022198 2.863026 4.882992 1.405468 2.479369 14 C 2.842629 2.978221 5.882758 2.440622 3.840137 15 C 3.723257 3.831203 5.624509 2.928128 5.027465 16 C 1.734124 4.173746 7.184899 2.957840 4.272142 17 C 1.716959 6.252886 9.556524 5.014860 5.939454 18 C 2.539534 6.282292 8.832009 4.117932 5.355520 19 C 8.188714 11.525833 12.375021 8.027761 9.185293 20 C 3.984517 7.575298 9.555514 4.800595 6.068362 21 C 4.696667 8.645431 10.901231 6.118703 7.058695 22 C 6.071688 9.877435 11.715560 7.007336 7.969451 23 C 6.755365 10.156763 11.317475 6.807726 8.011124 24 C 6.293532 9.271124 10.030101 5.656637 7.155744 25 C 4.977565 7.949349 9.075971 4.519146 6.132103 26 C 5.240838 2.369260 3.620463 2.355751 2.961773 27 C 6.417443 3.621010 2.346358 2.650566 3.586600 28 C 7.575758 4.072225 1.343900 4.036239 4.584303 29 C 7.801868 3.615423 2.349607 4.946971 5.053894 30 C 6.868965 2.344341 3.607701 4.795079 4.629322 31 C 5.549105 1.353477 4.062833 3.679103 3.618579 32 H 8.065746 6.861152 6.599645 4.739210 3.123406 33 H 6.732006 3.330442 4.887421 4.255200 2.134248 34 H 4.165592 4.768280 5.749164 0.974499 3.208916 35 H 2.834431 2.249364 6.202198 3.358448 4.122685 36 H 2.452827 7.156035 10.634435 6.078573 6.864829 37 H 4.417734 8.636942 11.407159 6.614215 7.305062 38 H 6.771104 10.732059 12.757599 8.027814 8.818205 39 H 7.120632 9.729122 9.893983 5.846469 7.485864 40 H 4.918527 7.346169 8.078536 3.670678 5.633429 41 H 6.582502 4.511691 2.585903 2.263253 3.717605 42 H 8.834327 4.505986 2.589167 5.989948 6.016252 43 H 7.291863 2.556632 4.508648 5.761174 5.359285 44 H 4.094815 2.295680 6.138637 3.359554 2.079126 45 H 3.531337 3.836642 6.740432 2.705882 2.048141 46 H 4.207389 4.672462 5.544595 2.582433 5.136137 47 H 3.481039 4.401227 6.593696 3.918597 5.940818 48 H 4.619221 3.528222 4.881589 3.307328 5.218814 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480294 6.441802 0.000000 9 N 9.224235 11.339478 7.628580 0.000000 10 C 1.319565 1.359512 5.768155 10.032702 0.000000 11 C 2.201651 1.320671 5.660984 11.374770 2.088868 12 C 2.435515 3.602598 3.348161 10.005396 3.474977 13 C 3.281341 4.363557 2.969772 10.016369 4.256130 14 C 4.615340 5.856747 2.477450 10.048905 5.712090 15 C 5.708717 6.853036 3.164489 10.350870 6.722512 16 C 4.747846 6.427208 1.301705 8.885664 6.006971 17 C 6.097664 8.073947 2.308075 7.753213 7.414765 18 C 5.302588 7.401879 1.381215 6.860043 6.610427 19 C 8.297868 10.464614 6.488038 1.157927 9.188161 20 C 5.691361 7.916687 2.466481 5.385888 6.925633 21 C 6.608733 8.853284 3.731767 4.830893 7.807453 22 C 7.330284 9.584523 4.877057 3.508254 8.427897 23 C 7.241009 9.463365 5.082469 2.596092 8.246201 24 C 6.413588 8.592180 4.250745 3.508554 7.413831 25 C 5.582845 7.776324 2.869332 4.832103 6.708907 26 C 3.968115 4.256275 4.434185 11.372039 4.565780 27 C 4.310900 4.309609 5.216630 11.585001 4.639611 28 C 5.374836 4.839100 6.565099 12.913703 5.453276 29 C 6.067264 5.297936 7.223635 13.977441 6.132253 30 C 5.829167 5.250728 6.683875 13.809306 6.075876 31 C 4.846886 4.747701 5.348163 12.568916 5.340553 32 H 2.099625 2.152037 6.400878 9.769630 1.080737 33 H 3.229959 2.150792 6.133784 12.302938 3.150013 34 H 3.214695 4.975855 1.978529 8.181305 4.337511 35 H 5.108549 6.101400 3.321213 10.943629 6.142860 36 H 6.974019 8.972882 3.350900 7.706298 8.280143 37 H 6.979018 9.172928 4.068943 5.637105 8.202380 38 H 8.164467 10.401990 5.836381 3.487597 9.234374 39 H 6.665215 8.738564 4.893307 3.488199 7.544646 40 H 5.159827 7.246188 2.520759 5.647897 6.256359 41 H 4.110466 4.391601 4.985128 10.808827 4.448977 42 H 7.003771 6.004644 8.298729 14.987729 6.940091 43 H 6.625945 5.928616 7.431461 14.701728 6.849219 44 H 3.264236 3.971120 4.035011 10.905817 4.128832 45 H 2.521484 4.196611 2.733583 9.136715 3.756164 46 H 5.583310 6.871445 2.968453 9.613150 6.584616 47 H 6.623790 7.853572 3.464603 10.531485 7.699767 48 H 6.029640 6.830780 4.169484 11.308919 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339657 1.550139 0.000000 14 C 4.754990 2.547382 1.559964 0.000000 15 C 5.827234 3.914050 2.551043 1.534592 0.000000 16 C 5.435056 2.956861 2.518797 1.506664 2.483361 17 C 7.216295 4.762578 4.810637 3.914176 4.677918 18 C 6.680875 4.355675 4.268607 3.669747 4.344319 19 C 10.414574 8.933189 8.936877 8.922541 9.254967 20 C 7.408138 5.334049 5.287141 4.936560 5.475510 21 C 8.397191 6.366929 6.524140 6.143339 6.765296 22 C 9.284084 7.446805 7.594004 7.342816 7.879647 23 C 9.285273 7.636613 7.628360 7.536962 7.918454 24 C 8.402673 6.804463 6.607826 6.600004 6.859500 25 C 7.418251 5.607349 5.350852 5.237096 5.548845 26 C 3.205108 2.506571 1.523983 2.531170 3.006491 27 C 3.592848 3.568776 2.536965 3.623756 3.675416 28 C 4.221173 4.698793 3.806976 4.768891 4.683814 29 C 4.521303 5.054420 4.348113 5.121332 5.137441 30 C 4.214167 4.367917 3.843131 4.414497 4.679890 31 C 3.558516 3.090523 2.553833 3.112260 3.643532 32 H 3.132468 4.460879 5.181537 6.618718 7.568304 33 H 1.081515 2.856868 3.537727 4.810496 5.840017 34 H 4.348811 2.645261 1.931024 2.509669 3.071937 35 H 4.876913 2.762401 2.165313 1.092981 2.159903 36 H 8.138810 5.719152 5.868597 4.950111 5.679088 37 H 8.632525 6.514110 6.807113 6.304150 7.042568 38 H 10.122940 8.306467 8.554082 8.274244 8.860732 39 H 8.657653 7.269000 6.957031 7.080275 7.202183 40 H 6.864994 5.126967 4.638988 4.612796 4.771686 41 H 3.906252 3.820710 2.739664 3.875070 3.819052 42 H 5.344944 6.099439 5.431048 6.173123 6.106525 43 H 4.867293 5.044429 4.688198 5.085142 5.397085 44 H 2.736078 1.091208 2.188962 2.810564 4.234383 45 H 3.312034 1.091441 2.178587 2.765460 4.188987 46 H 6.001352 4.198213 2.769866 2.164875 1.091994 47 H 6.785699 4.710405 3.502152 2.169645 1.092015 48 H 5.788077 4.239796 2.812114 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737130 6.608796 5.702122 0.000000 20 C 3.595722 2.535414 1.474245 4.227961 0.000000 21 C 4.715923 3.024281 2.501930 3.721214 1.401047 22 C 5.973081 4.402292 3.774170 2.455046 2.421080 23 C 6.315440 5.195707 4.263966 1.438165 2.789797 24 C 5.539921 4.939352 3.765105 2.455003 2.421152 25 C 4.155714 3.758867 2.487237 3.722140 1.400447 26 C 3.861022 6.236332 5.758804 10.319593 6.777498 27 C 4.886747 7.252599 6.585447 10.596455 7.417805 28 C 6.136800 8.537811 7.935497 11.943744 8.799165 29 C 6.574818 8.974341 8.560630 12.967965 9.573805 30 C 5.854497 8.179347 7.946960 12.750303 9.092484 31 C 4.506592 6.813981 6.585661 11.490531 7.752101 32 H 6.802726 8.040492 7.144840 9.018380 7.253382 33 H 5.688133 7.593720 7.199263 11.311312 8.078052 34 H 2.489414 4.245078 3.229220 7.127238 3.829889 35 H 2.120821 4.259101 4.328713 9.803623 5.703615 36 H 3.488736 1.079879 2.209928 6.601511 2.936594 37 H 4.818094 2.734922 2.724662 4.588571 2.160816 38 H 6.861864 5.068439 4.649419 2.673551 3.405616 39 H 6.185308 5.879601 4.636445 2.673579 3.405810 40 H 3.776296 4.027381 2.685769 4.597588 2.150693 41 H 4.924941 7.180548 6.337303 9.863968 6.984285 42 H 7.639957 10.041086 9.638744 13.993053 10.647221 43 H 6.488296 8.720023 8.631025 13.624665 9.850620 44 H 3.342992 5.069747 4.941450 9.816777 6.063051 45 H 2.571643 3.923341 3.505780 8.052980 4.429437 46 H 2.756886 4.791199 4.174137 8.553969 5.068659 47 H 2.695081 4.494725 4.395865 9.426985 5.581261 48 H 3.437678 5.711745 5.399189 10.229368 6.521027 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791595 2.429130 1.399063 0.000000 25 C 2.417264 2.791966 2.407347 1.386971 0.000000 26 C 8.038216 9.086615 9.048524 7.955422 6.740470 27 C 8.739103 9.657171 9.422689 8.216058 7.123683 28 C 10.121013 11.043061 10.790920 9.565947 8.494046 29 C 10.854786 11.875907 11.752503 10.585836 9.433802 30 C 10.305412 11.423918 11.461807 10.391291 9.153620 31 C 8.942449 10.082104 10.175658 9.154096 7.887129 32 H 8.053309 8.508775 8.218283 7.430770 6.913920 33 H 9.089817 10.064411 10.129192 9.234711 8.168147 34 H 5.155089 6.041629 5.872929 4.756770 3.573885 35 H 6.798176 8.069723 8.394601 7.545766 6.169704 36 H 2.924874 4.245404 5.261177 5.279964 4.283644 37 H 1.084666 2.135836 3.386942 3.876051 3.403818 38 H 2.149374 1.084014 2.156812 3.409614 3.875936 39 H 3.875709 3.409770 2.155852 1.084140 2.150515 40 H 3.397693 3.875736 3.392127 2.145327 1.083807 41 H 8.326831 9.130234 8.762080 7.500371 6.509249 42 H 11.934087 12.945611 12.796089 11.610051 10.478243 43 H 11.013371 12.183931 12.307526 11.286142 10.016454 44 H 7.009582 8.170347 8.489769 7.732935 6.498102 45 H 5.364694 6.456027 6.741589 6.029184 4.846709 46 H 6.425463 7.411140 7.280435 6.125351 4.893945 47 H 6.780637 7.934305 8.075988 7.110796 5.798530 48 H 7.825716 8.926569 8.915989 7.805416 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403652 1.386389 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391323 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384758 32 H 5.533499 5.463544 6.245173 7.015533 7.070507 33 H 3.044790 3.539001 3.907027 3.884080 3.429561 34 H 3.199750 3.616805 5.002700 5.884059 5.638984 35 H 2.742968 4.022188 4.969731 5.021716 4.065975 36 H 7.287388 8.326589 9.605356 10.008507 9.167039 37 H 8.326525 9.166206 10.530170 11.147850 10.474758 38 H 10.060527 10.676095 12.062216 12.863666 12.365064 39 H 8.192062 8.270473 9.572236 10.686553 10.632289 40 H 5.931028 6.198436 7.549268 8.540965 8.353864 41 H 2.150781 1.082290 2.146935 3.405935 3.873853 42 H 3.907481 3.405916 2.145279 1.083292 2.165906 43 H 3.410212 3.874691 3.380782 2.166448 1.083593 44 H 2.746475 3.990467 4.917554 4.969192 4.034996 45 H 3.457249 4.471191 5.688345 6.113777 5.417538 46 H 3.347461 3.694229 4.800351 5.516657 5.290025 47 H 4.007629 4.731020 5.656758 5.990236 5.435554 48 H 2.667867 3.178206 3.938777 4.281114 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972029 4.165193 0.000000 34 H 4.434414 4.966260 4.925166 0.000000 35 H 2.796655 7.125221 4.720387 3.515221 0.000000 36 H 7.805769 8.861665 8.518183 5.285762 5.201916 37 H 9.093233 8.518252 9.254865 5.684100 6.805413 38 H 11.009645 9.277259 10.904672 7.065657 8.938813 39 H 9.467753 7.466194 9.520648 5.037355 8.088539 40 H 7.143659 6.519921 7.581289 2.783180 5.628351 41 H 3.371840 5.124917 4.127957 3.185728 4.516319 42 H 3.388286 7.773947 4.646092 6.937070 6.028479 43 H 2.134546 7.863783 3.942474 6.556777 4.534112 44 H 2.799673 5.165078 2.694404 3.631109 2.580061 45 H 4.099125 4.604426 3.798666 2.526049 3.094566 46 H 4.288509 7.319705 6.177136 2.624151 3.062930 47 H 4.442102 8.545811 6.759372 3.894072 2.514820 48 H 3.111748 7.776594 5.647113 3.725576 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304760 0.000000 38 H 4.709165 2.464196 0.000000 39 H 6.294373 4.960131 4.302279 0.000000 40 H 4.753648 4.298183 4.959723 2.479203 0.000000 41 H 8.257322 8.866613 10.172142 7.450062 5.536477 42 H 11.070718 12.230936 13.937711 11.671764 9.566080 43 H 9.655825 11.097010 13.091858 11.581396 9.261004 44 H 5.955792 7.009016 8.972924 8.261372 6.070460 45 H 4.829086 5.474475 7.277451 6.600975 4.538316 46 H 5.804386 6.861086 8.438359 6.353488 4.009312 47 H 5.388484 6.968935 8.867603 7.527562 5.133048 48 H 6.710693 8.105487 9.918277 8.070938 5.680752 41 42 43 44 45 41 H 0.000000 42 H 4.287021 0.000000 43 H 4.956941 2.528872 0.000000 44 H 4.484783 5.966502 4.506689 0.000000 45 H 4.552398 7.169197 6.066695 1.778071 0.000000 46 H 3.522711 6.479671 6.126823 4.755434 4.377607 47 H 4.895994 6.910728 6.020209 4.915420 4.848542 48 H 3.518283 5.183669 4.622094 4.442303 4.752117 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358989 0.0722503 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8946036204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000103 -0.000002 -0.000006 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 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000465 -0.000003134 -0.000001516 2 9 -0.000000729 -0.000001463 -0.000000059 3 9 0.000001382 0.000002860 0.000000657 4 8 0.000000201 0.000000466 0.000000201 5 7 -0.000000929 0.000000902 0.000000384 6 7 -0.000001942 0.000000536 0.000000160 7 7 -0.000002340 0.000001355 0.000000892 8 7 0.000000235 -0.000001141 -0.000000337 9 7 0.000000978 0.000001312 -0.000000021 10 6 -0.000003418 0.000003299 0.000002967 11 6 -0.000002926 0.000001923 0.000002113 12 6 -0.000002447 -0.000001246 0.000000481 13 6 0.000000166 0.000001237 -0.000000705 14 6 0.000000302 -0.000001860 -0.000000611 15 6 0.000002610 -0.000000536 -0.000000567 16 6 0.000000536 -0.000001209 -0.000001067 17 6 0.000000096 -0.000002516 -0.000001122 18 6 0.000000483 -0.000001632 -0.000000605 19 6 0.000001802 0.000000528 0.000000439 20 6 0.000001067 -0.000001142 -0.000000446 21 6 0.000000309 -0.000001338 -0.000001151 22 6 0.000001174 -0.000001391 -0.000000674 23 6 0.000000183 0.000000556 -0.000000515 24 6 0.000001686 0.000000553 0.000000757 25 6 0.000000217 0.000000513 -0.000000101 26 6 -0.000000523 0.000000520 0.000000654 27 6 0.000000800 0.000001677 -0.000000042 28 6 -0.000000044 0.000001776 0.000001479 29 6 0.000000155 0.000001185 0.000000285 30 6 -0.000000307 0.000000036 -0.000000162 31 6 -0.000000455 -0.000000476 0.000000833 32 1 -0.000002842 0.000003025 0.000001866 33 1 -0.000002635 0.000000492 0.000000921 34 1 0.000000595 0.000000606 0.000000263 35 1 0.000000017 -0.000001565 -0.000000891 36 1 0.000000195 -0.000003252 -0.000001316 37 1 -0.000000430 -0.000002208 -0.000001021 38 1 0.000000147 -0.000001413 -0.000000698 39 1 0.000001670 0.000001697 0.000000264 40 1 0.000001402 0.000000744 -0.000000309 41 1 0.000000913 0.000002092 0.000000469 42 1 0.000000039 0.000001512 0.000000622 43 1 -0.000000741 -0.000000483 -0.000000045 44 1 -0.000001726 -0.000000562 -0.000000352 45 1 -0.000001270 -0.000000404 0.000000333 46 1 0.000002000 -0.000000192 -0.000000803 47 1 0.000001964 -0.000001747 -0.000001279 48 1 0.000001917 -0.000000492 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001047 RMS 0.000000252 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 36 39 44 47 50 57 65 73 75 81 90 107 119 121 132 133 DE= 6.00D-11 DEPred=-6.42D-11 R=-9.35D-01 Trust test=-9.35D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00236 0.00384 0.00528 0.00573 Eigenvalues --- 0.00713 0.01001 0.01121 0.01317 0.01634 Eigenvalues --- 0.01730 0.01820 0.01904 0.02086 0.02100 Eigenvalues --- 0.02151 0.02154 0.02175 0.02185 0.02202 Eigenvalues --- 0.02203 0.02212 0.02229 0.02234 0.02251 Eigenvalues --- 0.02258 0.02269 0.02277 0.02331 0.02427 Eigenvalues --- 0.02497 0.02939 0.03156 0.03832 0.04498 Eigenvalues --- 0.04671 0.04870 0.05195 0.05415 0.05564 Eigenvalues --- 0.05666 0.05840 0.06553 0.06945 0.07175 Eigenvalues --- 0.07656 0.07871 0.08807 0.09352 0.12779 Eigenvalues --- 0.14232 0.14911 0.15527 0.15942 0.15976 Eigenvalues --- 0.15982 0.15996 0.16000 0.16004 0.16010 Eigenvalues --- 0.16013 0.16039 0.16215 0.17382 0.17832 Eigenvalues --- 0.18993 0.20182 0.21732 0.21975 0.22063 Eigenvalues --- 0.22852 0.22930 0.23147 0.23322 0.23911 Eigenvalues --- 0.24337 0.24522 0.24618 0.24839 0.25016 Eigenvalues --- 0.25055 0.25321 0.25605 0.25791 0.27574 Eigenvalues --- 0.27805 0.29389 0.30334 0.31028 0.31182 Eigenvalues --- 0.33453 0.33949 0.34264 0.34568 0.34609 Eigenvalues --- 0.34659 0.34874 0.35017 0.35382 0.35478 Eigenvalues --- 0.35497 0.35520 0.35547 0.35583 0.35613 Eigenvalues --- 0.35829 0.35978 0.36156 0.36552 0.37413 Eigenvalues --- 0.38683 0.39891 0.40395 0.42543 0.42666 Eigenvalues --- 0.43388 0.43635 0.45700 0.45860 0.46026 Eigenvalues --- 0.46744 0.46999 0.47159 0.47512 0.48087 Eigenvalues --- 0.48484 0.49836 0.50178 0.51362 0.52348 Eigenvalues --- 0.53178 0.53716 0.54391 0.56374 0.60108 Eigenvalues --- 0.64577 0.67884 1.30026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.92337521D-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= 1.49834807D-03 Quartic linear search produced a step of -0.65138. Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00001 1.90236 A17 1.85969 -0.00000 -0.00000 0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91821 0.00000 0.00000 0.00000 0.00001 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86731 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 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 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92418 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10946 0.00000 -0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 -0.00000 0.00000 0.00000 2.07962 A54 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A59 2.10164 -0.00000 -0.00000 0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 -0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 0.00000 -0.00000 2.06797 A73 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 0.00000 -0.00000 2.06236 A76 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0.00001 -3.12764 D28 0.01258 -0.00000 -0.00000 0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D30 0.94802 0.00000 0.00000 -0.00001 -0.00000 0.94802 D31 3.07504 0.00000 0.00000 -0.00001 -0.00000 3.07503 D32 -1.09253 -0.00000 0.00000 -0.00001 -0.00000 -1.09254 D33 3.06866 -0.00000 -0.00000 -0.00001 -0.00001 3.06865 D34 -1.08751 -0.00000 -0.00000 -0.00001 -0.00001 -1.08753 D35 1.02811 -0.00000 -0.00000 -0.00001 -0.00001 1.02809 D36 -1.10939 0.00000 0.00000 -0.00001 -0.00000 -1.10939 D37 1.01763 0.00000 0.00000 -0.00001 -0.00001 1.01762 D38 3.13325 -0.00000 0.00000 -0.00001 -0.00001 3.13324 D39 -1.00986 -0.00000 0.00000 -0.00000 -0.00000 -1.00986 D40 1.11320 -0.00000 0.00000 -0.00000 -0.00000 1.11320 D41 -3.10521 0.00000 0.00000 -0.00000 0.00000 -3.10521 D42 -3.12552 -0.00000 0.00000 -0.00000 -0.00000 -3.12552 D43 -1.00245 -0.00000 0.00000 -0.00000 -0.00000 -1.00245 D44 1.06232 -0.00000 0.00000 -0.00000 -0.00000 1.06232 D45 1.05327 0.00000 0.00000 -0.00000 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0.00121 0.00000 0.00000 0.00000 0.00000 0.00122 D83 0.00793 -0.00000 -0.00000 0.00000 -0.00000 0.00793 D84 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 -0.00000 0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 -0.00000 0.00000 -0.00000 0.01585 D89 3.13871 -0.00000 0.00000 -0.00000 0.00000 3.13871 D90 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00629 D92 -3.13147 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D94 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11091 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00001 3.10938 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 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -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 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.120356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963083 7.947396 6.664890 2 9 0 -2.011505 10.803156 2.889748 3 9 0 2.350420 9.529471 -0.057395 4 8 0 1.107013 8.410664 4.442206 5 7 0 1.134185 11.170671 5.057520 6 7 0 2.182725 10.901379 5.860932 7 7 0 2.701782 12.555555 4.412734 8 7 0 -0.483068 7.355956 6.490664 9 7 0 3.712720 4.225084 12.039383 10 6 0 3.095511 11.755975 5.439341 11 6 0 1.462251 12.152954 4.199083 12 6 0 -0.086744 10.392933 5.137928 13 6 0 -0.045000 9.172806 4.182695 14 6 0 -1.330257 8.307957 4.366109 15 6 0 -1.303600 7.079385 3.446940 16 6 0 -1.463262 7.860822 5.798734 17 6 0 -2.194725 7.255872 8.035792 18 6 0 -0.876011 7.013126 7.769655 19 6 0 2.938105 4.698358 11.320510 20 6 0 0.107472 6.424449 8.696811 21 6 0 -0.142992 6.372042 10.074291 22 6 0 0.779612 5.803869 10.938404 23 6 0 1.975782 5.285813 10.427676 24 6 0 2.242416 5.340268 9.055336 25 6 0 1.310179 5.907529 8.199277 26 6 0 0.061073 9.664474 2.744108 27 6 0 1.175282 9.353175 1.965811 28 6 0 1.265830 9.842503 0.671813 29 6 0 0.286635 10.641037 0.103432 30 6 0 -0.829851 10.957639 0.870895 31 6 0 -0.920231 10.467518 2.162859 32 1 0 4.075932 11.808733 5.890984 33 1 0 0.774608 12.537110 3.457971 34 1 0 0.973769 7.975252 5.303780 35 1 0 -2.195509 8.928256 4.118769 36 1 0 -2.751245 7.051333 8.938337 37 1 0 -1.057089 6.792598 10.479334 38 1 0 0.584410 5.766431 12.004040 39 1 0 3.171412 4.937514 8.667889 40 1 0 1.505816 5.947200 7.134012 41 1 0 1.965593 8.736359 2.373606 42 1 0 0.400000 11.002671 -0.911403 43 1 0 -1.629123 11.578460 0.483701 44 1 0 -0.935003 11.038171 4.903701 45 1 0 -0.171308 10.052902 6.171597 46 1 0 -0.415673 6.478944 3.655521 47 1 0 -2.191469 6.465206 3.611168 48 1 0 -1.283144 7.386032 2.398771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828309 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660539 4.226026 4.800437 0.000000 5 N 5.455341 3.837925 5.507733 2.827895 0.000000 6 N 5.987629 5.140928 6.077570 3.061633 1.348119 7 N 7.641861 5.254090 5.409500 4.441202 2.188838 8 N 2.555509 5.214010 7.458545 2.799455 4.384229 9 N 9.343828 12.639367 13.278721 9.056814 10.180198 10 C 7.260427 5.787045 5.977172 4.017400 2.082106 11 C 6.584110 3.950100 5.078299 3.766967 1.345147 12 C 4.072541 2.987858 5.803164 2.416294 1.449831 13 C 4.022205 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882759 2.440620 3.840137 15 C 3.723242 3.831196 5.624513 2.928125 5.027463 16 C 1.734123 4.173739 7.184901 2.957839 4.272146 17 C 1.716959 6.252884 9.556530 5.014866 5.939478 18 C 2.539534 6.282289 8.832019 4.117938 5.355534 19 C 8.188715 11.525838 12.375046 8.027776 9.185315 20 C 3.984517 7.575296 9.555527 4.800604 6.068378 21 C 4.696666 8.645448 10.901263 6.118732 7.058755 22 C 6.071687 9.877452 11.715594 7.007364 7.969509 23 C 6.755365 10.156765 11.317495 6.807739 8.011143 24 C 6.293534 9.271109 10.030103 5.656628 7.155719 25 C 4.977566 7.949329 9.075968 4.519131 6.132069 26 C 5.240840 2.369259 3.620463 2.355752 2.961769 27 C 6.417446 3.621010 2.346358 2.650569 3.586593 28 C 7.575758 4.072224 1.343901 4.036242 4.584298 29 C 7.801865 3.615423 2.349607 4.946973 5.053894 30 C 6.868961 2.344342 3.607701 4.795079 4.629325 31 C 5.549103 1.353477 4.062833 3.679102 3.618579 32 H 8.065766 6.861158 6.599670 4.739231 3.123406 33 H 6.732023 3.330450 4.887420 4.255204 2.134246 34 H 4.165597 4.768275 5.749170 0.974499 3.208907 35 H 2.834430 2.249356 6.202199 3.358447 4.122686 36 H 2.452827 7.156033 10.634441 6.078580 6.864856 37 H 4.417731 8.636973 11.407201 6.614256 7.305154 38 H 6.771103 10.732087 12.757644 8.027852 8.818288 39 H 7.120633 9.729095 9.893972 5.846444 7.485807 40 H 4.918528 7.346130 8.078512 3.670629 5.633346 41 H 6.582509 4.511692 2.585901 2.263259 3.717595 42 H 8.834322 4.505986 2.589167 5.989950 6.016253 43 H 7.291857 2.556634 4.508647 5.761175 5.359290 44 H 4.094848 2.295668 6.138620 3.359553 2.079124 45 H 3.531360 3.836631 6.740432 2.705890 2.048142 46 H 4.207369 4.672461 5.544612 2.582439 5.136143 47 H 3.481019 4.401210 6.593696 3.918599 5.940818 48 H 4.619210 3.528216 4.881585 3.307318 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480294 6.441808 0.000000 9 N 9.224264 11.339512 7.628583 0.000000 10 C 1.319565 1.359512 5.768160 10.032738 0.000000 11 C 2.201651 1.320671 5.660989 11.374798 2.088868 12 C 2.435517 3.602599 3.348163 10.005418 3.474979 13 C 3.281342 4.363568 2.969775 10.016384 4.256140 14 C 4.615341 5.856757 2.477452 10.048910 5.712098 15 C 5.708717 6.853049 3.164493 10.350873 6.722524 16 C 4.747849 6.427216 1.301705 8.885667 6.006978 17 C 6.097688 8.073969 2.308075 7.753214 7.414788 18 C 5.302603 7.401895 1.381215 6.860045 6.610444 19 C 8.297895 10.464644 6.488041 1.157927 9.188193 20 C 5.691378 7.916706 2.466481 5.385889 6.925652 21 C 6.608800 8.853350 3.731772 4.830893 7.807522 22 C 7.330351 9.584590 4.877061 3.508253 8.427968 23 C 7.241032 9.463391 5.082470 2.596093 8.246228 24 C 6.413558 8.592156 4.250742 3.508555 7.413804 25 C 5.582806 7.776292 2.869326 4.832105 6.708873 26 C 3.968115 4.256290 4.434188 11.372054 4.565794 27 C 4.310898 4.309626 5.216636 11.585023 4.639627 28 C 5.374837 4.839121 6.565103 12.913726 5.453295 29 C 6.067268 5.297962 7.223637 13.977462 6.132275 30 C 5.829172 5.250751 6.683874 13.809322 6.075895 31 C 4.846888 4.747717 5.348161 12.568928 5.340566 32 H 2.099626 2.152036 6.400884 9.769670 1.080737 33 H 3.229958 2.150793 6.133786 12.302963 3.150014 34 H 3.214686 4.975859 1.978534 8.181318 4.337514 35 H 5.108549 6.101408 3.321214 10.943634 6.142865 36 H 6.974047 8.972907 3.350899 7.706297 8.280168 37 H 6.979119 9.173027 4.068951 5.637105 8.202483 38 H 8.164562 10.402087 5.836387 3.487595 9.234475 39 H 6.665147 8.738504 4.893301 3.488200 7.544580 40 H 5.159731 7.246106 2.520745 5.647900 6.256270 41 H 4.110462 4.391614 4.985140 10.808852 4.448992 42 H 7.003778 6.004672 8.298731 14.987750 6.940115 43 H 6.625952 5.928638 7.431459 14.701742 6.849237 44 H 3.264235 3.971110 4.035022 10.905844 4.128825 45 H 2.521487 4.196608 2.733590 9.136741 3.756163 46 H 5.583318 6.871470 2.968456 9.613150 6.584640 47 H 6.623793 7.853583 3.464616 10.531495 7.699780 48 H 6.029633 6.830787 4.169486 11.308919 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827242 3.914049 2.551043 1.534591 0.000000 16 C 5.435063 2.956865 2.518799 1.506664 2.483359 17 C 7.216316 4.762599 4.810646 3.914175 4.677907 18 C 6.680889 4.355689 4.268615 3.669748 4.344316 19 C 10.414599 8.933209 8.936890 8.922546 9.254970 20 C 7.408155 5.334064 5.287150 4.936563 5.475510 21 C 8.397251 6.366979 6.524169 6.143347 6.765289 22 C 9.284143 7.446852 7.594032 7.342824 7.879641 23 C 9.285295 7.636631 7.628372 7.536965 7.918455 24 C 8.402651 6.804447 6.607817 6.600002 6.859510 25 C 7.418221 5.607326 5.350838 5.237092 5.548855 26 C 3.205119 2.506567 1.523982 2.531170 3.006491 27 C 3.592857 3.568772 2.536965 3.623759 3.675420 28 C 4.221184 4.698788 3.806975 4.768890 4.683814 29 C 4.521319 5.054416 4.348111 5.121329 5.137436 30 C 4.214183 4.367913 3.843129 4.414492 4.679882 31 C 3.558529 3.090518 2.553830 3.112255 3.643526 32 H 3.132467 4.460881 5.181549 6.618727 7.568319 33 H 1.081515 2.856864 3.537729 4.810499 5.840019 34 H 4.348812 2.645256 1.931025 2.509672 3.071944 35 H 4.876919 2.762400 2.165313 1.092982 2.159902 36 H 8.138834 5.719175 5.868606 4.950109 5.679076 37 H 8.632615 6.514185 6.807156 6.304162 7.042555 38 H 10.123025 8.306532 8.554121 8.274255 8.860722 39 H 8.657600 7.268962 6.957008 7.080270 7.202198 40 H 6.864918 5.126904 4.638948 4.612784 4.771704 41 H 3.906257 3.820707 2.739666 3.875077 3.819062 42 H 5.344960 6.099435 5.431047 6.173119 6.106519 43 H 4.867310 5.044426 4.688195 5.085135 5.397075 44 H 2.736066 1.091209 2.188959 2.810569 4.234383 45 H 3.312030 1.091441 2.178590 2.765462 4.188991 46 H 6.001370 4.198218 2.769874 2.164876 1.091994 47 H 6.785705 4.710404 3.502152 2.169644 1.092016 48 H 5.788080 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715927 3.024276 2.501931 3.721214 1.401046 22 C 5.973085 4.402289 3.774170 2.455047 2.421080 23 C 6.315442 5.195707 4.263967 1.438166 2.789797 24 C 5.539919 4.939356 3.765106 2.455004 2.421152 25 C 4.155711 3.758871 2.487237 3.722142 1.400446 26 C 3.861023 6.236338 5.758810 10.319607 6.777506 27 C 4.886750 7.252606 6.585456 10.596474 7.417817 28 C 6.136800 8.537815 7.935503 11.943763 8.799175 29 C 6.574815 8.974343 8.560634 12.967983 9.573812 30 C 5.854492 8.179346 7.946962 12.750316 9.092489 31 C 4.506588 6.813982 6.585662 11.490542 7.752104 32 H 6.802733 8.040515 7.144858 9.018416 7.253403 33 H 5.688137 7.593738 7.199275 11.311334 8.078065 34 H 2.489416 4.245086 3.229228 7.127250 3.829898 35 H 2.120821 4.259101 4.328714 9.803627 5.703617 36 H 3.488736 1.079879 2.209928 6.601511 2.936594 37 H 4.818101 2.734911 2.724662 4.588572 2.160815 38 H 6.861870 5.068434 4.649419 2.673550 3.405616 39 H 6.185304 5.879606 4.636445 2.673580 3.405810 40 H 3.776287 4.027386 2.685767 4.597589 2.150692 41 H 4.924948 7.180560 6.337317 9.863991 6.984301 42 H 7.639954 10.041086 9.638747 13.993072 10.647228 43 H 6.488291 8.720020 8.631024 13.624677 9.850623 44 H 3.343005 5.069781 4.941473 9.816804 6.063074 45 H 2.571650 3.923368 3.505800 8.053005 4.429458 46 H 2.756881 4.791182 4.174130 8.553969 5.068655 47 H 2.695083 4.494715 4.395868 9.426995 5.581268 48 H 3.437676 5.711736 5.399186 10.229368 6.521025 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038242 9.086641 9.048535 7.955414 6.740457 27 C 8.739133 9.657201 9.422706 8.216055 7.123676 28 C 10.121041 11.043091 10.790937 9.565945 8.494039 29 C 10.854811 11.875935 11.752517 10.585831 9.433792 30 C 10.305434 11.423942 11.461817 10.391283 9.153607 31 C 8.942471 10.082127 10.175665 9.154085 7.887114 32 H 8.053383 8.508852 8.218314 7.430743 6.913885 33 H 9.089870 10.064463 10.129211 9.234689 8.168118 34 H 5.155115 6.041654 5.872940 4.756762 3.573871 35 H 6.798184 8.069731 8.394604 7.545763 6.169698 36 H 2.924862 4.245396 5.261177 5.279971 4.283651 37 H 1.084666 2.135836 3.386942 3.876050 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326865 9.130268 8.762101 7.500372 6.509246 42 H 11.934113 12.945639 12.796104 11.610047 10.478234 43 H 11.013392 12.183953 12.307534 11.286133 10.016440 44 H 7.009639 8.170401 8.489793 7.732927 6.498087 45 H 5.364751 6.456080 6.741613 6.029173 4.846690 46 H 6.425449 7.411128 7.280433 6.125360 4.893955 47 H 6.780627 7.934297 8.075997 7.110822 5.798558 48 H 7.825710 8.926563 8.915988 7.805420 6.523585 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463563 6.245197 7.015558 7.070528 33 H 3.044794 3.539001 3.907029 3.884089 3.429574 34 H 3.199750 3.616810 5.002703 5.884062 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065969 36 H 7.287394 8.326596 9.605360 10.008508 9.167039 37 H 8.326564 9.166247 10.530210 11.147888 10.474793 38 H 10.060564 10.676136 12.062258 12.863706 12.365100 39 H 8.192041 8.270456 9.572220 10.686535 10.632268 40 H 5.930992 6.198404 7.549238 8.540934 8.353830 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746462 3.990452 4.917536 4.969175 4.034980 45 H 3.457247 4.471191 5.688343 6.113775 5.417533 46 H 3.347470 3.694246 4.800363 5.516664 5.290028 47 H 4.007624 4.731022 5.656754 5.990223 5.435537 48 H 2.667859 3.178201 3.938769 4.281103 3.911043 31 32 33 34 35 31 C 0.000000 32 H 6.376475 0.000000 33 H 2.972037 4.165193 0.000000 34 H 4.434412 4.966266 4.925162 0.000000 35 H 2.796649 7.125228 4.720389 3.515222 0.000000 36 H 7.805769 8.861691 8.518204 5.285770 5.201915 37 H 9.093268 8.518360 9.254948 5.684137 6.805426 38 H 11.009678 9.277370 10.904749 7.065690 8.938825 39 H 9.467730 7.466123 9.520597 5.037332 8.088532 40 H 7.143623 6.519830 7.581217 2.783131 5.628338 41 H 3.371841 5.124935 4.127954 3.185736 4.516324 42 H 3.388286 7.773976 4.646103 6.937073 6.028473 43 H 2.134547 7.863803 3.942489 6.556776 4.534103 44 H 2.799657 5.165072 2.694387 3.631108 2.580065 45 H 4.099119 4.604426 3.798659 2.526051 3.094563 46 H 4.288512 7.319731 6.177149 2.624166 3.062930 47 H 4.442088 8.545827 6.759371 3.894086 2.514814 48 H 3.111739 7.776602 5.647110 3.725576 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304731 0.000000 38 H 4.709152 2.464197 0.000000 39 H 6.294382 4.960129 4.302276 0.000000 40 H 4.753659 4.298181 4.959722 2.479204 0.000000 41 H 8.257334 8.866658 10.172187 7.450048 5.536448 42 H 11.070718 12.230973 13.937750 11.671748 9.566050 43 H 9.655822 11.097044 13.091892 11.581374 9.260970 44 H 5.955829 7.009099 8.972997 8.261342 6.070409 45 H 4.829114 5.474558 7.277523 6.600942 4.538257 46 H 5.804367 6.861065 8.438342 6.353505 4.009336 47 H 5.388471 6.968909 8.867586 7.527600 5.133096 48 H 6.710683 8.105477 9.918269 8.070945 5.680761 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966484 4.506675 0.000000 45 H 4.552402 7.169194 6.066689 1.778073 0.000000 46 H 3.522734 6.479677 6.126823 4.755439 4.377617 47 H 4.896005 6.910713 6.020187 4.915420 4.848547 48 H 3.518282 5.183657 4.622082 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358989 0.0722501 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934336952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000084 -0.000015 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. B after Tr= -0.000041 -0.000007 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 3.11D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2359 99. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000207 -0.000002813 -0.000001181 2 9 -0.000000980 -0.000001342 -0.000000295 3 9 0.000001085 0.000002911 0.000000898 4 8 0.000000507 0.000000892 0.000000240 5 7 -0.000002084 0.000000849 0.000000759 6 7 -0.000001904 0.000001324 0.000001376 7 7 -0.000003064 0.000002119 0.000001797 8 7 0.000000494 -0.000001082 -0.000000850 9 7 0.000001300 0.000001152 0.000000164 10 6 -0.000002652 0.000002351 0.000001582 11 6 -0.000002387 0.000001243 0.000001057 12 6 -0.000001509 -0.000000376 0.000000249 13 6 -0.000000203 -0.000000044 -0.000000025 14 6 0.000000502 -0.000001150 -0.000000553 15 6 0.000001806 -0.000000823 -0.000000884 16 6 0.000000440 -0.000001530 -0.000000776 17 6 0.000000087 -0.000002466 -0.000001102 18 6 0.000000389 -0.000001541 -0.000000598 19 6 0.000000827 0.000001017 -0.000000277 20 6 0.000000670 -0.000000900 -0.000000629 21 6 0.000000202 -0.000001486 -0.000000449 22 6 0.000000564 -0.000000974 -0.000000555 23 6 0.000001098 0.000000098 -0.000000112 24 6 0.000001330 0.000000672 0.000000213 25 6 0.000001373 0.000000155 -0.000000297 26 6 0.000000020 0.000000393 0.000000133 27 6 0.000000497 0.000001509 0.000000509 28 6 0.000000496 0.000001856 0.000000660 29 6 0.000000119 0.000001174 0.000000414 30 6 -0.000000475 0.000000085 0.000000198 31 6 -0.000000479 -0.000000283 0.000000054 32 1 -0.000002841 0.000002942 0.000002024 33 1 -0.000002554 0.000000789 0.000001093 34 1 0.000000501 0.000000528 0.000000093 35 1 0.000000151 -0.000001767 -0.000000743 36 1 0.000000028 -0.000003243 -0.000001345 37 1 -0.000000291 -0.000002259 -0.000000859 38 1 0.000000014 -0.000001272 -0.000000586 39 1 0.000001786 0.000001571 0.000000101 40 1 0.000001532 0.000000575 -0.000000225 41 1 0.000000865 0.000002057 0.000000595 42 1 0.000000116 0.000001507 0.000000582 43 1 -0.000000835 -0.000000474 0.000000027 44 1 -0.000001867 -0.000000905 0.000000175 45 1 -0.000001449 -0.000000568 0.000000200 46 1 0.000002289 -0.000000205 -0.000000716 47 1 0.000002326 -0.000001622 -0.000001329 48 1 0.000001954 -0.000000642 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003243 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000108 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 75 134 DE= -6.41D-11 DEPred=-9.12D-11 R= 7.03D-01 Trust test= 7.03D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00181 0.00235 0.00351 0.00413 0.00537 Eigenvalues --- 0.00711 0.01008 0.01146 0.01342 0.01635 Eigenvalues --- 0.01740 0.01824 0.01915 0.02089 0.02101 Eigenvalues --- 0.02149 0.02154 0.02174 0.02187 0.02202 Eigenvalues --- 0.02202 0.02213 0.02229 0.02234 0.02253 Eigenvalues --- 0.02261 0.02269 0.02279 0.02329 0.02422 Eigenvalues --- 0.02497 0.02951 0.03154 0.03806 0.04505 Eigenvalues --- 0.04701 0.04868 0.05164 0.05427 0.05568 Eigenvalues --- 0.05669 0.05844 0.06553 0.06948 0.07193 Eigenvalues --- 0.07659 0.07995 0.08814 0.09372 0.12803 Eigenvalues --- 0.14216 0.14902 0.15512 0.15942 0.15976 Eigenvalues --- 0.15983 0.15996 0.16000 0.16004 0.16010 Eigenvalues --- 0.16014 0.16037 0.16213 0.17411 0.17830 Eigenvalues --- 0.18973 0.20111 0.21767 0.21972 0.22112 Eigenvalues --- 0.22867 0.22937 0.23105 0.23317 0.23912 Eigenvalues --- 0.24336 0.24513 0.24635 0.24849 0.25019 Eigenvalues --- 0.25063 0.25316 0.25605 0.25792 0.27568 Eigenvalues --- 0.27768 0.29370 0.30333 0.31009 0.31204 Eigenvalues --- 0.33453 0.33937 0.34256 0.34568 0.34609 Eigenvalues --- 0.34666 0.34850 0.35018 0.35383 0.35477 Eigenvalues --- 0.35495 0.35521 0.35548 0.35584 0.35614 Eigenvalues --- 0.35828 0.35978 0.36156 0.36534 0.37390 Eigenvalues --- 0.38699 0.39819 0.40366 0.42542 0.42665 Eigenvalues --- 0.43376 0.43617 0.45691 0.45860 0.46021 Eigenvalues --- 0.46728 0.46985 0.47170 0.47515 0.48085 Eigenvalues --- 0.48483 0.49880 0.50179 0.51192 0.52388 Eigenvalues --- 0.53071 0.53705 0.54393 0.56373 0.60104 Eigenvalues --- 0.64564 0.67913 1.30033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.56028374D-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: 0.45744 0.54256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21345 0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 0.00000 2.13704 A41 2.15803 -0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07962 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.156190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947447 6.664909 2 9 0 -2.011506 10.803144 2.889741 3 9 0 2.350429 9.529473 -0.057391 4 8 0 1.107020 8.410672 4.442211 5 7 0 1.134174 11.170686 5.057511 6 7 0 2.182718 10.901405 5.860923 7 7 0 2.701756 12.555584 4.412720 8 7 0 -0.483067 7.355948 6.490665 9 7 0 3.712702 4.225030 12.039373 10 6 0 3.095494 11.756010 5.439328 11 6 0 1.462229 12.152969 4.199071 12 6 0 -0.086748 10.392937 5.137924 13 6 0 -0.044997 9.172807 4.182695 14 6 0 -1.330250 8.307953 4.366111 15 6 0 -1.303584 7.079376 3.446950 16 6 0 -1.463255 7.860829 5.798739 17 6 0 -2.194712 7.255920 8.035810 18 6 0 -0.876005 7.013140 7.769663 19 6 0 2.938092 4.698316 11.320503 20 6 0 0.107473 6.424448 8.696815 21 6 0 -0.142991 6.372033 10.074295 22 6 0 0.779608 5.803848 10.938404 23 6 0 1.975774 5.285785 10.427673 24 6 0 2.242408 5.340247 9.055334 25 6 0 1.310176 5.907522 8.199278 26 6 0 0.061076 9.664470 2.744107 27 6 0 1.175288 9.353175 1.965813 28 6 0 1.265836 9.842501 0.671814 29 6 0 0.286639 10.641028 0.103429 30 6 0 -0.829850 10.957628 0.870889 31 6 0 -0.920231 10.467509 2.162854 32 1 0 4.075916 11.808778 5.890970 33 1 0 0.774582 12.537117 3.457959 34 1 0 0.973773 7.975254 5.303781 35 1 0 -2.195504 8.928246 4.118764 36 1 0 -2.751228 7.051404 8.938362 37 1 0 -1.057085 6.792592 10.479341 38 1 0 0.584406 5.766404 12.004039 39 1 0 3.171400 4.937487 8.667883 40 1 0 1.505814 5.947197 7.134013 41 1 0 1.965602 8.736364 2.373611 42 1 0 0.400004 11.002661 -0.911407 43 1 0 -1.629124 11.578443 0.483692 44 1 0 -0.935014 11.038166 4.903700 45 1 0 -0.171305 10.052907 6.171595 46 1 0 -0.415654 6.478941 3.655538 47 1 0 -2.191450 6.465193 3.611180 48 1 0 -1.283126 7.386015 2.398779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828288 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660532 4.226026 4.800438 0.000000 5 N 5.455306 3.837919 5.507730 2.827898 0.000000 6 N 5.987599 5.140923 6.077563 3.061637 1.348119 7 N 7.641825 5.254080 5.409498 4.441210 2.188838 8 N 2.555509 5.214014 7.458548 2.799461 4.384246 9 N 9.343828 12.639379 13.278727 9.056823 10.180242 10 C 7.260395 5.787038 5.977166 4.017407 2.082106 11 C 6.584072 3.950090 5.078298 3.766972 1.345147 12 C 4.072506 2.987858 5.803164 2.416294 1.449831 13 C 4.022191 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882761 2.440620 3.840137 15 C 3.723262 3.831199 5.624518 2.928123 5.027463 16 C 1.734123 4.173735 7.184903 2.957839 4.272143 17 C 1.716959 6.252871 9.556530 5.014862 5.939456 18 C 2.539534 6.282288 8.832021 4.117939 5.355537 19 C 8.188716 11.525849 12.375051 8.027784 9.185355 20 C 3.984517 7.575300 9.555530 4.800608 6.068395 21 C 4.696666 8.645456 10.901268 6.118737 7.058777 22 C 6.071687 9.877462 11.715599 7.007371 7.969540 23 C 6.755366 10.156775 11.317500 6.807746 8.011179 24 C 6.293535 9.271115 10.030106 5.656635 7.155752 25 C 4.977567 7.949332 9.075970 4.519135 6.132093 26 C 5.240829 2.369259 3.620463 2.355752 2.961767 27 C 6.417440 3.621010 2.346358 2.650569 3.586591 28 C 7.575752 4.072224 1.343901 4.036242 4.584294 29 C 7.801857 3.615424 2.349607 4.946973 5.053888 30 C 6.868949 2.344342 3.607701 4.795079 4.629318 31 C 5.549089 1.353477 4.062834 3.679102 3.618574 32 H 8.065737 6.861151 6.599663 4.739238 3.123406 33 H 6.731983 3.330439 4.887424 4.255210 2.134246 34 H 4.165590 4.768275 5.749170 0.974499 3.208919 35 H 2.834426 2.249355 6.202198 3.358447 4.122686 36 H 2.452827 7.156016 10.634440 6.078574 6.864826 37 H 4.417731 8.636983 11.407208 6.614263 7.305173 38 H 6.771102 10.732099 12.757650 8.027860 8.818320 39 H 7.120634 9.729100 9.893975 5.846450 7.485842 40 H 4.918530 7.346129 8.078513 3.670633 5.633366 41 H 6.582506 4.511691 2.585901 2.263259 3.717595 42 H 8.834315 4.505986 2.589167 5.989950 6.016247 43 H 7.291843 2.556634 4.508647 5.761175 5.359283 44 H 4.094801 2.295670 6.138625 3.359554 2.079124 45 H 3.531324 3.836634 6.740430 2.705886 2.048142 46 H 4.207390 4.672465 5.544619 2.582436 5.136144 47 H 3.481052 4.401213 6.593701 3.918597 5.940818 48 H 4.619227 3.528222 4.881589 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480317 6.441829 0.000000 9 N 9.224320 11.339576 7.628583 0.000000 10 C 1.319565 1.359512 5.768184 10.032806 0.000000 11 C 2.201651 1.320671 5.661006 11.374848 2.088868 12 C 2.435517 3.602599 3.348175 10.005443 3.474979 13 C 3.281343 4.363570 2.969782 10.016396 4.256142 14 C 4.615343 5.856757 2.477451 10.048909 5.712101 15 C 5.708719 6.853052 3.164481 10.350852 6.722527 16 C 4.747851 6.427215 1.301705 8.885667 6.006980 17 C 6.097670 8.073947 2.308075 7.753215 7.414769 18 C 5.302611 7.401901 1.381215 6.860045 6.610453 19 C 8.297947 10.464702 6.488041 1.157927 9.188255 20 C 5.691403 7.916729 2.466481 5.385890 6.925680 21 C 6.608830 8.853379 3.731775 4.830892 7.807554 22 C 7.330390 9.584631 4.877063 3.508253 8.428012 23 C 7.241079 9.463440 5.082471 2.596092 8.246282 24 C 6.413603 8.592203 4.250740 3.508555 7.413856 25 C 5.582840 7.776326 2.869323 4.832105 6.708912 26 C 3.968112 4.256289 4.434192 11.372064 4.565791 27 C 4.310894 4.309626 5.216640 11.585031 4.639625 28 C 5.374830 4.839117 6.565107 12.913734 5.453289 29 C 6.067260 5.297953 7.223640 13.977471 6.132265 30 C 5.829164 5.250740 6.683878 13.809333 6.075885 31 C 4.846882 4.747709 5.348165 12.568939 5.340559 32 H 2.099626 2.152036 6.400910 9.769750 1.080737 33 H 3.229959 2.150793 6.133799 12.303007 3.150014 34 H 3.214703 4.975876 1.978538 8.181326 4.337533 35 H 5.108552 6.101405 3.321216 10.943636 6.142866 36 H 6.974020 8.972874 3.350899 7.706300 8.280140 37 H 6.979144 9.173050 4.068956 5.637104 8.202509 38 H 8.164602 10.402128 5.836390 3.487594 9.234521 39 H 6.665196 8.738557 4.893298 3.488201 7.544639 40 H 5.159761 7.246137 2.520739 5.647900 6.256305 41 H 4.110460 4.391620 4.985143 10.808859 4.448993 42 H 7.003768 6.004661 8.298734 14.987760 6.940104 43 H 6.625944 5.928625 7.431463 14.701754 6.849225 44 H 3.264235 3.971110 4.035027 10.905866 4.128825 45 H 2.521485 4.196607 2.733603 9.136765 3.756162 46 H 5.583319 6.871475 2.968440 9.613123 6.584644 47 H 6.623795 7.853585 3.464600 10.531466 7.699783 48 H 6.029633 6.830789 4.169476 11.308898 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956859 2.518798 1.506663 2.483360 17 C 7.216292 4.762576 4.810637 3.914175 4.677917 18 C 6.680892 4.355687 4.268615 3.669748 4.344313 19 C 10.414645 8.933233 8.936900 8.922544 9.254950 20 C 7.408173 5.334073 5.287155 4.936562 5.475499 21 C 8.397274 6.366992 6.524177 6.143349 6.765280 22 C 9.284176 7.446870 7.594041 7.342825 7.879628 23 C 9.285334 7.636651 7.628381 7.536964 7.918437 24 C 8.402687 6.804465 6.607825 6.599998 6.859489 25 C 7.418247 5.607337 5.350843 5.237088 5.548838 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592858 3.568772 2.536965 3.623760 3.675423 28 C 4.221182 4.698788 3.806975 4.768891 4.683819 29 C 4.521312 5.054415 4.348111 5.121330 5.137442 30 C 4.214174 4.367913 3.843129 4.414493 4.679888 31 C 3.558521 3.090518 2.553830 3.112256 3.643530 32 H 3.132467 4.460881 5.181551 6.618731 7.568323 33 H 1.081515 2.856865 3.537730 4.810497 5.840020 34 H 4.348825 2.645261 1.931025 2.509668 3.071933 35 H 4.876915 2.762401 2.165313 1.092981 2.159902 36 H 8.138800 5.719145 5.868595 4.950109 5.679090 37 H 8.632634 6.514197 6.807165 6.304167 7.042551 38 H 10.123059 8.306552 8.554131 8.274258 8.860710 39 H 8.657640 7.268980 6.957015 7.080264 7.202174 40 H 6.864940 5.126912 4.638949 4.612777 4.771685 41 H 3.906262 3.820707 2.739667 3.875078 3.819063 42 H 5.344953 6.099434 5.431046 6.173121 6.106526 43 H 4.867298 5.044426 4.688195 5.085136 5.397081 44 H 2.736067 1.091209 2.188960 2.810565 4.234381 45 H 3.312030 1.091441 2.178589 2.765463 4.188989 46 H 6.001373 4.198216 2.769873 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539918 4.939359 3.765106 2.455004 2.421152 25 C 4.155709 3.758874 2.487237 3.722141 1.400446 26 C 3.861022 6.236331 5.758810 10.319616 6.777509 27 C 4.886750 7.252602 6.585457 10.596481 7.417820 28 C 6.136801 8.537812 7.935504 11.943771 8.799178 29 C 6.574815 8.974337 8.560635 12.967991 9.573815 30 C 5.854491 8.179339 7.946961 12.750325 9.092492 31 C 4.506586 6.813973 6.585661 11.490552 7.752107 32 H 6.802737 8.040499 7.144870 9.018489 7.253435 33 H 5.688131 7.593712 7.199274 11.311373 8.078079 34 H 2.489414 4.245082 3.229228 7.127258 3.829902 35 H 2.120821 4.259099 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818105 2.734906 2.724663 4.588571 2.160816 38 H 6.861872 5.068432 4.649419 2.673550 3.405616 39 H 6.185301 5.879609 4.636445 2.673580 3.405810 40 H 3.776284 4.027392 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337319 9.863997 6.984304 42 H 7.639954 10.041081 9.638748 13.993080 10.647232 43 H 6.488289 8.720011 8.631023 13.624687 9.850626 44 H 3.342993 5.069748 4.941464 9.816823 6.063077 45 H 2.571646 3.923342 3.505797 8.053027 4.429466 46 H 2.756882 4.791193 4.174125 8.553942 5.068640 47 H 2.695085 4.494732 4.395864 9.426967 5.581254 48 H 3.437677 5.711745 5.399183 10.229348 6.521015 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038249 9.086650 9.048544 7.955420 6.740460 27 C 8.739139 9.657208 9.422712 8.216060 7.123679 28 C 10.121047 11.043098 10.790943 9.565949 8.494041 29 C 10.854818 11.875943 11.752524 10.585836 9.433795 30 C 10.305442 11.423951 11.461825 10.391288 9.153609 31 C 8.942479 10.082136 10.175674 9.154091 7.887117 32 H 8.053420 8.508902 8.218376 7.430804 6.913930 33 H 9.089890 10.064491 10.129244 9.234720 8.168139 34 H 5.155122 6.041662 5.872947 4.756768 3.573875 35 H 6.798190 8.069736 8.394606 7.545762 6.169697 36 H 2.924858 4.245394 5.261180 5.279977 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130274 8.762106 7.500377 6.509249 42 H 11.934119 12.945647 12.796111 11.610052 10.478236 43 H 11.013400 12.183963 12.307543 11.286138 10.016442 44 H 7.009647 8.170414 8.489809 7.732940 6.498094 45 H 5.364765 6.456099 6.741632 6.029190 4.846700 46 H 6.425436 7.411110 7.280410 6.125334 4.893933 47 H 6.780614 7.934278 8.075972 7.110795 5.798536 48 H 7.825702 8.926551 8.915970 7.805401 6.523568 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533511 5.463560 6.245189 7.015547 7.070517 33 H 3.044794 3.539004 3.907031 3.884085 3.429565 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969729 5.021710 4.065968 36 H 7.287384 8.326591 9.605355 10.008501 9.167027 37 H 8.326573 9.166255 10.530218 11.147897 10.474803 38 H 10.060574 10.676144 12.062266 12.863715 12.365111 39 H 8.192046 8.270460 9.572223 10.686539 10.632272 40 H 5.930992 6.198405 7.549238 8.540934 8.353829 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969180 4.034985 45 H 3.457247 4.471189 5.688341 6.113774 5.417534 46 H 3.347474 3.694251 4.800370 5.516672 5.290034 47 H 4.007627 4.731025 5.656758 5.990229 5.435543 48 H 2.667862 3.178203 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376468 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966286 4.925173 0.000000 35 H 2.796648 7.125229 4.720384 3.515221 0.000000 36 H 7.805757 8.861665 8.518168 5.285765 5.201912 37 H 9.093278 8.518390 9.254964 5.684144 6.805436 38 H 11.009689 9.277421 10.904779 7.065698 8.938832 39 H 9.467734 7.466193 9.520631 5.037338 8.088529 40 H 7.143622 6.519871 7.581234 2.783133 5.628333 41 H 3.371841 5.124936 4.127961 3.185735 4.516324 42 H 3.388286 7.773963 4.646098 6.937072 6.028472 43 H 2.134547 7.863791 3.942477 6.556776 4.534102 44 H 2.799662 5.165072 2.694389 3.631111 2.580063 45 H 4.099120 4.604424 3.798660 2.526053 3.094569 46 H 4.288517 7.319736 6.177151 2.624151 3.062930 47 H 4.442092 8.545831 6.759370 3.894075 2.514814 48 H 3.111745 7.776604 5.647112 3.725565 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304718 0.000000 38 H 4.709147 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753668 4.298181 4.959722 2.479203 0.000000 41 H 8.257332 8.866664 10.172193 7.450052 5.536450 42 H 11.070711 12.230982 13.937760 11.671751 9.566050 43 H 9.655809 11.097054 13.091904 11.581378 9.260969 44 H 5.955788 7.009107 8.973012 8.261356 6.070412 45 H 4.829081 5.474572 7.277542 6.600958 4.538263 46 H 5.804383 6.861057 8.438324 6.353475 4.009312 47 H 5.388494 6.968903 8.867569 7.527569 5.133072 48 H 6.710695 8.105475 9.918258 8.070920 5.680741 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966490 4.506679 0.000000 45 H 4.552399 7.169194 6.066691 1.778073 0.000000 46 H 3.522737 6.479686 6.126830 4.755437 4.377612 47 H 4.896006 6.910720 6.020193 4.915417 4.848546 48 H 3.518282 5.183665 4.622091 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722499 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932800486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000040 0.000009 -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 4.44D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3134 816. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000068 -0.000002983 -0.000001255 2 9 -0.000001014 -0.000001308 -0.000000266 3 9 0.000001011 0.000002901 0.000000924 4 8 0.000000376 0.000000878 0.000000248 5 7 -0.000001991 0.000000614 0.000000839 6 7 -0.000002141 0.000001500 0.000001130 7 7 -0.000002874 0.000002119 0.000001665 8 7 0.000000698 -0.000000918 -0.000000475 9 7 0.000001283 0.000001236 0.000000127 10 6 -0.000002587 0.000002245 0.000001678 11 6 -0.000002580 0.000001275 0.000001315 12 6 -0.000001328 -0.000000240 0.000000298 13 6 -0.000000018 -0.000000022 0.000000024 14 6 0.000000538 -0.000001107 -0.000000613 15 6 0.000001879 -0.000000914 -0.000000886 16 6 0.000000323 -0.000001489 -0.000000751 17 6 0.000000172 -0.000002653 -0.000001149 18 6 0.000000456 -0.000001508 -0.000000819 19 6 0.000001197 0.000000756 0.000000089 20 6 0.000000598 -0.000000935 -0.000000482 21 6 0.000000205 -0.000001418 -0.000000720 22 6 0.000000365 -0.000000907 -0.000000467 23 6 0.000000905 0.000000216 -0.000000196 24 6 0.000001401 0.000000742 -0.000000158 25 6 0.000001168 0.000000161 -0.000000262 26 6 -0.000000020 0.000000413 0.000000190 27 6 0.000000485 0.000001491 0.000000461 28 6 0.000000566 0.000001839 0.000000576 29 6 0.000000040 0.000001188 0.000000517 30 6 -0.000000442 0.000000095 0.000000130 31 6 -0.000000439 -0.000000275 0.000000012 32 1 -0.000002808 0.000002936 0.000002001 33 1 -0.000002603 0.000000800 0.000001061 34 1 0.000000493 0.000000571 0.000000098 35 1 0.000000115 -0.000001755 -0.000000762 36 1 0.000000052 -0.000003310 -0.000001362 37 1 -0.000000285 -0.000002268 -0.000000875 38 1 0.000000044 -0.000001309 -0.000000545 39 1 0.000001847 0.000001584 0.000000146 40 1 0.000001522 0.000000590 -0.000000196 41 1 0.000000868 0.000002026 0.000000599 42 1 0.000000129 0.000001506 0.000000582 43 1 -0.000000802 -0.000000460 0.000000037 44 1 -0.000001837 -0.000000903 0.000000119 45 1 -0.000001505 -0.000000568 0.000000194 46 1 0.000002244 -0.000000196 -0.000000719 47 1 0.000002275 -0.000001630 -0.000001314 48 1 0.000001952 -0.000000602 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001251 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 0.000000028 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 75 107 135 DE= -1.82D-12 DEPred=-5.16D-11 R= 3.53D-02 Trust test= 3.53D-02 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00206 0.00247 0.00379 0.00514 0.00544 Eigenvalues --- 0.00711 0.01010 0.01101 0.01343 0.01635 Eigenvalues --- 0.01701 0.01817 0.01894 0.02075 0.02099 Eigenvalues --- 0.02145 0.02151 0.02168 0.02186 0.02202 Eigenvalues --- 0.02205 0.02212 0.02230 0.02235 0.02249 Eigenvalues --- 0.02258 0.02269 0.02277 0.02331 0.02431 Eigenvalues --- 0.02498 0.02866 0.03100 0.03807 0.04483 Eigenvalues --- 0.04619 0.04880 0.05196 0.05377 0.05562 Eigenvalues --- 0.05663 0.05855 0.06534 0.06913 0.07062 Eigenvalues --- 0.07530 0.07780 0.08808 0.09320 0.12756 Eigenvalues --- 0.14270 0.14894 0.15505 0.15936 0.15976 Eigenvalues --- 0.15979 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16012 0.16037 0.16216 0.17259 0.17831 Eigenvalues --- 0.19061 0.20261 0.21742 0.21972 0.22026 Eigenvalues --- 0.22847 0.22943 0.23138 0.23428 0.23911 Eigenvalues --- 0.24350 0.24512 0.24608 0.24807 0.25008 Eigenvalues --- 0.25046 0.25312 0.25607 0.25795 0.27551 Eigenvalues --- 0.27811 0.29372 0.30259 0.31020 0.31129 Eigenvalues --- 0.33444 0.33894 0.34263 0.34568 0.34604 Eigenvalues --- 0.34635 0.34883 0.35016 0.35378 0.35479 Eigenvalues --- 0.35500 0.35517 0.35545 0.35572 0.35602 Eigenvalues --- 0.35829 0.35979 0.36156 0.36511 0.37403 Eigenvalues --- 0.38661 0.39824 0.40295 0.42543 0.42662 Eigenvalues --- 0.43223 0.43591 0.45679 0.45855 0.45983 Eigenvalues --- 0.46744 0.46980 0.47137 0.47466 0.48083 Eigenvalues --- 0.48424 0.49696 0.50074 0.50949 0.52351 Eigenvalues --- 0.53105 0.53721 0.54398 0.56374 0.60103 Eigenvalues --- 0.64583 0.67878 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.21520475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90775 0.09225 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 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 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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=-1.958924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.947444 6.664909 2 9 0 -2.011506 10.803145 2.889740 3 9 0 2.350429 9.529468 -0.057391 4 8 0 1.107019 8.410673 4.442213 5 7 0 1.134176 11.170687 5.057510 6 7 0 2.182719 10.901407 5.860922 7 7 0 2.701760 12.555583 4.412717 8 7 0 -0.483066 7.355953 6.490667 9 7 0 3.712702 4.225026 12.039371 10 6 0 3.095497 11.756010 5.439327 11 6 0 1.462232 12.152970 4.199069 12 6 0 -0.086747 10.392941 5.137924 13 6 0 -0.044997 9.172809 4.182696 14 6 0 -1.330250 8.307957 4.366113 15 6 0 -1.303586 7.079379 3.446953 16 6 0 -1.463255 7.860832 5.798741 17 6 0 -2.194713 7.255916 8.035810 18 6 0 -0.876005 7.013140 7.769664 19 6 0 2.938092 4.698313 11.320502 20 6 0 0.107473 6.424448 8.696816 21 6 0 -0.142994 6.372025 10.074295 22 6 0 0.779604 5.803838 10.938403 23 6 0 1.975774 5.285784 10.427673 24 6 0 2.242412 5.340255 9.055335 25 6 0 1.310180 5.907530 8.199279 26 6 0 0.061076 9.664471 2.744107 27 6 0 1.175288 9.353174 1.965814 28 6 0 1.265836 9.842498 0.671814 29 6 0 0.286638 10.641024 0.103427 30 6 0 -0.829850 10.957625 0.870888 31 6 0 -0.920231 10.467508 2.162853 32 1 0 4.075919 11.808778 5.890969 33 1 0 0.774585 12.537117 3.457957 34 1 0 0.973772 7.975258 5.303784 35 1 0 -2.195504 8.928250 4.118767 36 1 0 -2.751230 7.051398 8.938361 37 1 0 -1.057091 6.792577 10.479340 38 1 0 0.584399 5.766387 12.004038 39 1 0 3.171407 4.937502 8.667885 40 1 0 1.505821 5.947213 7.134015 41 1 0 1.965602 8.736364 2.373612 42 1 0 0.400003 11.002654 -0.911409 43 1 0 -1.629125 11.578439 0.483689 44 1 0 -0.935012 11.038171 4.903697 45 1 0 -0.171305 10.052912 6.171594 46 1 0 -0.415658 6.478942 3.655540 47 1 0 -2.191453 6.465197 3.611183 48 1 0 -1.283128 7.386018 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828292 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660532 4.226026 4.800438 0.000000 5 N 5.455312 3.837920 5.507730 2.827898 0.000000 6 N 5.987604 5.140925 6.077563 3.061637 1.348119 7 N 7.641831 5.254082 5.409498 4.441210 2.188838 8 N 2.555509 5.214014 7.458548 2.799460 4.384246 9 N 9.343828 12.639381 13.278725 9.056823 10.180245 10 C 7.260401 5.787039 5.977167 4.017407 2.082106 11 C 6.584078 3.950092 5.078298 3.766972 1.345147 12 C 4.072512 2.987858 5.803164 2.416294 1.449831 13 C 4.022193 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723259 3.831197 5.624517 2.928124 5.027463 16 C 1.734123 4.173736 7.184902 2.957838 4.272144 17 C 1.716959 6.252874 9.556529 5.014862 5.939462 18 C 2.539534 6.282289 8.832020 4.117939 5.355540 19 C 8.188716 11.525851 12.375050 8.027784 9.185359 20 C 3.984517 7.575302 9.555529 4.800608 6.068398 21 C 4.696665 8.645461 10.901269 6.118740 7.058786 22 C 6.071687 9.877467 11.715601 7.007373 7.969548 23 C 6.755366 10.156777 11.317499 6.807746 8.011181 24 C 6.293535 9.271114 10.030102 5.656632 7.155748 25 C 4.977567 7.949330 9.075966 4.519131 6.132089 26 C 5.240831 2.369259 3.620463 2.355752 2.961767 27 C 6.417441 3.621010 2.346358 2.650570 3.586591 28 C 7.575753 4.072224 1.343901 4.036242 4.584294 29 C 7.801859 3.615423 2.349607 4.946973 5.053890 30 C 6.868951 2.344342 3.607701 4.795079 4.629320 31 C 5.549091 1.353477 4.062834 3.679102 3.618575 32 H 8.065742 6.861153 6.599663 4.739237 3.123406 33 H 6.731990 3.330441 4.887423 4.255210 2.134246 34 H 4.165590 4.768275 5.749170 0.974499 3.208918 35 H 2.834426 2.249354 6.202199 3.358447 4.122686 36 H 2.452827 7.156020 10.634440 6.078575 6.864833 37 H 4.417731 8.636990 11.407212 6.614267 7.305186 38 H 6.771102 10.732106 12.757653 8.027863 8.818332 39 H 7.120634 9.729097 9.893968 5.846445 7.485834 40 H 4.918530 7.346124 8.078505 3.670624 5.633354 41 H 6.582507 4.511691 2.585901 2.263260 3.717594 42 H 8.834316 4.505986 2.589167 5.989950 6.016248 43 H 7.291846 2.556634 4.508647 5.761175 5.359285 44 H 4.094810 2.295670 6.138623 3.359554 2.079124 45 H 3.531330 3.836634 6.740430 2.705887 2.048142 46 H 4.207386 4.672463 5.544619 2.582438 5.136144 47 H 3.481047 4.401211 6.593700 3.918598 5.940818 48 H 4.619224 3.528219 4.881588 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480317 6.441828 0.000000 9 N 9.224323 11.339578 7.628583 0.000000 10 C 1.319565 1.359512 5.768183 10.032809 0.000000 11 C 2.201651 1.320671 5.661006 11.374851 2.088868 12 C 2.435517 3.602599 3.348176 10.005447 3.474979 13 C 3.281343 4.363570 2.969782 10.016396 4.256142 14 C 4.615343 5.856757 2.477451 10.048909 5.712101 15 C 5.708719 6.853051 3.164482 10.350852 6.722527 16 C 4.747851 6.427216 1.301705 8.885667 6.006980 17 C 6.097676 8.073953 2.308074 7.753215 7.414775 18 C 5.302614 7.401903 1.381215 6.860045 6.610455 19 C 8.297950 10.464705 6.488041 1.157927 9.188258 20 C 5.691406 7.916732 2.466481 5.385890 6.925682 21 C 6.608839 8.853389 3.731776 4.830892 7.807564 22 C 7.330399 9.584640 4.877064 3.508253 8.428022 23 C 7.241081 9.463442 5.082471 2.596093 8.246285 24 C 6.413598 8.592198 4.250740 3.508555 7.413851 25 C 5.582835 7.776320 2.869323 4.832105 6.708906 26 C 3.968112 4.256289 4.434192 11.372065 4.565792 27 C 4.310895 4.309626 5.216640 11.585030 4.639625 28 C 5.374831 4.839118 6.565106 12.913733 5.453290 29 C 6.067262 5.297955 7.223640 13.977471 6.132267 30 C 5.829166 5.250742 6.683878 13.809333 6.075887 31 C 4.846884 4.747711 5.348165 12.568940 5.340560 32 H 2.099626 2.152036 6.400909 9.769753 1.080737 33 H 3.229959 2.150793 6.133799 12.303010 3.150014 34 H 3.214701 4.975874 1.978537 8.181326 4.337531 35 H 5.108551 6.101406 3.321216 10.943637 6.142866 36 H 6.974027 8.972882 3.350899 7.706300 8.280147 37 H 6.979158 9.173065 4.068957 5.637104 8.202524 38 H 8.164615 10.402142 5.836391 3.487595 9.234535 39 H 6.665186 8.738546 4.893297 3.488200 7.544627 40 H 5.159748 7.246123 2.520737 5.647899 6.256290 41 H 4.110460 4.391618 4.985143 10.808858 4.448992 42 H 7.003771 6.004664 8.298734 14.987759 6.940107 43 H 6.625946 5.928628 7.431462 14.701755 6.849228 44 H 3.264235 3.971109 4.035029 10.905871 4.128824 45 H 2.521486 4.196608 2.733605 9.136770 3.756162 46 H 5.583320 6.871475 2.968440 9.613122 6.584645 47 H 6.623796 7.853585 3.464601 10.531466 7.699783 48 H 6.029633 6.830788 4.169476 11.308897 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956861 2.518798 1.506663 2.483359 17 C 7.216298 4.762582 4.810639 3.914175 4.677915 18 C 6.680895 4.355690 4.268616 3.669748 4.344312 19 C 10.414647 8.933236 8.936901 8.922544 9.254949 20 C 7.408175 5.334076 5.287155 4.936562 5.475499 21 C 8.397283 6.367000 6.524181 6.143350 6.765278 22 C 9.284184 7.446878 7.594044 7.342826 7.879627 23 C 9.285337 7.636655 7.628382 7.536964 7.918437 24 C 8.402683 6.804464 6.607823 6.599998 6.859490 25 C 7.418242 5.607335 5.350840 5.237087 5.548839 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592858 3.568771 2.536965 3.623760 3.675423 28 C 4.221183 4.698788 3.806975 4.768891 4.683818 29 C 4.521315 5.054415 4.348111 5.121330 5.137440 30 C 4.214177 4.367913 3.843129 4.414492 4.679886 31 C 3.558523 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618731 7.568323 33 H 1.081515 2.856865 3.537729 4.810497 5.840019 34 H 4.348824 2.645261 1.931025 2.509669 3.071935 35 H 4.876916 2.762400 2.165313 1.092981 2.159902 36 H 8.138808 5.719152 5.868597 4.950109 5.679086 37 H 8.632648 6.514209 6.807171 6.304169 7.042549 38 H 10.123072 8.306562 8.554136 8.274259 8.860708 39 H 8.657631 7.268976 6.957011 7.080263 7.202176 40 H 6.864928 5.126905 4.638943 4.612775 4.771687 41 H 3.906261 3.820707 2.739667 3.875078 3.819064 42 H 5.344955 6.099435 5.431047 6.173120 6.106523 43 H 4.867301 5.044426 4.688195 5.085135 5.397078 44 H 2.736066 1.091209 2.188959 2.810566 4.234381 45 H 3.312030 1.091442 2.178590 2.765463 4.188990 46 H 6.001374 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788080 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722141 1.400446 26 C 3.861022 6.236332 5.758811 10.319617 6.777510 27 C 4.886750 7.252603 6.585457 10.596481 7.417820 28 C 6.136801 8.537812 7.935504 11.943770 8.799178 29 C 6.574815 8.974339 8.560635 12.967991 9.573815 30 C 5.854491 8.179340 7.946962 12.750326 9.092492 31 C 4.506586 6.813975 6.585662 11.490553 7.752108 32 H 6.802737 8.040504 7.144872 9.018492 7.253437 33 H 5.688132 7.593718 7.199277 11.311376 8.078082 34 H 2.489414 4.245081 3.229228 7.127258 3.829902 35 H 2.120821 4.259099 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818106 2.734905 2.724663 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185301 5.879609 4.636445 2.673580 3.405810 40 H 3.776283 4.027392 2.685767 4.597589 2.150692 41 H 4.924949 7.180559 6.337318 9.863996 6.984304 42 H 7.639954 10.041082 9.638748 13.993080 10.647231 43 H 6.488289 8.720013 8.631024 13.624688 9.850627 44 H 3.342996 5.069756 4.941469 9.816828 6.063082 45 H 2.571647 3.923349 3.505802 8.053033 4.429471 46 H 2.756881 4.791189 4.174123 8.553942 5.068639 47 H 2.695085 4.494727 4.395863 9.426967 5.581253 48 H 3.437676 5.711743 5.399182 10.229348 6.521014 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038252 9.086652 9.048544 7.955417 6.740457 27 C 8.739141 9.657210 9.422712 8.216056 7.123675 28 C 10.121049 11.043100 10.790942 9.565946 8.494037 29 C 10.854821 11.875946 11.752524 10.585833 9.433791 30 C 10.305445 11.423954 11.461826 10.391286 9.153606 31 C 8.942483 10.082140 10.175675 9.154089 7.887114 32 H 8.053430 8.508912 8.218379 7.430797 6.913923 33 H 9.089898 10.064499 10.129246 9.234716 8.168135 34 H 5.155123 6.041663 5.872947 4.756765 3.573871 35 H 6.798191 8.069737 8.394606 7.545761 6.169696 36 H 2.924856 4.245393 5.261179 5.279977 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326871 9.130276 8.762105 7.500373 6.509245 42 H 11.934122 12.945650 12.796111 11.610049 10.478232 43 H 11.013404 12.183967 12.307544 11.286136 10.016439 44 H 7.009657 8.170424 8.489814 7.732940 6.498093 45 H 5.364775 6.456108 6.741637 6.029190 4.846699 46 H 6.425433 7.411108 7.280409 6.125335 4.893934 47 H 6.780611 7.934276 8.075973 7.110798 5.798539 48 H 7.825701 8.926550 8.915970 7.805401 6.523568 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463560 6.245190 7.015549 7.070519 33 H 3.044794 3.539004 3.907031 3.884087 3.429568 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021711 4.065968 36 H 7.287386 8.326592 9.605356 10.008502 9.167030 37 H 8.326578 9.166259 10.530222 11.147902 10.474809 38 H 10.060579 10.676148 12.062269 12.863720 12.365116 39 H 8.192041 8.270454 9.572217 10.686533 10.632267 40 H 5.930985 6.198397 7.549231 8.540927 8.353823 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990456 4.917540 4.969179 4.034984 45 H 3.457247 4.471190 5.688342 6.113775 5.417534 46 H 3.347473 3.694251 4.800369 5.516670 5.290032 47 H 4.007626 4.731025 5.656757 5.990227 5.435539 48 H 2.667861 3.178203 3.938772 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972032 4.165192 0.000000 34 H 4.434412 4.966284 4.925172 0.000000 35 H 2.796648 7.125229 4.720384 3.515221 0.000000 36 H 7.805760 8.861672 8.518176 5.285765 5.201913 37 H 9.093284 8.518405 9.254977 5.684147 6.805437 38 H 11.009695 9.277436 10.904791 7.065700 8.938833 39 H 9.467730 7.466180 9.520623 5.037334 8.088528 40 H 7.143616 6.519856 7.581224 2.783125 5.628331 41 H 3.371841 5.124935 4.127959 3.185736 4.516325 42 H 3.388286 7.773965 4.646100 6.937072 6.028473 43 H 2.134547 7.863794 3.942481 6.556776 4.534102 44 H 2.799661 5.165072 2.694388 3.631110 2.580062 45 H 4.099120 4.604425 3.798659 2.526054 3.094568 46 H 4.288516 7.319737 6.177151 2.624154 3.062930 47 H 4.442090 8.545831 6.759370 3.894077 2.514814 48 H 3.111742 7.776604 5.647111 3.725566 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304715 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959721 2.479204 0.000000 41 H 8.257332 8.866668 10.172196 7.450046 5.536442 42 H 11.070712 12.230987 13.937764 11.671745 9.566043 43 H 9.655812 11.097060 13.091909 11.581374 9.260963 44 H 5.955797 7.009120 8.973024 8.261352 6.070407 45 H 4.829089 5.474585 7.277554 6.600956 4.538257 46 H 5.804378 6.861054 8.438321 6.353477 4.009315 47 H 5.388489 6.968898 8.867565 7.527573 5.133078 48 H 6.710692 8.105473 9.918257 8.070921 5.680742 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966488 4.506679 0.000000 45 H 4.552399 7.169194 6.066691 1.778074 0.000000 46 H 3.522738 6.479683 6.126827 4.755438 4.377614 47 H 4.896007 6.910717 6.020190 4.915417 4.848547 48 H 3.518283 5.183662 4.622087 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931105728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 4.22D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000013 -0.000002883 -0.000001195 2 9 -0.000001015 -0.000001323 -0.000000268 3 9 0.000000998 0.000002911 0.000000932 4 8 0.000000419 0.000000894 0.000000214 5 7 -0.000001990 0.000000679 0.000000980 6 7 -0.000002203 0.000001449 0.000000995 7 7 -0.000002875 0.000002289 0.000001771 8 7 0.000000607 -0.000001021 -0.000000445 9 7 0.000001296 0.000001233 0.000000192 10 6 -0.000002560 0.000002182 0.000001687 11 6 -0.000002624 0.000001046 0.000001211 12 6 -0.000001272 -0.000000110 0.000000286 13 6 -0.000000060 -0.000000064 0.000000061 14 6 0.000000541 -0.000001104 -0.000000675 15 6 0.000001835 -0.000000896 -0.000000896 16 6 0.000000448 -0.000001575 -0.000000716 17 6 0.000000218 -0.000002636 -0.000001116 18 6 0.000000492 -0.000001466 -0.000000881 19 6 0.000001077 0.000000816 -0.000000101 20 6 0.000000579 -0.000000916 -0.000000538 21 6 0.000000218 -0.000001412 -0.000000679 22 6 0.000000381 -0.000000854 -0.000000472 23 6 0.000001018 0.000000168 -0.000000118 24 6 0.000001357 0.000000703 -0.000000098 25 6 0.000001179 0.000000143 -0.000000278 26 6 -0.000000010 0.000000382 0.000000162 27 6 0.000000490 0.000001469 0.000000486 28 6 0.000000577 0.000001851 0.000000548 29 6 0.000000066 0.000001187 0.000000501 30 6 -0.000000424 0.000000102 0.000000158 31 6 -0.000000474 -0.000000245 -0.000000015 32 1 -0.000002793 0.000002953 0.000002017 33 1 -0.000002595 0.000000842 0.000001045 34 1 0.000000489 0.000000545 0.000000086 35 1 0.000000109 -0.000001742 -0.000000755 36 1 0.000000029 -0.000003283 -0.000001372 37 1 -0.000000260 -0.000002255 -0.000000854 38 1 0.000000052 -0.000001266 -0.000000542 39 1 0.000001829 0.000001543 0.000000126 40 1 0.000001524 0.000000544 -0.000000186 41 1 0.000000864 0.000002022 0.000000607 42 1 0.000000132 0.000001510 0.000000593 43 1 -0.000000811 -0.000000459 0.000000044 44 1 -0.000001860 -0.000000929 0.000000158 45 1 -0.000001505 -0.000000595 0.000000173 46 1 0.000002274 -0.000000192 -0.000000710 47 1 0.000002294 -0.000001627 -0.000001313 48 1 0.000001953 -0.000000611 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000000299 RMS 0.000000062 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= -3.18D-12 DEPred=-1.96D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00206 0.00247 0.00379 0.00514 0.00544 Eigenvalues --- 0.00711 0.01010 0.01101 0.01343 0.01635 Eigenvalues --- 0.01701 0.01817 0.01894 0.02075 0.02099 Eigenvalues --- 0.02145 0.02151 0.02168 0.02186 0.02202 Eigenvalues --- 0.02205 0.02212 0.02230 0.02235 0.02249 Eigenvalues --- 0.02258 0.02269 0.02277 0.02331 0.02431 Eigenvalues --- 0.02498 0.02866 0.03100 0.03807 0.04483 Eigenvalues --- 0.04619 0.04880 0.05196 0.05377 0.05562 Eigenvalues --- 0.05663 0.05855 0.06534 0.06913 0.07062 Eigenvalues --- 0.07530 0.07780 0.08808 0.09320 0.12756 Eigenvalues --- 0.14270 0.14894 0.15505 0.15936 0.15976 Eigenvalues --- 0.15979 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16012 0.16037 0.16216 0.17259 0.17831 Eigenvalues --- 0.19061 0.20261 0.21742 0.21972 0.22026 Eigenvalues --- 0.22847 0.22943 0.23138 0.23428 0.23911 Eigenvalues --- 0.24350 0.24512 0.24608 0.24807 0.25008 Eigenvalues --- 0.25046 0.25312 0.25607 0.25795 0.27551 Eigenvalues --- 0.27811 0.29372 0.30259 0.31020 0.31129 Eigenvalues --- 0.33444 0.33894 0.34263 0.34568 0.34604 Eigenvalues --- 0.34635 0.34883 0.35016 0.35378 0.35479 Eigenvalues --- 0.35500 0.35517 0.35545 0.35572 0.35602 Eigenvalues --- 0.35829 0.35979 0.36156 0.36511 0.37403 Eigenvalues --- 0.38661 0.39824 0.40295 0.42543 0.42662 Eigenvalues --- 0.43223 0.43591 0.45679 0.45855 0.45983 Eigenvalues --- 0.46744 0.46980 0.47137 0.47466 0.48083 Eigenvalues --- 0.48424 0.49696 0.50074 0.50949 0.52351 Eigenvalues --- 0.53105 0.53721 0.54398 0.56374 0.60103 Eigenvalues --- 0.64583 0.67878 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.45394269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05921958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53961 -0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.705766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947488 6.664920 2 9 0 -2.011509 10.803129 2.889736 3 9 0 2.350444 9.529489 -0.057384 4 8 0 1.107029 8.410678 4.442215 5 7 0 1.134158 11.170698 5.057507 6 7 0 2.182709 10.901428 5.860912 7 7 0 2.701717 12.555623 4.412717 8 7 0 -0.483064 7.355933 6.490661 9 7 0 3.712685 4.224985 12.039366 10 6 0 3.095471 11.756048 5.439318 11 6 0 1.462194 12.152993 4.199072 12 6 0 -0.086755 10.392936 5.137923 13 6 0 -0.044992 9.172805 4.182695 14 6 0 -1.330240 8.307943 4.366107 15 6 0 -1.303559 7.079360 3.446954 16 6 0 -1.463248 7.860828 5.798738 17 6 0 -2.194697 7.255959 8.035822 18 6 0 -0.875999 7.013147 7.769666 19 6 0 2.938078 4.698279 11.320498 20 6 0 0.107474 6.424443 8.696816 21 6 0 -0.142970 6.372068 10.074301 22 6 0 0.779624 5.803872 10.938408 23 6 0 1.975765 5.285758 10.427670 24 6 0 2.242380 5.340180 9.055325 25 6 0 1.310152 5.907467 8.199271 26 6 0 0.061081 9.664469 2.744107 27 6 0 1.175297 9.353181 1.965816 28 6 0 1.265846 9.842509 0.671818 29 6 0 0.286645 10.641030 0.103430 30 6 0 -0.829848 10.957622 0.870888 31 6 0 -0.920229 10.467501 2.162851 32 1 0 4.075895 11.808828 5.890956 33 1 0 0.774538 12.537135 3.457966 34 1 0 0.973779 7.975253 5.303781 35 1 0 -2.195498 8.928227 4.118753 36 1 0 -2.751211 7.051465 8.938381 37 1 0 -1.057043 6.792667 10.479352 38 1 0 0.584438 5.766459 12.004048 39 1 0 3.171352 4.937382 8.667869 40 1 0 1.505774 5.947112 7.134002 41 1 0 1.965614 8.736375 2.373616 42 1 0 0.400011 11.002665 -0.911405 43 1 0 -1.629125 11.578432 0.483688 44 1 0 -0.935029 11.038155 4.903700 45 1 0 -0.171306 10.052905 6.171594 46 1 0 -0.415627 6.478932 3.655552 47 1 0 -2.191422 6.465172 3.611181 48 1 0 -1.283095 7.385995 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660524 4.226025 4.800439 0.000000 5 N 5.455269 3.837911 5.507725 2.827902 0.000000 6 N 5.987571 5.140916 6.077547 3.061637 1.348119 7 N 7.641786 5.254066 5.409500 4.441224 2.188838 8 N 2.555509 5.214017 7.458553 2.799467 4.384264 9 N 9.343828 12.639388 13.278736 9.056831 10.180280 10 C 7.260364 5.787027 5.977154 4.017415 2.082106 11 C 6.584030 3.950077 5.078305 3.766986 1.345147 12 C 4.072468 2.987856 5.803163 2.416293 1.449831 13 C 4.022175 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882762 2.440620 3.840138 15 C 3.723285 3.831206 5.624523 2.928119 5.027464 16 C 1.734123 4.173730 7.184904 2.957839 4.272140 17 C 1.716959 6.252854 9.556529 5.014857 5.939430 18 C 2.539534 6.282282 8.832023 4.117939 5.355537 19 C 8.188716 11.525857 12.375060 8.027792 9.185391 20 C 3.984517 7.575300 9.555535 4.800611 6.068409 21 C 4.696666 8.645445 10.901260 6.118727 7.058763 22 C 6.071688 9.877456 11.715594 7.007365 7.969537 23 C 6.755366 10.156780 11.317508 6.807753 8.011209 24 C 6.293534 9.271131 10.030127 5.656657 7.155812 25 C 4.977566 7.949347 9.075991 4.519159 6.132150 26 C 5.240817 2.369259 3.620463 2.355752 2.961763 27 C 6.417433 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036243 4.584288 29 C 7.801848 3.615424 2.349607 4.946974 5.053880 30 C 6.868934 2.344342 3.607701 4.795080 4.629309 31 C 5.549072 1.353477 4.062834 3.679102 3.618567 32 H 8.065710 6.861140 6.599645 4.739244 3.123406 33 H 6.731936 3.330424 4.887444 4.255225 2.134246 34 H 4.165583 4.768275 5.749170 0.974498 3.208931 35 H 2.834422 2.249354 6.202195 3.358447 4.122686 36 H 2.452827 7.155995 10.634439 6.078568 6.864791 37 H 4.417732 8.636960 11.407189 6.614241 7.305130 38 H 6.771103 10.732086 12.757638 8.027846 8.818301 39 H 7.120633 9.729125 9.894007 5.846484 7.485928 40 H 4.918528 7.346155 8.078548 3.670678 5.633453 41 H 6.582503 4.511691 2.585902 2.263260 3.717596 42 H 8.834306 4.505986 2.589167 5.989951 6.016238 43 H 7.291827 2.556634 4.508647 5.761175 5.359272 44 H 4.094751 2.295670 6.138629 3.359554 2.079124 45 H 3.531286 3.836636 6.740427 2.705882 2.048142 46 H 4.207411 4.672472 5.544632 2.582434 5.136145 47 H 3.481090 4.401218 6.593705 3.918595 5.940818 48 H 4.619248 3.528234 4.881590 3.307308 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480342 6.441852 0.000000 9 N 9.224371 11.339637 7.628583 0.000000 10 C 1.319565 1.359512 5.768210 10.032871 0.000000 11 C 2.201651 1.320671 5.661024 11.374895 2.088868 12 C 2.435517 3.602599 3.348186 10.005463 3.474979 13 C 3.281341 4.363574 2.969788 10.016404 4.256144 14 C 4.615345 5.856760 2.477450 10.048907 5.712104 15 C 5.708717 6.853057 3.164467 10.350831 6.722529 16 C 4.747853 6.427215 1.301705 8.885667 6.006983 17 C 6.097652 8.073922 2.308075 7.753215 7.414750 18 C 5.302619 7.401906 1.381215 6.860044 6.610462 19 C 8.297995 10.464759 6.488040 1.157927 9.188317 20 C 5.691427 7.916753 2.466481 5.385889 6.925708 21 C 6.608822 8.853369 3.731773 4.830892 7.807548 22 C 7.330395 9.584635 4.877062 3.508253 8.428021 23 C 7.241122 9.463488 5.082470 2.596092 8.246335 24 C 6.413681 8.592288 4.250741 3.508555 7.413948 25 C 5.582914 7.776403 2.869325 4.832105 6.708995 26 C 3.968103 4.256289 4.434197 11.372073 4.565785 27 C 4.310883 4.309631 5.216645 11.585040 4.639618 28 C 5.374815 4.839115 6.565111 12.913743 5.453276 29 C 6.067244 5.297942 7.223644 13.977480 6.132248 30 C 5.829150 5.250725 6.683882 13.809342 6.075868 31 C 4.846872 4.747699 5.348169 12.568948 5.340547 32 H 2.099626 2.152036 6.400939 9.769828 1.080737 33 H 3.229959 2.150793 6.133813 12.303048 3.150014 34 H 3.214716 4.975897 1.978543 8.181334 4.337552 35 H 5.108554 6.101404 3.321218 10.943639 6.142867 36 H 6.973994 8.972838 3.350899 7.706299 8.280111 37 H 6.979104 9.173004 4.068953 5.637104 8.202467 38 H 8.164588 10.402112 5.836388 3.487595 9.234508 39 H 6.665303 8.738677 4.893299 3.488201 7.544767 40 H 5.159869 7.246247 2.520742 5.647900 6.256423 41 H 4.110451 4.391632 4.985148 10.808868 4.448992 42 H 7.003751 6.004648 8.298738 14.987769 6.940085 43 H 6.625930 5.928606 7.431466 14.701763 6.849207 44 H 3.264236 3.971107 4.035032 10.905882 4.128824 45 H 2.521487 4.196607 2.733616 9.136782 3.756163 46 H 5.583317 6.871485 2.968421 9.613095 6.584648 47 H 6.623796 7.853589 3.464585 10.531440 7.699786 48 H 6.029627 6.830792 4.169464 11.308876 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754998 2.547381 1.559964 0.000000 15 C 5.827248 3.914047 2.551042 1.534591 0.000000 16 C 5.435055 2.956853 2.518796 1.506663 2.483361 17 C 7.216263 4.762548 4.810626 3.914175 4.677930 18 C 6.680891 4.355680 4.268613 3.669747 4.344310 19 C 10.414687 8.933251 8.936909 8.922542 9.254930 20 C 7.408188 5.334077 5.287157 4.936560 5.475489 21 C 8.397259 6.366975 6.524167 6.143346 6.765276 22 C 9.284174 7.446861 7.594035 7.342822 7.879620 23 C 9.285370 7.636666 7.628388 7.536963 7.918419 24 C 8.402755 6.804502 6.607845 6.599999 6.859464 25 C 7.418309 5.607373 5.350864 5.237089 5.548814 26 C 3.205120 2.506567 1.523982 2.531171 3.006497 27 C 3.592867 3.568771 2.536965 3.623760 3.675426 28 C 4.221186 4.698787 3.806975 4.768892 4.683825 29 C 4.521309 5.054414 4.348111 5.121331 5.137450 30 C 4.214165 4.367911 3.843128 4.414494 4.679897 31 C 3.558514 3.090516 2.553829 3.112256 3.643537 32 H 3.132467 4.460882 5.181552 6.618735 7.568324 33 H 1.081515 2.856864 3.537736 4.810497 5.840027 34 H 4.348844 2.645266 1.931026 2.509665 3.071921 35 H 4.876913 2.762403 2.165313 1.092981 2.159902 36 H 8.138761 5.719111 5.868582 4.950109 5.679106 37 H 8.632587 6.514158 6.807143 6.304161 7.042555 38 H 10.123039 8.306531 8.554119 8.274253 8.860705 39 H 8.657737 7.269034 6.957045 7.080266 7.202142 40 H 6.865033 5.126971 4.638986 4.612780 4.771652 41 H 3.906277 3.820707 2.739667 3.875078 3.819063 42 H 5.344948 6.099433 5.431046 6.173122 6.106534 43 H 4.867284 5.044424 4.688195 5.085137 5.397091 44 H 2.736063 1.091209 2.188959 2.810562 4.234381 45 H 3.312029 1.091442 2.178589 2.765466 4.188989 46 H 6.001383 4.198215 2.769874 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239790 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024276 2.501931 3.721214 1.401046 22 C 5.973085 4.402289 3.774170 2.455046 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939357 3.765106 2.455004 2.421152 25 C 4.155710 3.758872 2.487236 3.722141 1.400446 26 C 3.861020 6.236322 5.758808 10.319624 6.777512 27 C 4.886751 7.252598 6.585457 10.596490 7.417824 28 C 6.136801 8.537808 7.935505 11.943779 8.799181 29 C 6.574815 8.974331 8.560634 12.967999 9.573818 30 C 5.854489 8.179328 7.946959 12.750333 9.092493 31 C 4.506583 6.813961 6.585658 11.490560 7.752109 32 H 6.802743 8.040484 7.144883 9.018562 7.253469 33 H 5.688124 7.593678 7.199269 11.311410 8.078089 34 H 2.489413 4.245077 3.229228 7.127266 3.829906 35 H 2.120821 4.259098 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601513 2.936595 37 H 4.818102 2.734910 2.724662 4.588571 2.160815 38 H 6.861870 5.068434 4.649419 2.673550 3.405616 39 H 6.185302 5.879606 4.636445 2.673580 3.405809 40 H 3.776285 4.027388 2.685767 4.597589 2.150692 41 H 4.924951 7.180557 6.337321 9.864006 6.984309 42 H 7.639954 10.041075 9.638747 13.993088 10.647234 43 H 6.488286 8.719999 8.631020 13.624695 9.850627 44 H 3.342981 5.069710 4.941451 9.816837 6.063075 45 H 2.571641 3.923311 3.505789 8.053043 4.429469 46 H 2.756882 4.791204 4.174118 8.553916 5.068624 47 H 2.695088 4.494753 4.395863 9.426944 5.581243 48 H 3.437678 5.711756 5.399179 10.229327 6.521004 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038239 9.086643 9.048550 7.955439 6.740479 27 C 8.739130 9.657202 9.422719 8.216080 7.123700 28 C 10.121038 11.043092 10.790950 9.565970 8.494061 29 C 10.854809 11.875937 11.752531 10.585855 9.433813 30 C 10.305432 11.423944 11.461832 10.391306 9.153626 31 C 8.942469 10.082130 10.175680 9.154109 7.887134 32 H 8.053419 8.508917 8.218440 7.430909 6.914023 33 H 9.089872 10.064486 10.129274 9.234779 8.168192 34 H 5.155113 6.041656 5.872954 4.756789 3.573898 35 H 6.798189 8.069736 8.394608 7.545766 6.169700 36 H 2.924861 4.245396 5.261179 5.279973 4.283653 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326862 9.130269 8.762114 7.500398 6.509271 42 H 11.934110 12.945641 12.796118 11.610071 10.478255 43 H 11.013390 12.183956 12.307549 11.286155 10.016458 44 H 7.009625 8.170401 8.489819 7.732970 6.498122 45 H 5.364745 6.456088 6.741645 6.029225 4.846736 46 H 6.425427 7.411095 7.280385 6.125301 4.893902 47 H 6.780616 7.934274 8.075952 7.110761 5.798503 48 H 7.825697 8.926541 8.915952 7.805376 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381547 2.718956 2.393298 1.384759 32 H 5.533503 5.463551 6.245172 7.015526 7.070498 33 H 3.044804 3.539023 3.907047 3.884091 3.429561 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742964 4.022186 4.969726 5.021707 4.065965 36 H 7.287374 8.326586 9.605350 10.008492 9.167014 37 H 8.326552 9.166235 10.530198 11.147876 10.474782 38 H 10.060561 10.676132 12.062253 12.863702 12.365097 39 H 8.192075 8.270492 9.572255 10.686569 10.632300 40 H 5.931026 6.198441 7.549272 8.540965 8.353858 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969183 4.034987 45 H 3.457247 4.471188 5.688340 6.113773 5.417534 46 H 3.347481 3.694260 4.800382 5.516685 5.290047 47 H 4.007629 4.731027 5.656762 5.990235 5.435549 48 H 2.667865 3.178203 3.938777 4.281119 3.911063 31 32 33 34 35 31 C 0.000000 32 H 6.376455 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966305 4.925190 0.000000 35 H 2.796645 7.125232 4.720378 3.515219 0.000000 36 H 7.805742 8.861641 8.518124 5.285759 5.201910 37 H 9.093256 8.518351 9.254916 5.684125 6.805433 38 H 11.009676 9.277413 10.904756 7.065687 8.938831 39 H 9.467762 7.466338 9.520717 5.037368 8.088534 40 H 7.143651 6.520000 7.581316 2.783179 5.628338 41 H 3.371841 5.124932 4.127984 3.185736 4.516322 42 H 3.388286 7.773939 4.646103 6.937072 6.028469 43 H 2.134547 7.863770 3.942466 6.556776 4.534100 44 H 2.799664 5.165071 2.694384 3.631113 2.580062 45 H 4.099121 4.604425 3.798657 2.526055 3.094577 46 H 4.288527 7.319739 6.177165 2.624136 3.062930 47 H 4.442097 8.545834 6.759373 3.894065 2.514813 48 H 3.111755 7.776599 5.647121 3.725551 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304727 0.000000 38 H 4.709151 2.464196 0.000000 39 H 6.294384 4.960129 4.302276 0.000000 40 H 4.753661 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866646 10.172181 7.450086 5.536490 42 H 11.070703 12.230962 13.937747 11.671781 9.566081 43 H 9.655794 11.097032 13.091890 11.581406 9.260996 44 H 5.955743 7.009062 8.972988 8.261402 6.070460 45 H 4.829044 5.474528 7.277520 6.601010 4.538322 46 H 5.804398 6.861056 8.438314 6.353434 4.009269 47 H 5.388522 6.968920 8.867571 7.527522 5.133023 48 H 6.710711 8.105476 9.918251 8.070889 5.680712 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966493 4.506681 0.000000 45 H 4.552396 7.169192 6.066691 1.778074 0.000000 46 H 3.522743 6.479700 6.126843 4.755436 4.377607 47 H 4.896006 6.910727 6.020201 4.915415 4.848547 48 H 3.518276 5.183675 4.622105 4.442301 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722496 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931592282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000003 0.000015 -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 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 1316. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000217 -0.000003042 -0.000001244 2 9 -0.000001076 -0.000001275 -0.000000265 3 9 0.000001000 0.000002893 0.000000935 4 8 0.000000343 0.000000925 0.000000278 5 7 -0.000002205 0.000000816 0.000000828 6 7 -0.000001851 0.000001380 0.000001353 7 7 -0.000003081 0.000002061 0.000001646 8 7 0.000000619 -0.000000770 -0.000000774 9 7 0.000001233 0.000001243 0.000000118 10 6 -0.000002616 0.000002245 0.000001659 11 6 -0.000002370 0.000001366 0.000001060 12 6 -0.000001395 -0.000000348 0.000000280 13 6 -0.000000048 -0.000000095 -0.000000012 14 6 0.000000548 -0.000001049 -0.000000509 15 6 0.000001868 -0.000000944 -0.000000894 16 6 0.000000331 -0.000001490 -0.000000809 17 6 0.000000039 -0.000002622 -0.000001093 18 6 0.000000356 -0.000001509 -0.000000695 19 6 0.000001247 0.000000746 0.000000034 20 6 0.000000634 -0.000000944 -0.000000483 21 6 0.000000201 -0.000001463 -0.000000561 22 6 0.000000380 -0.000000935 -0.000000503 23 6 0.000000853 0.000000235 -0.000000178 24 6 0.000001389 0.000000777 -0.000000135 25 6 0.000001331 0.000000122 -0.000000260 26 6 0.000000063 0.000000434 0.000000189 27 6 0.000000416 0.000001520 0.000000520 28 6 0.000000589 0.000001835 0.000000538 29 6 0.000000054 0.000001172 0.000000519 30 6 -0.000000502 0.000000108 0.000000142 31 6 -0.000000322 -0.000000331 -0.000000025 32 1 -0.000002837 0.000002917 0.000002011 33 1 -0.000002571 0.000000779 0.000001132 34 1 0.000000568 0.000000555 0.000000090 35 1 0.000000140 -0.000001804 -0.000000725 36 1 0.000000043 -0.000003327 -0.000001349 37 1 -0.000000313 -0.000002280 -0.000000875 38 1 0.000000024 -0.000001323 -0.000000571 39 1 0.000001841 0.000001602 0.000000148 40 1 0.000001525 0.000000608 -0.000000224 41 1 0.000000870 0.000002035 0.000000598 42 1 0.000000130 0.000001506 0.000000569 43 1 -0.000000814 -0.000000457 0.000000030 44 1 -0.000001805 -0.000000893 0.000000145 45 1 -0.000001497 -0.000000553 0.000000192 46 1 0.000002215 -0.000000185 -0.000000730 47 1 0.000002284 -0.000001628 -0.000001319 48 1 0.000001951 -0.000000613 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000069 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 75 107 137 DE= -3.87D-11 DEPred=-2.71D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00199 0.00243 0.00377 0.00487 0.00538 Eigenvalues --- 0.00709 0.01000 0.01104 0.01331 0.01634 Eigenvalues --- 0.01716 0.01818 0.01900 0.02077 0.02099 Eigenvalues --- 0.02150 0.02151 0.02170 0.02186 0.02202 Eigenvalues --- 0.02204 0.02212 0.02230 0.02234 0.02249 Eigenvalues --- 0.02258 0.02269 0.02277 0.02333 0.02429 Eigenvalues --- 0.02497 0.02909 0.03134 0.03795 0.04489 Eigenvalues --- 0.04613 0.04880 0.05178 0.05399 0.05563 Eigenvalues --- 0.05664 0.05852 0.06536 0.06927 0.07083 Eigenvalues --- 0.07571 0.07786 0.08805 0.09331 0.12764 Eigenvalues --- 0.14279 0.14884 0.15498 0.15938 0.15975 Eigenvalues --- 0.15978 0.15996 0.16000 0.16004 0.16010 Eigenvalues --- 0.16012 0.16036 0.16216 0.17273 0.17840 Eigenvalues --- 0.19065 0.20168 0.21759 0.21969 0.22025 Eigenvalues --- 0.22844 0.22937 0.23120 0.23383 0.23911 Eigenvalues --- 0.24364 0.24510 0.24616 0.24812 0.25013 Eigenvalues --- 0.25046 0.25312 0.25623 0.25812 0.27531 Eigenvalues --- 0.27780 0.29390 0.30295 0.30976 0.31158 Eigenvalues --- 0.33441 0.33894 0.34254 0.34568 0.34603 Eigenvalues --- 0.34649 0.34857 0.35009 0.35383 0.35476 Eigenvalues --- 0.35497 0.35517 0.35547 0.35575 0.35603 Eigenvalues --- 0.35829 0.35977 0.36156 0.36461 0.37401 Eigenvalues --- 0.38641 0.39843 0.40280 0.42542 0.42661 Eigenvalues --- 0.43184 0.43601 0.45679 0.45855 0.45967 Eigenvalues --- 0.46748 0.46971 0.47175 0.47466 0.48081 Eigenvalues --- 0.48436 0.49746 0.50067 0.50892 0.52355 Eigenvalues --- 0.53039 0.53714 0.54384 0.56362 0.60100 Eigenvalues --- 0.64560 0.67890 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-9.03114122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98649322D-03 Quartic linear search produced a step of -0.17368. 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 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 -0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91763 0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13705 0.00000 -0.00000 0.00000 0.00000 2.13705 A41 2.15803 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 -0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 -0.00000 0.00000 0.00000 2.09474 A66 2.10657 -0.00000 -0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A70 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 -0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 -0.00000 -0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 -0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 -0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 0.00000 0.00000 -0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11259 0.00000 -0.00000 0.00000 -0.00000 -3.11259 D5 1.23695 0.00000 -0.00000 0.00001 0.00001 1.23695 D6 -0.88286 -0.00000 -0.00000 0.00001 0.00001 -0.88286 D7 -2.98105 0.00000 -0.00000 0.00001 0.00001 -2.98104 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 -0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07921 0.00000 0.00000 0.00000 0.00000 -3.07921 D13 0.07109 0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57202 -0.00000 -0.00000 0.00000 0.00000 -1.57202 D15 2.57298 0.00000 -0.00000 0.00000 0.00000 2.57298 D16 0.52034 0.00000 -0.00000 0.00000 0.00000 0.52034 D17 1.49285 -0.00000 -0.00000 -0.00000 -0.00000 1.49285 D18 -0.64533 -0.00000 -0.00000 -0.00000 -0.00000 -0.64533 D19 -2.69797 -0.00000 -0.00000 -0.00000 -0.00000 -2.69798 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 0.00000 -0.00000 -0.00000 -0.00000 -3.13578 D24 0.00505 -0.00000 -0.00000 -0.00000 -0.00000 0.00505 D25 3.13750 0.00000 -0.00000 -0.00000 -0.00000 3.13750 D26 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D27 -3.12766 0.00000 0.00000 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0.00000 0.00000 0.00418 D101 -3.11091 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.782392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947512 6.664930 2 9 0 -2.011509 10.803127 2.889732 3 9 0 2.350446 9.529480 -0.057383 4 8 0 1.107033 8.410688 4.442222 5 7 0 1.134154 11.170713 5.057498 6 7 0 2.182710 10.901450 5.860900 7 7 0 2.701706 12.555640 4.412694 8 7 0 -0.483062 7.355936 6.490666 9 7 0 3.712673 4.224947 12.039359 10 6 0 3.095467 11.756072 5.439298 11 6 0 1.462184 12.153004 4.199057 12 6 0 -0.086755 10.392945 5.137922 13 6 0 -0.044989 9.172812 4.182698 14 6 0 -1.330235 8.307946 4.366113 15 6 0 -1.303547 7.079359 3.446967 16 6 0 -1.463244 7.860838 5.798746 17 6 0 -2.194693 7.255978 8.035832 18 6 0 -0.875997 7.013154 7.769673 19 6 0 2.938068 4.698249 11.320494 20 6 0 0.107473 6.424441 8.696821 21 6 0 -0.142977 6.372048 10.074304 22 6 0 0.779614 5.803843 10.938408 23 6 0 1.975759 5.285738 10.427668 24 6 0 2.242379 5.340178 9.055326 25 6 0 1.310154 5.907472 8.199275 26 6 0 0.061084 9.664470 2.744108 27 6 0 1.175300 9.353181 1.965819 28 6 0 1.265848 9.842502 0.671818 29 6 0 0.286645 10.641018 0.103427 30 6 0 -0.829849 10.957611 0.870883 31 6 0 -0.920228 10.467497 2.162849 32 1 0 4.075893 11.808857 5.890931 33 1 0 0.774523 12.537140 3.457952 34 1 0 0.973783 7.975261 5.303787 35 1 0 -2.195494 8.928226 4.118753 36 1 0 -2.751206 7.051489 8.938392 37 1 0 -1.057053 6.792640 10.479356 38 1 0 0.584423 5.766416 12.004046 39 1 0 3.171354 4.937386 8.667869 40 1 0 1.505781 5.947131 7.134007 41 1 0 1.965619 8.736378 2.373622 42 1 0 0.400010 11.002648 -0.911410 43 1 0 -1.629127 11.578418 0.483680 44 1 0 -0.935032 11.038160 4.903699 45 1 0 -0.171300 10.052918 6.171595 46 1 0 -0.415616 6.478932 3.655572 47 1 0 -2.191411 6.465171 3.611192 48 1 0 -1.283078 7.385988 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828257 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660522 4.226025 4.800439 0.000000 5 N 5.455261 3.837906 5.507724 2.827903 0.000000 6 N 5.987568 5.140912 6.077541 3.061637 1.348119 7 N 7.641778 5.254056 5.409493 4.441225 2.188838 8 N 2.555509 5.214020 7.458553 2.799470 4.384277 9 N 9.343828 12.639398 13.278739 9.056836 10.180315 10 C 7.260360 5.787019 5.977146 4.017415 2.082106 11 C 6.584019 3.950068 5.078304 3.766987 1.345147 12 C 4.072458 2.987856 5.803164 2.416293 1.449831 13 C 4.022171 2.863020 4.882992 1.405468 2.479368 14 C 2.842627 2.978214 5.882760 2.440620 3.840138 15 C 3.723292 3.831210 5.624520 2.928117 5.027463 16 C 1.734122 4.173730 7.184903 2.957840 4.272142 17 C 1.716959 6.252852 9.556528 5.014857 5.939432 18 C 2.539534 6.282285 8.832023 4.117941 5.355549 19 C 8.188716 11.525866 12.375063 8.027797 9.185424 20 C 3.984517 7.575305 9.555536 4.800615 6.068430 21 C 4.696666 8.645457 10.901266 6.118735 7.058795 22 C 6.071688 9.877468 11.715600 7.007373 7.969573 23 C 6.755367 10.156789 11.317510 6.807758 8.011240 24 C 6.293534 9.271133 10.030124 5.656657 7.155832 25 C 4.977566 7.949347 9.075987 4.519158 6.132164 26 C 5.240813 2.369259 3.620463 2.355752 2.961760 27 C 6.417431 3.621010 2.346358 2.650570 3.586586 28 C 7.575743 4.072224 1.343901 4.036243 4.584286 29 C 7.801844 3.615424 2.349607 4.946974 5.053877 30 C 6.868929 2.344342 3.607701 4.795080 4.629305 31 C 5.549067 1.353477 4.062834 3.679102 3.618562 32 H 8.065708 6.861133 6.599633 4.739244 3.123405 33 H 6.731923 3.330413 4.887446 4.255227 2.134246 34 H 4.165580 4.768275 5.749169 0.974498 3.208939 35 H 2.834422 2.249355 6.202192 3.358447 4.122688 36 H 2.452827 7.155992 10.634438 6.078567 6.864792 37 H 4.417732 8.636977 11.407200 6.614252 7.305167 38 H 6.771103 10.732103 12.757647 8.027857 8.818342 39 H 7.120633 9.729123 9.894000 5.846481 7.485942 40 H 4.918528 7.346148 8.078538 3.670670 5.633454 41 H 6.582501 4.511691 2.585901 2.263261 3.717595 42 H 8.834302 4.505986 2.589167 5.989951 6.016235 43 H 7.291821 2.556634 4.508647 5.761175 5.359268 44 H 4.094736 2.295671 6.138633 3.359553 2.079124 45 H 3.531279 3.836639 6.740426 2.705880 2.048142 46 H 4.207415 4.672477 5.544634 2.582433 5.136146 47 H 3.481102 4.401219 6.593701 3.918595 5.940818 48 H 4.619255 3.528239 4.881583 3.307302 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480359 6.441867 0.000000 9 N 9.224416 11.339688 7.628583 0.000000 10 C 1.319565 1.359512 5.768228 10.032926 0.000000 11 C 2.201651 1.320671 5.661036 11.374935 2.088868 12 C 2.435518 3.602599 3.348194 10.005483 3.474979 13 C 3.281340 4.363572 2.969792 10.016412 4.256142 14 C 4.615347 5.856759 2.477449 10.048906 5.712104 15 C 5.708716 6.853053 3.164459 10.350814 6.722526 16 C 4.747859 6.427217 1.301705 8.885667 6.006988 17 C 6.097660 8.073926 2.308075 7.753216 7.414758 18 C 5.302636 7.401920 1.381215 6.860045 6.610480 19 C 8.298038 10.464806 6.488040 1.157927 9.188368 20 C 5.691455 7.916779 2.466481 5.385889 6.925738 21 C 6.608863 8.853409 3.731776 4.830892 7.807593 22 C 7.330441 9.584683 4.877063 3.508253 8.428073 23 C 7.241162 9.463530 5.082470 2.596092 8.246382 24 C 6.413709 8.592317 4.250739 3.508555 7.413981 25 C 5.582935 7.776422 2.869322 4.832105 6.709019 26 C 3.968099 4.256281 4.434199 11.372080 4.565778 27 C 4.310878 4.309624 5.216646 11.585044 4.639611 28 C 5.374809 4.839107 6.565112 12.913747 5.453267 29 C 6.067238 5.297932 7.223645 13.977486 6.132239 30 C 5.829145 5.250714 6.683883 13.809349 6.075859 31 C 4.846867 4.747689 5.348171 12.568956 5.340539 32 H 2.099626 2.152036 6.400958 9.769892 1.080737 33 H 3.229959 2.150793 6.133821 12.303083 3.150013 34 H 3.214725 4.975906 1.978546 8.181339 4.337561 35 H 5.108558 6.101402 3.321219 10.943641 6.142868 36 H 6.974001 8.972841 3.350900 7.706301 8.280118 37 H 6.979149 9.173049 4.068957 5.637104 8.202516 38 H 8.164640 10.402167 5.836390 3.487595 9.234568 39 H 6.665325 8.738700 4.893296 3.488201 7.544794 40 H 5.159875 7.246253 2.520737 5.647900 6.256432 41 H 4.110447 4.391629 4.985149 10.808871 4.448987 42 H 7.003745 6.004638 8.298738 14.987775 6.940075 43 H 6.625925 5.928594 7.431467 14.701771 6.849197 44 H 3.264236 3.971108 4.035036 10.905901 4.128824 45 H 2.521488 4.196607 2.733627 9.136802 3.756163 46 H 5.583317 6.871485 2.968408 9.613070 6.584648 47 H 6.623797 7.853586 3.464577 10.531420 7.699785 48 H 6.029622 6.830784 4.169455 11.308856 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754996 2.547381 1.559965 0.000000 15 C 5.827245 3.914047 2.551042 1.534591 0.000000 16 C 5.435055 2.956853 2.518796 1.506663 2.483360 17 C 7.216264 4.762547 4.810626 3.914175 4.677929 18 C 6.680902 4.355687 4.268616 3.669746 4.344303 19 C 10.414724 8.933270 8.936916 8.922541 9.254913 20 C 7.408209 5.334089 5.287162 4.936560 5.475478 21 C 8.397292 6.366996 6.524178 6.143348 6.765265 22 C 9.284212 7.446884 7.594046 7.342823 7.879606 23 C 9.285403 7.636684 7.628395 7.536961 7.918404 24 C 8.402777 6.804511 6.607847 6.599995 6.859449 25 C 7.418324 5.607379 5.350863 5.237084 5.548800 26 C 3.205115 2.506567 1.523982 2.531170 3.006497 27 C 3.592863 3.568772 2.536965 3.623759 3.675425 28 C 4.221182 4.698787 3.806975 4.768891 4.683823 29 C 4.521303 5.054415 4.348111 5.121330 5.137449 30 C 4.214157 4.367912 3.843128 4.414493 4.679897 31 C 3.558506 3.090517 2.553829 3.112256 3.643538 32 H 3.132467 4.460882 5.181550 6.618735 7.568321 33 H 1.081515 2.856864 3.537734 4.810493 5.840023 34 H 4.348851 2.645269 1.931027 2.509663 3.071914 35 H 4.876910 2.762406 2.165314 1.092981 2.159902 36 H 8.138760 5.719109 5.868581 4.950109 5.679106 37 H 8.632625 6.514184 6.807157 6.304167 7.042547 38 H 10.123084 8.306558 8.554132 8.274256 8.860692 39 H 8.657753 7.269039 6.957043 7.080260 7.202125 40 H 6.865034 5.126967 4.638979 4.612772 4.771638 41 H 3.906276 3.820708 2.739667 3.875077 3.819061 42 H 5.344942 6.099434 5.431046 6.173120 6.106533 43 H 4.867276 5.044425 4.688195 5.085136 5.397092 44 H 2.736063 1.091209 2.188959 2.810561 4.234381 45 H 3.312029 1.091442 2.178589 2.765469 4.188990 46 H 6.001383 4.198215 2.769876 2.164876 1.091994 47 H 6.785705 4.710403 3.502151 2.169643 1.092016 48 H 5.788079 4.239789 2.812103 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608799 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024275 2.501931 3.721214 1.401046 22 C 5.973087 4.402289 3.774171 2.455046 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722141 1.400446 26 C 3.861020 6.236321 5.758810 10.319631 6.777516 27 C 4.886750 7.252598 6.585459 10.596494 7.417826 28 C 6.136800 8.537807 7.935506 11.943783 8.799184 29 C 6.574813 8.974329 8.560635 12.968005 9.573820 30 C 5.854488 8.179327 7.946960 12.750340 9.092497 31 C 4.506582 6.813959 6.585660 11.490567 7.752113 32 H 6.802748 8.040495 7.144904 9.018622 7.253503 33 H 5.688121 7.593676 7.199277 11.311442 8.078106 34 H 2.489412 4.245077 3.229230 7.127271 3.829910 35 H 2.120821 4.259098 4.328717 9.803634 5.703621 36 H 3.488735 1.079879 2.209928 6.601515 2.936596 37 H 4.818106 2.734907 2.724663 4.588571 2.160815 38 H 6.861873 5.068432 4.649419 2.673550 3.405616 39 H 6.185300 5.879609 4.636445 2.673580 3.405809 40 H 3.776281 4.027390 2.685766 4.597589 2.150692 41 H 4.924951 7.180557 6.337322 9.864009 6.984311 42 H 7.639952 10.041073 9.638748 13.993093 10.647237 43 H 6.488285 8.719997 8.631021 13.624703 9.850631 44 H 3.342977 5.069705 4.941454 9.816855 6.063084 45 H 2.571644 3.923312 3.505798 8.053063 4.429484 46 H 2.756879 4.791200 4.174107 8.553892 5.068607 47 H 2.695089 4.494755 4.395858 9.426925 5.581232 48 H 3.437677 5.711756 5.399173 10.229309 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038249 9.086653 9.048556 7.955439 6.740478 27 C 8.739138 9.657210 9.422723 8.216079 7.123697 28 C 10.121046 11.043100 10.790954 9.565968 8.494058 29 C 10.854818 11.875946 11.752536 10.585854 9.433810 30 C 10.305442 11.423955 11.461838 10.391306 9.153624 31 C 8.942479 10.082141 10.175687 9.154110 7.887133 32 H 8.053469 8.508976 8.218493 7.430948 6.914051 33 H 9.089900 10.064519 10.129302 9.234797 8.168203 34 H 5.155121 6.041664 5.872959 4.756789 3.573897 35 H 6.798195 8.069741 8.394610 7.545764 6.169698 36 H 2.924859 4.245395 5.261180 5.279977 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326868 9.130275 8.762117 7.500396 6.509268 42 H 11.934119 12.945650 12.796122 11.610070 10.478251 43 H 11.013400 12.183968 12.307556 11.286156 10.016456 44 H 7.009644 8.170422 8.489835 7.732978 6.498125 45 H 5.364769 6.456112 6.741664 6.029235 4.846743 46 H 6.425409 7.411074 7.280362 6.125279 4.893882 47 H 6.780603 7.934258 8.075935 7.110745 5.798490 48 H 7.825687 8.926528 8.915936 7.805358 6.523530 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533496 5.463542 6.245161 7.015515 7.070488 33 H 3.044799 3.539023 3.907046 3.884088 3.429554 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742963 4.022185 4.969723 5.021705 4.065963 36 H 7.287372 8.326585 9.605349 10.008490 9.167012 37 H 8.326565 9.166247 10.530210 11.147890 10.474796 38 H 10.060574 10.676142 12.062264 12.863715 12.365112 39 H 8.192072 8.270486 9.572249 10.686563 10.632296 40 H 5.931017 6.198432 7.549263 8.540956 8.353849 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746471 3.990463 4.917549 4.969188 4.034992 45 H 3.457247 4.471187 5.688339 6.113774 5.417536 46 H 3.347485 3.694263 4.800386 5.516690 5.290051 47 H 4.007627 4.731025 5.656759 5.990232 5.435546 48 H 2.667863 3.178197 3.938772 4.281116 3.911064 31 32 33 34 35 31 C 0.000000 32 H 6.376446 0.000000 33 H 2.972019 4.165192 0.000000 34 H 4.434412 4.966314 4.925196 0.000000 35 H 2.796644 7.125233 4.720373 3.515219 0.000000 36 H 7.805740 8.861651 8.518120 5.285759 5.201911 37 H 9.093271 8.518404 9.254949 5.684135 6.805442 38 H 11.009691 9.277480 10.904796 7.065696 8.938838 39 H 9.467759 7.466371 9.520730 5.037365 8.088530 40 H 7.143643 6.520011 7.581315 2.783171 5.628332 41 H 3.371841 5.124924 4.127986 3.185735 4.516320 42 H 3.388286 7.773927 4.646100 6.937072 6.028466 43 H 2.134547 7.863759 3.942457 6.556776 4.534098 44 H 2.799667 5.165072 2.694384 3.631115 2.580064 45 H 4.099123 4.604426 3.798657 2.526057 3.094584 46 H 4.288532 7.319739 6.177165 2.624127 3.062930 47 H 4.442096 8.545834 6.759368 3.894060 2.514811 48 H 3.111757 7.776591 5.647115 3.725541 2.483801 36 37 38 39 40 36 H 0.000000 37 H 2.304718 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753667 4.298181 4.959721 2.479204 0.000000 41 H 8.257330 8.866656 10.172190 7.450080 5.536481 42 H 11.070701 12.230975 13.937760 11.671775 9.566071 43 H 9.655791 11.097048 13.091906 11.581402 9.260987 44 H 5.955735 7.009085 8.973013 8.261406 6.070454 45 H 4.829044 5.474558 7.277549 6.601015 4.538318 46 H 5.804394 6.861041 8.438292 6.353412 4.009250 47 H 5.388525 6.968908 8.867554 7.527507 5.133013 48 H 6.710712 8.105470 9.918239 8.070869 5.680695 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484781 5.966497 4.506685 0.000000 45 H 4.552395 7.169193 6.066694 1.778074 0.000000 46 H 3.522745 6.479704 6.126848 4.755436 4.377606 47 H 4.896004 6.910722 6.020198 4.915414 4.848550 48 H 3.518269 5.183672 4.622108 4.442303 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359003 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928238548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000034 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 3.11D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2283 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3111 1505. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000063 -0.000003071 -0.000001279 2 9 -0.000001050 -0.000001297 -0.000000247 3 9 0.000000955 0.000002911 0.000000958 4 8 0.000000374 0.000000841 0.000000269 5 7 -0.000002089 0.000000644 0.000000898 6 7 -0.000002119 0.000001542 0.000001169 7 7 -0.000003015 0.000002224 0.000001688 8 7 0.000000715 -0.000000863 -0.000000445 9 7 0.000001291 0.000001250 0.000000165 10 6 -0.000002494 0.000002108 0.000001667 11 6 -0.000002479 0.000001246 0.000001214 12 6 -0.000001328 -0.000000197 0.000000271 13 6 -0.000000008 -0.000000160 0.000000121 14 6 0.000000604 -0.000001051 -0.000000610 15 6 0.000001764 -0.000000975 -0.000000942 16 6 0.000000350 -0.000001519 -0.000000708 17 6 0.000000282 -0.000002630 -0.000001134 18 6 0.000000433 -0.000001521 -0.000000806 19 6 0.000001276 0.000000697 0.000000100 20 6 0.000000581 -0.000000904 -0.000000537 21 6 0.000000188 -0.000001425 -0.000000718 22 6 0.000000217 -0.000000802 -0.000000408 23 6 0.000000911 0.000000230 -0.000000190 24 6 0.000001375 0.000000756 -0.000000329 25 6 0.000001197 0.000000157 -0.000000268 26 6 -0.000000007 0.000000392 0.000000144 27 6 0.000000459 0.000001462 0.000000493 28 6 0.000000648 0.000001834 0.000000477 29 6 0.000000033 0.000001197 0.000000525 30 6 -0.000000437 0.000000112 0.000000156 31 6 -0.000000420 -0.000000268 -0.000000073 32 1 -0.000002783 0.000002941 0.000002025 33 1 -0.000002592 0.000000827 0.000001089 34 1 0.000000522 0.000000626 0.000000048 35 1 0.000000154 -0.000001699 -0.000000708 36 1 0.000000038 -0.000003306 -0.000001363 37 1 -0.000000264 -0.000002260 -0.000000861 38 1 0.000000062 -0.000001282 -0.000000517 39 1 0.000001868 0.000001537 0.000000139 40 1 0.000001526 0.000000543 -0.000000172 41 1 0.000000864 0.000002018 0.000000615 42 1 0.000000139 0.000001509 0.000000591 43 1 -0.000000807 -0.000000455 0.000000051 44 1 -0.000001812 -0.000000902 0.000000157 45 1 -0.000001547 -0.000000598 0.000000135 46 1 0.000002248 -0.000000176 -0.000000730 47 1 0.000002294 -0.000001625 -0.000001307 48 1 0.000001944 -0.000000614 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001251 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 0.000000049 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 107 138 DE= 5.50D-11 DEPred=-3.78D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00191 0.00243 0.00376 0.00510 0.00543 Eigenvalues --- 0.00709 0.01000 0.01102 0.01317 0.01634 Eigenvalues --- 0.01703 0.01817 0.01896 0.02072 0.02099 Eigenvalues --- 0.02147 0.02151 0.02168 0.02187 0.02202 Eigenvalues --- 0.02204 0.02212 0.02230 0.02234 0.02249 Eigenvalues --- 0.02258 0.02269 0.02277 0.02330 0.02427 Eigenvalues --- 0.02498 0.02856 0.03118 0.03793 0.04489 Eigenvalues --- 0.04632 0.04863 0.05177 0.05364 0.05563 Eigenvalues --- 0.05664 0.05842 0.06524 0.06930 0.07067 Eigenvalues --- 0.07567 0.07781 0.08804 0.09329 0.12756 Eigenvalues --- 0.14286 0.14911 0.15498 0.15936 0.15976 Eigenvalues --- 0.15979 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16012 0.16036 0.16219 0.17252 0.17840 Eigenvalues --- 0.19054 0.20164 0.21648 0.21968 0.22015 Eigenvalues --- 0.22847 0.22935 0.23142 0.23325 0.23915 Eigenvalues --- 0.24355 0.24508 0.24616 0.24811 0.25011 Eigenvalues --- 0.25047 0.25313 0.25615 0.25805 0.27528 Eigenvalues --- 0.27812 0.29377 0.30288 0.31000 0.31154 Eigenvalues --- 0.33445 0.33892 0.34256 0.34568 0.34606 Eigenvalues --- 0.34646 0.34878 0.35012 0.35380 0.35477 Eigenvalues --- 0.35497 0.35518 0.35546 0.35573 0.35603 Eigenvalues --- 0.35829 0.35981 0.36156 0.36472 0.37390 Eigenvalues --- 0.38699 0.39819 0.40320 0.42542 0.42668 Eigenvalues --- 0.43306 0.43612 0.45681 0.45857 0.46000 Eigenvalues --- 0.46762 0.46974 0.47175 0.47460 0.48082 Eigenvalues --- 0.48455 0.49731 0.50104 0.50887 0.52361 Eigenvalues --- 0.53072 0.53714 0.54403 0.56379 0.60105 Eigenvalues --- 0.64562 0.67899 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.14309037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90533893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 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1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -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 0.000137 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.578004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947454 6.664909 2 9 0 -2.011507 10.803139 2.889738 3 9 0 2.350437 9.529479 -0.057387 4 8 0 1.107023 8.410674 4.442213 5 7 0 1.134166 11.170690 5.057513 6 7 0 2.182714 10.901410 5.860919 7 7 0 2.701738 12.555601 4.412725 8 7 0 -0.483066 7.355942 6.490662 9 7 0 3.712699 4.225019 12.039369 10 6 0 3.095485 11.756022 5.439327 11 6 0 1.462212 12.152982 4.199079 12 6 0 -0.086752 10.392935 5.137926 13 6 0 -0.044995 9.172806 4.182696 14 6 0 -1.330246 8.307948 4.366108 15 6 0 -1.303574 7.079369 3.446949 16 6 0 -1.463254 7.860826 5.798737 17 6 0 -2.194708 7.255928 8.035812 18 6 0 -0.876004 7.013140 7.769662 19 6 0 2.938088 4.698307 11.320500 20 6 0 0.107473 6.424446 8.696814 21 6 0 -0.142976 6.372062 10.074297 22 6 0 0.779622 5.803874 10.938406 23 6 0 1.975772 5.285778 10.427670 24 6 0 2.242392 5.340210 9.055327 25 6 0 1.310160 5.907487 8.199272 26 6 0 0.061079 9.664470 2.744108 27 6 0 1.175292 9.353178 1.965816 28 6 0 1.265842 9.842505 0.671817 29 6 0 0.286644 10.641031 0.103431 30 6 0 -0.829847 10.957627 0.870889 31 6 0 -0.920229 10.467507 2.162853 32 1 0 4.075908 11.808792 5.890965 33 1 0 0.774560 12.537131 3.457973 34 1 0 0.973775 7.975254 5.303782 35 1 0 -2.195502 8.928237 4.118758 36 1 0 -2.751223 7.051417 8.938366 37 1 0 -1.057057 6.792647 10.479346 38 1 0 0.584431 5.766452 12.004045 39 1 0 3.171372 4.937426 8.667873 40 1 0 1.505787 5.947140 7.134004 41 1 0 1.965607 8.736369 2.373615 42 1 0 0.400010 11.002664 -0.911405 43 1 0 -1.629122 11.578441 0.483691 44 1 0 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6.252866 9.556528 5.014860 5.939446 18 C 2.539534 6.282286 8.832020 4.117938 5.355535 19 C 8.188715 11.525850 12.375051 8.027784 9.185363 20 C 3.984517 7.575299 9.555529 4.800607 6.068397 21 C 4.696666 8.645446 10.901258 6.118726 7.058757 22 C 6.071687 9.877454 11.715590 7.007362 7.969524 23 C 6.755366 10.156775 11.317499 6.807745 8.011184 24 C 6.293533 9.271123 10.030115 5.656645 7.155779 25 C 4.977565 7.949341 9.075980 4.519148 6.132122 26 C 5.240826 2.369259 3.620463 2.355752 2.961766 27 C 6.417438 3.621010 2.346358 2.650569 3.586591 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801855 3.615423 2.349607 4.946973 5.053886 30 C 6.868945 2.344342 3.607701 4.795079 4.629316 31 C 5.549085 1.353477 4.062833 3.679102 3.618572 32 H 8.065731 6.861146 6.599652 4.739237 3.123406 33 H 6.731968 3.330434 4.887444 4.255221 2.134246 34 H 4.165588 4.768276 5.749169 0.974498 3.208923 35 H 2.834426 2.249355 6.202196 3.358447 4.122687 36 H 2.452827 7.156011 10.634439 6.078571 6.864814 37 H 4.417732 8.636965 11.407190 6.614244 7.305134 38 H 6.771103 10.732087 12.757636 8.027846 8.818293 39 H 7.120633 9.729115 9.893991 5.846469 7.485886 40 H 4.918527 7.346147 8.078532 3.670661 5.633417 41 H 6.582505 4.511691 2.585902 2.263259 3.717596 42 H 8.834313 4.505986 2.589167 5.989950 6.016245 43 H 7.291839 2.556634 4.508647 5.761175 5.359280 44 H 4.094786 2.295671 6.138627 3.359554 2.079124 45 H 3.531312 3.836635 6.740430 2.705885 2.048143 46 H 4.207396 4.672469 5.544623 2.582436 5.136145 47 H 3.481065 4.401215 6.593701 3.918597 5.940818 48 H 4.619235 3.528227 4.881587 3.307312 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480324 6.441837 0.000000 9 N 9.224331 11.339591 7.628583 0.000000 10 C 1.319565 1.359512 5.768192 10.032822 0.000000 11 C 2.201651 1.320671 5.661012 11.374859 2.088868 12 C 2.435517 3.602599 3.348177 10.005446 3.474979 13 C 3.281341 4.363572 2.969782 10.016395 4.256142 14 C 4.615343 5.856759 2.477450 10.048907 5.712102 15 C 5.708717 6.853055 3.164476 10.350845 6.722527 16 C 4.747852 6.427216 1.301705 8.885666 6.006982 17 C 6.097665 8.073938 2.308075 7.753214 7.414764 18 C 5.302612 7.401901 1.381215 6.860044 6.610455 19 C 8.297958 10.464717 6.488040 1.157927 9.188271 20 C 5.691408 7.916735 2.466481 5.385889 6.925687 21 C 6.608811 8.853359 3.731773 4.830893 7.807536 22 C 7.330376 9.584616 4.877061 3.508253 8.427999 23 C 7.241088 9.463452 5.082470 2.596093 8.246295 24 C 6.413637 8.592242 4.250742 3.508555 7.413897 25 C 5.582876 7.776364 2.869326 4.832105 6.708952 26 C 3.968107 4.256290 4.434193 11.372064 4.565787 27 C 4.310888 4.309631 5.216640 11.585030 4.639620 28 C 5.374822 4.839120 6.565107 12.913733 5.453282 29 C 6.067253 5.297951 7.223640 13.977471 6.132257 30 C 5.829158 5.250735 6.683878 13.809333 6.075877 31 C 4.846878 4.747706 5.348165 12.568939 5.340553 32 H 2.099626 2.152036 6.400919 9.769770 1.080737 33 H 3.229959 2.150793 6.133804 12.303017 3.150014 34 H 3.214704 4.975884 1.978539 8.181326 4.337538 35 H 5.108553 6.101406 3.321216 10.943636 6.142867 36 H 6.974013 8.972862 3.350899 7.706298 8.280131 37 H 6.979105 9.173007 4.068952 5.637105 8.202468 38 H 8.164575 10.402099 5.836388 3.487595 9.234493 39 H 6.665249 8.738618 4.893300 3.488200 7.544702 40 H 5.159822 7.246200 2.520743 5.647900 6.256371 41 H 4.110454 4.391628 4.985143 10.808858 4.448991 42 H 7.003760 6.004659 8.298734 14.987759 6.940095 43 H 6.625938 5.928618 7.431463 14.701754 6.849217 44 H 3.264236 3.971108 4.035027 10.905868 4.128825 45 H 2.521488 4.196607 2.733606 9.136767 3.756164 46 H 5.583317 6.871481 2.968432 9.613112 6.584645 47 H 6.623795 7.853588 3.464596 10.531459 7.699783 48 H 6.029629 6.830792 4.169471 11.308889 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754998 2.547381 1.559964 0.000000 15 C 5.827248 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483360 17 C 7.216281 4.762566 4.810633 3.914175 4.677922 18 C 6.680890 4.355683 4.268613 3.669747 4.344312 19 C 10.414655 8.933235 8.936900 8.922543 9.254943 20 C 7.408175 5.334071 5.287153 4.936561 5.475496 21 C 8.397253 6.366974 6.524166 6.143346 6.765280 22 C 9.284160 7.446856 7.594032 7.342822 7.879627 23 C 9.285342 7.636652 7.628381 7.536963 7.918431 24 C 8.402719 6.804482 6.607834 6.599999 6.859479 25 C 7.418279 5.607357 5.350854 5.237089 5.548827 26 C 3.205122 2.506567 1.523982 2.531170 3.006495 27 C 3.592867 3.568772 2.536965 3.623759 3.675424 28 C 4.221190 4.698788 3.806975 4.768891 4.683821 29 C 4.521316 5.054415 4.348111 5.121330 5.137445 30 C 4.214174 4.367913 3.843129 4.414493 4.679891 31 C 3.558521 3.090518 2.553830 3.112256 3.643533 32 H 3.132467 4.460881 5.181550 6.618732 7.568321 33 H 1.081515 2.856864 3.537736 4.810500 5.840028 34 H 4.348834 2.645262 1.931026 2.509668 3.071930 35 H 4.876916 2.762403 2.165313 1.092981 2.159902 36 H 8.138786 5.719134 5.868591 4.950110 5.679095 37 H 8.632593 6.514164 6.807145 6.304161 7.042555 38 H 10.123030 8.306529 8.554117 8.274253 8.860711 39 H 8.657690 7.269009 6.957031 7.080266 7.202160 40 H 6.864995 5.126949 4.638972 4.612781 4.771668 41 H 3.906274 3.820707 2.739666 3.875077 3.819062 42 H 5.344956 6.099434 5.431047 6.173121 6.106528 43 H 4.867295 5.044426 4.688195 5.085136 5.397085 44 H 2.736063 1.091209 2.188959 2.810564 4.234382 45 H 3.312029 1.091441 2.178589 2.765464 4.188989 46 H 6.001381 4.198216 2.769874 2.164876 1.091994 47 H 6.785709 4.710403 3.502152 2.169644 1.092016 48 H 5.788086 4.239790 2.812106 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024276 2.501931 3.721214 1.401046 22 C 5.973085 4.402289 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939356 3.765106 2.455004 2.421152 25 C 4.155710 3.758871 2.487236 3.722141 1.400446 26 C 3.861021 6.236328 5.758808 10.319616 6.777508 27 C 4.886750 7.252600 6.585455 10.596481 7.417819 28 C 6.136801 8.537810 7.935503 11.943770 8.799177 29 C 6.574815 8.974335 8.560633 12.967990 9.573814 30 C 5.854490 8.179336 7.946960 12.750325 9.092491 31 C 4.506585 6.813969 6.585659 11.490552 7.752106 32 H 6.802740 8.040495 7.144873 9.018508 7.253444 33 H 5.688129 7.593699 7.199271 11.311382 8.078080 34 H 2.489415 4.245080 3.229227 7.127258 3.829902 35 H 2.120821 4.259099 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601512 2.936594 37 H 4.818101 2.734911 2.724662 4.588571 2.160815 38 H 6.861870 5.068434 4.649419 2.673550 3.405616 39 H 6.185303 5.879606 4.636445 2.673580 3.405810 40 H 3.776286 4.027387 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337317 9.863996 6.984303 42 H 7.639954 10.041079 9.638746 13.993079 10.647231 43 H 6.488288 8.720008 8.631021 13.624687 9.850625 44 H 3.342989 5.069735 4.941458 9.816824 6.063074 45 H 2.571644 3.923331 3.505792 8.053029 4.429464 46 H 2.756881 4.791195 4.174122 8.553932 5.068634 47 H 2.695086 4.494740 4.395865 9.426961 5.581252 48 H 3.437677 5.711749 5.399181 10.229340 6.521011 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038238 9.086641 9.048543 7.955429 6.740470 27 C 8.739128 9.657199 9.422711 8.216069 7.123689 28 C 10.121037 11.043089 10.790942 9.565958 8.494051 29 C 10.854808 11.875934 11.752523 10.585844 9.433804 30 C 10.305432 11.423942 11.461825 10.391296 9.153618 31 C 8.942469 10.082128 10.175674 9.154099 7.887126 32 H 8.053403 8.508890 8.218393 7.430850 6.913974 33 H 9.089868 10.064475 10.129250 9.234748 8.168167 34 H 5.155112 6.041653 5.872947 4.756777 3.573887 35 H 6.798187 8.069734 8.394606 7.545764 6.169699 36 H 2.924862 4.245396 5.261177 5.279971 4.283651 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409612 3.875935 39 H 3.875708 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875735 3.392127 2.145329 1.083807 41 H 8.326859 9.130265 8.762105 7.500385 6.509259 42 H 11.934109 12.945638 12.796110 11.610060 10.478245 43 H 11.013390 12.183954 12.307542 11.286146 10.016451 44 H 7.009628 8.170400 8.489809 7.732955 6.498110 45 H 5.364745 6.456083 6.741633 6.029207 4.846720 46 H 6.425434 7.411106 7.280400 6.125319 4.893918 47 H 6.780620 7.934282 8.075967 7.110781 5.798521 48 H 7.825701 8.926548 8.915963 7.805390 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533506 5.463553 6.245180 7.015536 7.070508 33 H 3.044805 3.539022 3.907049 3.884098 3.429571 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022187 4.969727 5.021709 4.065967 36 H 7.287381 8.326589 9.605353 10.008498 9.167024 37 H 8.326554 9.166237 10.530200 11.147879 10.474785 38 H 10.060560 10.676130 12.062251 12.863701 12.365097 39 H 8.192062 8.270476 9.572239 10.686554 10.632287 40 H 5.931013 6.198426 7.549258 8.540953 8.353847 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969182 4.034986 45 H 3.457247 4.471189 5.688342 6.113774 5.417535 46 H 3.347477 3.694254 4.800375 5.516677 5.290040 47 H 4.007627 4.731025 5.656759 5.990231 5.435544 48 H 2.667863 3.178202 3.938774 4.281113 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972035 4.165193 0.000000 34 H 4.434412 4.966290 4.925183 0.000000 35 H 2.796647 7.125230 4.720383 3.515221 0.000000 36 H 7.805753 8.861659 8.518152 5.285763 5.201913 37 H 9.093259 8.518350 9.254922 5.684127 6.805430 38 H 11.009676 9.277393 10.904750 7.065685 8.938829 39 H 9.467750 7.466263 9.520677 5.037354 8.088533 40 H 7.143641 6.519942 7.581285 2.783162 5.628338 41 H 3.371841 5.124931 4.127980 3.185735 4.516322 42 H 3.388286 7.773951 4.646110 6.937072 6.028471 43 H 2.134547 7.863781 3.942478 6.556776 4.534102 44 H 2.799663 5.165072 2.694384 3.631111 2.580063 45 H 4.099121 4.604427 3.798657 2.526054 3.094572 46 H 4.288522 7.319735 6.177163 2.624147 3.062930 47 H 4.442094 8.545831 6.759376 3.894073 2.514813 48 H 3.111749 7.776599 5.647122 3.725560 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304730 0.000000 38 H 4.709152 2.464197 0.000000 39 H 6.294383 4.960130 4.302277 0.000000 40 H 4.753660 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866646 10.172179 7.450069 5.536473 42 H 11.070709 12.230964 13.937746 11.671766 9.566068 43 H 9.655806 11.097035 13.091890 11.581393 9.260986 44 H 5.955774 7.009072 8.972989 8.261381 6.070444 45 H 4.829069 5.474535 7.277518 6.600987 4.538301 46 H 5.804386 6.861059 8.438323 6.353456 4.009289 47 H 5.388504 6.968917 8.867577 7.527548 5.133046 48 H 6.710701 8.105477 9.918257 8.070907 5.680727 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484777 5.966491 4.506680 0.000000 45 H 4.552398 7.169194 6.066691 1.778073 0.000000 46 H 3.522739 6.479691 6.126835 4.755437 4.377611 47 H 4.896005 6.910721 6.020195 4.915417 4.848547 48 H 3.518278 5.183668 4.622097 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722498 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932153801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000053 -0.000012 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 3.89D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2386 2217. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000273 -0.000002849 -0.000001200 2 9 -0.000000956 -0.000001343 -0.000000280 3 9 0.000001102 0.000002904 0.000000878 4 8 0.000000435 0.000000908 0.000000186 5 7 -0.000002110 0.000000862 0.000000827 6 7 -0.000001885 0.000001239 0.000001157 7 7 -0.000002947 0.000002070 0.000001723 8 7 0.000000507 -0.000001087 -0.000000766 9 7 0.000001217 0.000001174 0.000000120 10 6 -0.000002776 0.000002464 0.000001710 11 6 -0.000002342 0.000001195 0.000001164 12 6 -0.000001535 -0.000000452 0.000000267 13 6 -0.000000101 0.000000054 -0.000000110 14 6 0.000000477 -0.000001283 -0.000000558 15 6 0.000001912 -0.000000788 -0.000000872 16 6 0.000000403 -0.000001426 -0.000000795 17 6 0.000000079 -0.000002527 -0.000001154 18 6 0.000000405 -0.000001525 -0.000000566 19 6 0.000001060 0.000000906 -0.000000115 20 6 0.000000702 -0.000000928 -0.000000568 21 6 0.000000238 -0.000001495 -0.000000595 22 6 0.000000591 -0.000001013 -0.000000586 23 6 0.000000920 0.000000175 -0.000000182 24 6 0.000001381 0.000000673 0.000000212 25 6 0.000001234 0.000000223 -0.000000231 26 6 -0.000000023 0.000000429 0.000000232 27 6 0.000000546 0.000001538 0.000000442 28 6 0.000000446 0.000001848 0.000000738 29 6 0.000000112 0.000001161 0.000000427 30 6 -0.000000474 0.000000066 0.000000140 31 6 -0.000000481 -0.000000277 0.000000130 32 1 -0.000002850 0.000002947 0.000001994 33 1 -0.000002600 0.000000761 0.000001068 34 1 0.000000490 0.000000522 0.000000159 35 1 0.000000140 -0.000001722 -0.000000758 36 1 0.000000033 -0.000003252 -0.000001357 37 1 -0.000000308 -0.000002266 -0.000000870 38 1 0.000000027 -0.000001306 -0.000000596 39 1 0.000001778 0.000001595 0.000000136 40 1 0.000001526 0.000000607 -0.000000240 41 1 0.000000878 0.000002065 0.000000576 42 1 0.000000104 0.000001500 0.000000577 43 1 -0.000000818 -0.000000483 0.000000011 44 1 -0.000001865 -0.000000861 0.000000102 45 1 -0.000001425 -0.000000551 0.000000237 46 1 0.000002254 -0.000000202 -0.000000715 47 1 0.000002273 -0.000001638 -0.000001316 48 1 0.000001950 -0.000000614 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000092 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 75 107 139 DE= -4.32D-11 DEPred=-1.58D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00237 0.00348 0.00426 0.00558 Eigenvalues --- 0.00715 0.01002 0.01114 0.01305 0.01633 Eigenvalues --- 0.01755 0.01826 0.01935 0.02094 0.02106 Eigenvalues --- 0.02150 0.02158 0.02184 0.02194 0.02202 Eigenvalues --- 0.02206 0.02213 0.02229 0.02235 0.02255 Eigenvalues --- 0.02265 0.02269 0.02278 0.02338 0.02424 Eigenvalues --- 0.02497 0.03011 0.03445 0.03819 0.04510 Eigenvalues --- 0.04704 0.04889 0.05164 0.05525 0.05575 Eigenvalues --- 0.05673 0.05832 0.06567 0.06954 0.07236 Eigenvalues --- 0.07743 0.08435 0.08802 0.09456 0.12832 Eigenvalues --- 0.14284 0.14936 0.15512 0.15955 0.15975 Eigenvalues --- 0.15981 0.15996 0.16000 0.16004 0.16010 Eigenvalues --- 0.16018 0.16039 0.16216 0.17691 0.17837 Eigenvalues --- 0.19114 0.20100 0.21744 0.21952 0.22019 Eigenvalues --- 0.22856 0.22922 0.23107 0.23292 0.23912 Eigenvalues --- 0.24342 0.24539 0.24633 0.24894 0.25027 Eigenvalues --- 0.25101 0.25311 0.25621 0.25820 0.27518 Eigenvalues --- 0.27743 0.29411 0.30386 0.30897 0.31432 Eigenvalues --- 0.33443 0.33913 0.34234 0.34569 0.34606 Eigenvalues --- 0.34689 0.34833 0.35002 0.35395 0.35478 Eigenvalues --- 0.35496 0.35519 0.35549 0.35587 0.35655 Eigenvalues --- 0.35828 0.35971 0.36157 0.36434 0.37591 Eigenvalues --- 0.38734 0.40041 0.40288 0.42544 0.42659 Eigenvalues --- 0.43165 0.43610 0.45674 0.45855 0.45992 Eigenvalues --- 0.46777 0.46973 0.47204 0.47558 0.48081 Eigenvalues --- 0.48648 0.49878 0.50226 0.51717 0.52381 Eigenvalues --- 0.52966 0.53714 0.54568 0.56368 0.60100 Eigenvalues --- 0.64570 0.67873 1.30092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.79330995D-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: 0.27860 0.72140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 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-0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 -0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02603 -0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 -0.00000 0.00000 -0.00000 -3.13602 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000115 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.908885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947499 6.664926 2 9 0 -2.011510 10.803125 2.889729 3 9 0 2.350450 9.529482 -0.057380 4 8 0 1.107031 8.410686 4.442221 5 7 0 1.134153 11.170709 5.057504 6 7 0 2.182705 10.901442 5.860910 7 7 0 2.701710 12.555635 4.412710 8 7 0 -0.483063 7.355936 6.490664 9 7 0 3.712679 4.224958 12.039358 10 6 0 3.095466 11.756063 5.439313 11 6 0 1.462188 12.153002 4.199067 12 6 0 -0.086758 10.392943 5.137922 13 6 0 -0.044991 9.172810 4.182697 14 6 0 -1.330238 8.307946 4.366111 15 6 0 -1.303554 7.079361 3.446961 16 6 0 -1.463246 7.860833 5.798743 17 6 0 -2.194694 7.255969 8.035828 18 6 0 -0.875997 7.013152 7.769670 19 6 0 2.938074 4.698259 11.320492 20 6 0 0.107475 6.424443 8.696818 21 6 0 -0.142968 6.372064 10.074303 22 6 0 0.779624 5.803862 10.938407 23 6 0 1.975763 5.285746 10.427666 24 6 0 2.242377 5.340172 9.055322 25 6 0 1.310151 5.907464 8.199270 26 6 0 0.061083 9.664469 2.744108 27 6 0 1.175301 9.353181 1.965820 28 6 0 1.265850 9.842503 0.671820 29 6 0 0.286648 10.641019 0.103427 30 6 0 -0.829847 10.957611 0.870882 31 6 0 -0.920228 10.467496 2.162847 32 1 0 4.075889 11.808846 5.890951 33 1 0 0.774530 12.537141 3.457960 34 1 0 0.973781 7.975262 5.303788 35 1 0 -2.195496 8.928228 4.118755 36 1 0 -2.751207 7.051476 8.938388 37 1 0 -1.057040 6.792665 10.479355 38 1 0 0.584438 5.766445 12.004047 39 1 0 3.171348 4.937371 8.667864 40 1 0 1.505772 5.947112 7.134001 41 1 0 1.965619 8.736379 2.373624 42 1 0 0.400014 11.002649 -0.911409 43 1 0 -1.629125 11.578418 0.483678 44 1 0 -0.935033 11.038160 4.903696 45 1 0 -0.171309 10.052916 6.171593 46 1 0 -0.415622 6.478934 3.655561 47 1 0 -2.191418 6.465173 3.611188 48 1 0 -1.283089 7.385993 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455265 3.837912 5.507726 2.827903 0.000000 6 N 5.987568 5.140917 6.077546 3.061636 1.348119 7 N 7.641782 5.254065 5.409499 4.441224 2.188838 8 N 2.555509 5.214019 7.458550 2.799466 4.384270 9 N 9.343828 12.639396 13.278732 9.056832 10.180301 10 C 7.260361 5.787027 5.977152 4.017414 2.082106 11 C 6.584026 3.950077 5.078307 3.766986 1.345147 12 C 4.072464 2.987857 5.803164 2.416293 1.449831 13 C 4.022174 2.863021 4.882992 1.405468 2.479369 14 C 2.842628 2.978214 5.882762 2.440620 3.840138 15 C 3.723288 3.831204 5.624522 2.928121 5.027464 16 C 1.734123 4.173731 7.184903 2.957839 4.272141 17 C 1.716959 6.252856 9.556527 5.014855 5.939430 18 C 2.539534 6.282285 8.832020 4.117938 5.355542 19 C 8.188715 11.525864 12.375055 8.027792 9.185410 20 C 3.984517 7.575304 9.555531 4.800611 6.068419 21 C 4.696666 8.645453 10.901258 6.118727 7.058774 22 C 6.071688 9.877464 11.715591 7.007365 7.969552 23 C 6.755366 10.156787 11.317503 6.807753 8.011226 24 C 6.293533 9.271135 10.030121 5.656657 7.155827 25 C 4.977565 7.949350 9.075985 4.519159 6.132162 26 C 5.240816 2.369259 3.620463 2.355752 2.961763 27 C 6.417433 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036242 4.584289 29 C 7.801848 3.615423 2.349607 4.946974 5.053882 30 C 6.868934 2.344342 3.607701 4.795080 4.629311 31 C 5.549072 1.353477 4.062833 3.679102 3.618568 32 H 8.065707 6.861140 6.599642 4.739243 3.123406 33 H 6.731932 3.330423 4.887448 4.255226 2.134246 34 H 4.165581 4.768276 5.749169 0.974498 3.208934 35 H 2.834422 2.249354 6.202196 3.358447 4.122686 36 H 2.452827 7.155997 10.634437 6.078566 6.864791 37 H 4.417733 8.636969 11.407188 6.614241 7.305140 38 H 6.771104 10.732096 12.757635 8.027847 8.818317 39 H 7.120632 9.729128 9.894000 5.846484 7.485944 40 H 4.918527 7.346155 8.078541 3.670677 5.633463 41 H 6.582502 4.511691 2.585902 2.263260 3.717595 42 H 8.834306 4.505986 2.589167 5.989951 6.016239 43 H 7.291827 2.556634 4.508647 5.761175 5.359274 44 H 4.094747 2.295672 6.138630 3.359553 2.079124 45 H 3.531281 3.836638 6.740427 2.705882 2.048143 46 H 4.207413 4.672471 5.544631 2.582436 5.136147 47 H 3.481095 4.401215 6.593704 3.918597 5.940818 48 H 4.619251 3.528231 4.881589 3.307309 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480349 6.441858 0.000000 9 N 9.224396 11.339665 7.628583 0.000000 10 C 1.319565 1.359512 5.768217 10.032900 0.000000 11 C 2.201651 1.320671 5.661030 11.374918 2.088868 12 C 2.435518 3.602599 3.348191 10.005478 3.474979 13 C 3.281341 4.363574 2.969789 10.016409 4.256143 14 C 4.615346 5.856760 2.477449 10.048906 5.712104 15 C 5.708718 6.853057 3.164464 10.350822 6.722529 16 C 4.747855 6.427216 1.301705 8.885667 6.006984 17 C 6.097653 8.073922 2.308075 7.753214 7.414751 18 C 5.302625 7.401911 1.381215 6.860044 6.610468 19 C 8.298018 10.464783 6.488040 1.157927 9.188343 20 C 5.691439 7.916764 2.466481 5.385889 6.925720 21 C 6.608835 8.853382 3.731774 4.830892 7.807562 22 C 7.330412 9.584653 4.877062 3.508253 8.428040 23 C 7.241142 9.463508 5.082470 2.596093 8.246357 24 C 6.413701 8.592307 4.250741 3.508556 7.413969 25 C 5.582930 7.776416 2.869324 4.832105 6.709011 26 C 3.968103 4.256287 4.434197 11.372076 4.565783 27 C 4.310882 4.309629 5.216644 11.585039 4.639616 28 C 5.374815 4.839115 6.565110 12.913741 5.453274 29 C 6.067245 5.297942 7.223643 13.977481 6.132248 30 C 5.829151 5.250725 6.683882 13.809345 6.075868 31 C 4.846872 4.747698 5.348170 12.568953 5.340546 32 H 2.099626 2.152036 6.400946 9.769861 1.080737 33 H 3.229959 2.150793 6.133817 12.303068 3.150014 34 H 3.214719 4.975899 1.978543 8.181335 4.337554 35 H 5.108554 6.101403 3.321218 10.943639 6.142867 36 H 6.973995 8.972838 3.350900 7.706298 8.280111 37 H 6.979115 9.173016 4.068954 5.637104 8.202479 38 H 8.164606 10.402131 5.836389 3.487595 9.234528 39 H 6.665324 8.738697 4.893299 3.488201 7.544790 40 H 5.159883 7.246259 2.520740 5.647900 6.256437 41 H 4.110449 4.391630 4.985146 10.808865 4.448989 42 H 7.003752 6.004649 8.298737 14.987769 6.940084 43 H 6.625931 5.928606 7.431466 14.701768 6.849207 44 H 3.264236 3.971107 4.035037 10.905898 4.128824 45 H 2.521489 4.196607 2.733623 9.136800 3.756164 46 H 5.583319 6.871486 2.968416 9.613082 6.584650 47 H 6.623797 7.853589 3.464581 10.531428 7.699786 48 H 6.029627 6.830791 4.169460 11.308865 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754997 2.547381 1.559965 0.000000 15 C 5.827248 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956854 2.518796 1.506663 2.483360 17 C 7.216263 4.762548 4.810626 3.914175 4.677930 18 C 6.680896 4.355684 4.268614 3.669746 4.344307 19 C 10.414708 8.933265 8.936912 8.922541 9.254921 20 C 7.408198 5.334085 5.287159 4.936560 5.475484 21 C 8.397271 6.366984 6.524170 6.143346 6.765271 22 C 9.284190 7.446873 7.594039 7.342822 7.879613 23 C 9.285387 7.636678 7.628391 7.536961 7.918411 24 C 8.402771 6.804513 6.607847 6.599997 6.859455 25 C 7.418321 5.607382 5.350865 5.237086 5.548806 26 C 3.205120 2.506567 1.523982 2.531171 3.006497 27 C 3.592867 3.568771 2.536965 3.623760 3.675426 28 C 4.221187 4.698787 3.806975 4.768892 4.683824 29 C 4.521310 5.054415 4.348111 5.121331 5.137448 30 C 4.214166 4.367913 3.843128 4.414493 4.679894 31 C 3.558514 3.090518 2.553830 3.112256 3.643535 32 H 3.132467 4.460882 5.181551 6.618734 7.568324 33 H 1.081515 2.856864 3.537737 4.810496 5.840027 34 H 4.348846 2.645267 1.931027 2.509665 3.071922 35 H 4.876912 2.762403 2.165313 1.092981 2.159902 36 H 8.138761 5.719111 5.868582 4.950110 5.679106 37 H 8.632598 6.514166 6.807146 6.304163 7.042552 38 H 10.123056 8.306544 8.554123 8.274254 8.860699 39 H 8.657754 7.269045 6.957047 7.080263 7.202132 40 H 6.865042 5.126978 4.638986 4.612776 4.771643 41 H 3.906276 3.820707 2.739667 3.875078 3.819065 42 H 5.344950 6.099434 5.431046 6.173121 6.106532 43 H 4.867286 5.044426 4.688195 5.085136 5.397087 44 H 2.736063 1.091209 2.188959 2.810561 4.234380 45 H 3.312029 1.091442 2.178589 2.765466 4.188989 46 H 6.001384 4.198216 2.769875 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239790 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024276 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455047 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939357 3.765106 2.455004 2.421152 25 C 4.155709 3.758872 2.487236 3.722141 1.400446 26 C 3.861020 6.236322 5.758809 10.319626 6.777513 27 C 4.886750 7.252597 6.585456 10.596488 7.417822 28 C 6.136801 8.537807 7.935504 11.943777 8.799180 29 C 6.574814 8.974331 8.560633 12.967999 9.573817 30 C 5.854489 8.179329 7.946960 12.750336 9.092495 31 C 4.506583 6.813962 6.585659 11.490564 7.752111 32 H 6.802744 8.040486 7.144890 9.018592 7.253481 33 H 5.688124 7.593678 7.199273 11.311428 8.078098 34 H 2.489413 4.245075 3.229227 7.127266 3.829905 35 H 2.120821 4.259098 4.328715 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601513 2.936595 37 H 4.818104 2.734910 2.724663 4.588571 2.160815 38 H 6.861871 5.068434 4.649419 2.673550 3.405616 39 H 6.185301 5.879607 4.636445 2.673580 3.405810 40 H 3.776283 4.027387 2.685766 4.597589 2.150692 41 H 4.924950 7.180556 6.337318 9.864002 6.984306 42 H 7.639953 10.041075 9.638746 13.993088 10.647234 43 H 6.488286 8.720000 8.631021 13.624699 9.850629 44 H 3.342981 5.069712 4.941456 9.816852 6.063084 45 H 2.571642 3.923311 3.505795 8.053060 4.429480 46 H 2.756881 4.791203 4.174114 8.553903 5.068617 47 H 2.695088 4.494754 4.395860 9.426932 5.581237 48 H 3.437677 5.711756 5.399177 10.229318 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038242 9.086646 9.048552 7.955439 6.740479 27 C 8.739130 9.657202 9.422718 8.216077 7.123697 28 C 10.121038 11.043091 10.790948 9.565966 8.494057 29 C 10.854810 11.875938 11.752531 10.585853 9.433811 30 C 10.305436 11.423949 11.461834 10.391306 9.153625 31 C 8.942473 10.082135 10.175684 9.154110 7.887134 32 H 8.053433 8.508937 8.218464 7.430932 6.914041 33 H 9.089883 10.064500 10.129289 9.234793 8.168202 34 H 5.155112 6.041656 5.872954 4.756789 3.573898 35 H 6.798191 8.069738 8.394608 7.545765 6.169699 36 H 2.924861 4.245396 5.261178 5.279973 4.283653 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145329 1.083807 41 H 8.326859 9.130266 8.762110 7.500394 6.509267 42 H 11.934112 12.945642 12.796117 11.610068 10.478251 43 H 11.013395 12.183962 12.307552 11.286156 10.016458 44 H 7.009636 8.170414 8.489833 7.732981 6.498131 45 H 5.364756 6.456102 6.741660 6.029239 4.846748 46 H 6.425419 7.411086 7.280373 6.125289 4.893891 47 H 6.780610 7.934266 8.075941 7.110750 5.798493 48 H 7.825692 8.926535 8.915944 7.805366 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533501 5.463547 6.245170 7.015525 7.070498 33 H 3.044804 3.539025 3.907050 3.884095 3.429564 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742965 4.022187 4.969727 5.021708 4.065965 36 H 7.287374 8.326585 9.605349 10.008492 9.167016 37 H 8.326555 9.166236 10.530199 11.147879 10.474787 38 H 10.060565 10.676132 12.062253 12.863705 12.365103 39 H 8.192075 8.270488 9.572250 10.686565 10.632299 40 H 5.931023 6.198436 7.549267 8.540960 8.353855 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990461 4.917546 4.969185 4.034989 45 H 3.457247 4.471188 5.688340 6.113774 5.417536 46 H 3.347481 3.694260 4.800381 5.516683 5.290044 47 H 4.007628 4.731027 5.656761 5.990233 5.435545 48 H 2.667864 3.178203 3.938776 4.281116 3.911059 31 32 33 34 35 31 C 0.000000 32 H 6.376454 0.000000 33 H 2.972028 4.165193 0.000000 34 H 4.434412 4.966307 4.925193 0.000000 35 H 2.796646 7.125231 4.720377 3.515220 0.000000 36 H 7.805743 8.861641 8.518124 5.285757 5.201911 37 H 9.093262 8.518362 9.254926 5.684124 6.805436 38 H 11.009683 9.277434 10.904772 7.065687 8.938834 39 H 9.467762 7.466365 9.520731 5.037369 8.088532 40 H 7.143649 6.520015 7.581324 2.783179 5.628335 41 H 3.371841 5.124927 4.127986 3.185734 4.516322 42 H 3.388286 7.773938 4.646107 6.937072 6.028470 43 H 2.134547 7.863770 3.942469 6.556776 4.534100 44 H 2.799665 5.165072 2.694383 3.631114 2.580061 45 H 4.099122 4.604427 3.798657 2.526057 3.094577 46 H 4.288526 7.319741 6.177166 2.624136 3.062930 47 H 4.442095 8.545835 6.759372 3.894065 2.514812 48 H 3.111752 7.776598 5.647120 3.725551 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304726 0.000000 38 H 4.709150 2.464196 0.000000 39 H 6.294385 4.960129 4.302276 0.000000 40 H 4.753662 4.298181 4.959722 2.479204 0.000000 41 H 8.257328 8.866644 10.172179 7.450080 5.536485 42 H 11.070703 12.230965 13.937750 11.671776 9.566075 43 H 9.655796 11.097039 13.091898 11.581405 9.260993 44 H 5.955744 7.009073 8.973002 8.261413 6.070466 45 H 4.829044 5.474538 7.277534 6.601024 4.538332 46 H 5.804397 6.861051 8.438305 6.353421 4.009257 47 H 5.388523 6.968916 8.867564 7.527510 5.133012 48 H 6.710711 8.105474 9.918246 8.070878 5.680702 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484779 5.966494 4.506683 0.000000 45 H 4.552396 7.169193 6.066693 1.778073 0.000000 46 H 3.522745 6.479698 6.126840 4.755436 4.377608 47 H 4.896008 6.910723 6.020196 4.915414 4.848548 48 H 3.518278 5.183671 4.622101 4.442301 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928382660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000031 0.000011 -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 2909. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000041 -0.000002979 -0.000001250 2 9 -0.000000980 -0.000001318 -0.000000269 3 9 0.000001048 0.000002883 0.000000896 4 8 0.000000411 0.000000859 0.000000203 5 7 -0.000001963 0.000000718 0.000000926 6 7 -0.000002109 0.000001395 0.000001093 7 7 -0.000002807 0.000002157 0.000001653 8 7 0.000000599 -0.000000850 -0.000000467 9 7 0.000001303 0.000001243 0.000000137 10 6 -0.000002702 0.000002265 0.000001703 11 6 -0.000002553 0.000001172 0.000001270 12 6 -0.000001401 -0.000000276 0.000000301 13 6 -0.000000063 0.000000013 -0.000000004 14 6 0.000000521 -0.000001151 -0.000000636 15 6 0.000001868 -0.000000838 -0.000000862 16 6 0.000000478 -0.000001525 -0.000000744 17 6 0.000000164 -0.000002673 -0.000001156 18 6 0.000000465 -0.000001506 -0.000000802 19 6 0.000001064 0.000000803 -0.000000011 20 6 0.000000621 -0.000000932 -0.000000543 21 6 0.000000200 -0.000001469 -0.000000674 22 6 0.000000449 -0.000000953 -0.000000488 23 6 0.000000962 0.000000202 -0.000000204 24 6 0.000001399 0.000000736 -0.000000002 25 6 0.000001189 0.000000198 -0.000000250 26 6 -0.000000023 0.000000408 0.000000216 27 6 0.000000523 0.000001483 0.000000443 28 6 0.000000499 0.000001858 0.000000640 29 6 0.000000076 0.000001176 0.000000474 30 6 -0.000000431 0.000000098 0.000000144 31 6 -0.000000486 -0.000000253 0.000000039 32 1 -0.000002814 0.000002938 0.000001988 33 1 -0.000002609 0.000000816 0.000001036 34 1 0.000000489 0.000000547 0.000000114 35 1 0.000000113 -0.000001720 -0.000000763 36 1 0.000000025 -0.000003303 -0.000001373 37 1 -0.000000295 -0.000002286 -0.000000867 38 1 0.000000038 -0.000001307 -0.000000564 39 1 0.000001825 0.000001603 0.000000143 40 1 0.000001531 0.000000594 -0.000000199 41 1 0.000000864 0.000002025 0.000000587 42 1 0.000000117 0.000001505 0.000000588 43 1 -0.000000802 -0.000000460 0.000000036 44 1 -0.000001855 -0.000000890 0.000000126 45 1 -0.000001475 -0.000000566 0.000000188 46 1 0.000002266 -0.000000203 -0.000000714 47 1 0.000002275 -0.000001638 -0.000001313 48 1 0.000001944 -0.000000603 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001251 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 0.000000048 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 75 107 140 DE= 1.46D-11 DEPred=-3.91D-11 R=-3.72D-01 Trust test=-3.72D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00214 0.00246 0.00368 0.00468 0.00538 Eigenvalues --- 0.00716 0.01018 0.01100 0.01338 0.01635 Eigenvalues --- 0.01744 0.01824 0.01927 0.02095 0.02110 Eigenvalues --- 0.02149 0.02154 0.02177 0.02186 0.02202 Eigenvalues --- 0.02206 0.02213 0.02230 0.02235 0.02254 Eigenvalues --- 0.02262 0.02269 0.02278 0.02338 0.02424 Eigenvalues --- 0.02498 0.02994 0.03251 0.03847 0.04493 Eigenvalues --- 0.04698 0.04885 0.05209 0.05471 0.05562 Eigenvalues --- 0.05664 0.05855 0.06557 0.06984 0.07253 Eigenvalues --- 0.07503 0.07785 0.08807 0.09313 0.12760 Eigenvalues --- 0.14273 0.14990 0.15462 0.15952 0.15975 Eigenvalues --- 0.15978 0.15996 0.16000 0.16004 0.16010 Eigenvalues --- 0.16014 0.16035 0.16217 0.17563 0.17838 Eigenvalues --- 0.19015 0.20157 0.21875 0.21991 0.22075 Eigenvalues --- 0.22856 0.22944 0.23207 0.23380 0.23910 Eigenvalues --- 0.24359 0.24492 0.24606 0.24844 0.25023 Eigenvalues --- 0.25059 0.25313 0.25602 0.25805 0.27443 Eigenvalues --- 0.27855 0.29346 0.30236 0.30950 0.31307 Eigenvalues --- 0.33443 0.33800 0.34267 0.34569 0.34609 Eigenvalues --- 0.34632 0.34916 0.35009 0.35390 0.35474 Eigenvalues --- 0.35495 0.35510 0.35546 0.35572 0.35607 Eigenvalues --- 0.35830 0.35979 0.36155 0.36337 0.37466 Eigenvalues --- 0.38671 0.39777 0.40306 0.42545 0.42661 Eigenvalues --- 0.43255 0.43559 0.45668 0.45856 0.46040 Eigenvalues --- 0.46749 0.46950 0.47157 0.47445 0.48077 Eigenvalues --- 0.48539 0.49584 0.50220 0.50530 0.52360 Eigenvalues --- 0.52997 0.53721 0.54477 0.56398 0.60108 Eigenvalues --- 0.64554 0.67884 1.30032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.53030310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13734637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 -0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11259 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23695 0.00000 0.00000 -0.00001 -0.00001 1.23694 D6 -0.88286 -0.00000 0.00000 -0.00001 -0.00001 -0.88287 D7 -2.98105 0.00000 0.00000 -0.00001 -0.00001 -2.98106 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 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-3.11092 D102 0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.095762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947459 6.664915 2 9 0 -2.011508 10.803139 2.889734 3 9 0 2.350433 9.529466 -0.057389 4 8 0 1.107022 8.410680 4.442217 5 7 0 1.134172 11.170696 5.057507 6 7 0 2.182716 10.901419 5.860918 7 7 0 2.701751 12.555596 4.412711 8 7 0 -0.483064 7.355953 6.490669 9 7 0 3.712694 4.225001 12.039365 10 6 0 3.095491 11.756026 5.439322 11 6 0 1.462224 12.152979 4.199065 12 6 0 -0.086749 10.392946 5.137922 13 6 0 -0.044995 9.172812 4.182697 14 6 0 -1.330247 8.307958 4.366115 15 6 0 -1.303580 7.079377 3.446958 16 6 0 -1.463253 7.860837 5.798745 17 6 0 -2.194708 7.255929 8.035816 18 6 0 -0.876003 7.013145 7.769667 19 6 0 2.938086 4.698293 11.320498 20 6 0 0.107474 6.424448 8.696818 21 6 0 -0.142992 6.372023 10.074297 22 6 0 0.779604 5.803830 10.938403 23 6 0 1.975771 5.285771 10.427670 24 6 0 2.242408 5.340244 9.055332 25 6 0 1.310177 5.907525 8.199279 26 6 0 0.061078 9.664471 2.744107 27 6 0 1.175291 9.353175 1.965816 28 6 0 1.265839 9.842495 0.671814 29 6 0 0.286639 10.641016 0.103424 30 6 0 -0.829851 10.957616 0.870883 31 6 0 -0.920231 10.467504 2.162850 32 1 0 4.075913 11.808797 5.890964 33 1 0 0.774576 12.537122 3.457952 34 1 0 0.973775 7.975264 5.303788 35 1 0 -2.195502 8.928248 4.118767 36 1 0 -2.751224 7.051416 8.938369 37 1 0 -1.057087 6.792579 10.479344 38 1 0 0.584400 5.766377 12.004038 39 1 0 3.171401 4.937487 8.667881 40 1 0 1.505818 5.947209 7.134015 41 1 0 1.965607 8.736369 2.373617 42 1 0 0.400003 11.002643 -0.911413 43 1 0 -1.629127 11.578426 0.483681 44 1 0 -0.935015 11.038174 4.903692 45 1 0 -0.171308 10.052921 6.171593 46 1 0 -0.415651 6.478942 3.655549 47 1 0 -2.191447 6.465195 3.611188 48 1 0 -1.283120 7.386014 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828287 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660530 4.226026 4.800438 0.000000 5 N 5.455304 3.837921 5.507729 2.827898 0.000000 6 N 5.987597 5.140925 6.077561 3.061636 1.348119 7 N 7.641823 5.254082 5.409499 4.441212 2.188838 8 N 2.555509 5.214016 7.458547 2.799461 4.384253 9 N 9.343828 12.639389 13.278726 9.056826 10.180266 10 C 7.260394 5.787039 5.977166 4.017408 2.082106 11 C 6.584070 3.950092 5.078300 3.766974 1.345147 12 C 4.072504 2.987859 5.803163 2.416294 1.449831 13 C 4.022190 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882761 2.440620 3.840137 15 C 3.723263 3.831196 5.624518 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252873 9.556529 5.014861 5.939458 18 C 2.539534 6.282291 8.832020 4.117939 5.355544 19 C 8.188716 11.525858 12.375050 8.027787 9.185378 20 C 3.984517 7.575305 9.555529 4.800609 6.068407 21 C 4.696665 8.645466 10.901269 6.118740 7.058795 22 C 6.071687 9.877473 11.715601 7.007375 7.969561 23 C 6.755366 10.156782 11.317499 6.807748 8.011198 24 C 6.293535 9.271118 10.030102 5.656635 7.155765 25 C 4.977567 7.949333 9.075965 4.519134 6.132102 26 C 5.240829 2.369259 3.620463 2.355752 2.961766 27 C 6.417440 3.621010 2.346358 2.650570 3.586590 28 C 7.575752 4.072224 1.343901 4.036242 4.584294 29 C 7.801857 3.615423 2.349607 4.946974 5.053890 30 C 6.868948 2.344342 3.607701 4.795080 4.629321 31 C 5.549088 1.353477 4.062833 3.679102 3.618575 32 H 8.065736 6.861153 6.599661 4.739238 3.123406 33 H 6.731980 3.330440 4.887427 4.255212 2.134246 34 H 4.165588 4.768275 5.749170 0.974499 3.208920 35 H 2.834426 2.249353 6.202199 3.358447 4.122685 36 H 2.452827 7.156018 10.634439 6.078573 6.864828 37 H 4.417731 8.636995 11.407212 6.614266 7.305193 38 H 6.771102 10.732112 12.757654 8.027865 8.818345 39 H 7.120634 9.729101 9.893967 5.846449 7.485853 40 H 4.918529 7.346125 8.078504 3.670627 5.633367 41 H 6.582506 4.511692 2.585901 2.263260 3.717593 42 H 8.834314 4.505986 2.589167 5.989950 6.016249 43 H 7.291842 2.556634 4.508647 5.761175 5.359286 44 H 4.094802 2.295670 6.138623 3.359553 2.079124 45 H 3.531321 3.836634 6.740430 2.705887 2.048143 46 H 4.207389 4.672463 5.544622 2.582439 5.136146 47 H 3.481055 4.401208 6.593701 3.918599 5.940818 48 H 4.619229 3.528218 4.881587 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480324 6.441836 0.000000 9 N 9.224349 11.339607 7.628583 0.000000 10 C 1.319565 1.359512 5.768191 10.032839 0.000000 11 C 2.201651 1.320671 5.661012 11.374875 2.088868 12 C 2.435517 3.602599 3.348181 10.005461 3.474979 13 C 3.281342 4.363570 2.969784 10.016402 4.256142 14 C 4.615343 5.856758 2.477451 10.048909 5.712101 15 C 5.708719 6.853053 3.164477 10.350842 6.722528 16 C 4.747852 6.427216 1.301705 8.885667 6.006981 17 C 6.097673 8.073950 2.308075 7.753215 7.414772 18 C 5.302618 7.401908 1.381215 6.860045 6.610460 19 C 8.297974 10.464730 6.488041 1.157927 9.188286 20 C 5.691417 7.916743 2.466481 5.385890 6.925694 21 C 6.608851 8.853400 3.731776 4.830892 7.807576 22 C 7.330415 9.584657 4.877064 3.508253 8.428040 23 C 7.241102 9.463464 5.082470 2.596093 8.246308 24 C 6.413620 8.592220 4.250739 3.508555 7.413875 25 C 5.582852 7.776337 2.869322 4.832105 6.708924 26 C 3.968110 4.256289 4.434193 11.372069 4.565791 27 C 4.310892 4.309626 5.216640 11.585033 4.639623 28 C 5.374829 4.839119 6.565106 12.913735 5.453289 29 C 6.067261 5.297956 7.223640 13.977475 6.132267 30 C 5.829166 5.250743 6.683879 13.809339 6.075887 31 C 4.846883 4.747711 5.348166 12.568946 5.340560 32 H 2.099626 2.152036 6.400917 9.769787 1.080737 33 H 3.229959 2.150793 6.133804 12.303031 3.150014 34 H 3.214704 4.975878 1.978538 8.181329 4.337535 35 H 5.108551 6.101405 3.321216 10.943638 6.142866 36 H 6.974023 8.972877 3.350899 7.706299 8.280143 37 H 6.979165 9.173072 4.068958 5.637104 8.202531 38 H 8.164631 10.402159 5.836392 3.487595 9.234553 39 H 6.665210 8.738571 4.893296 3.488200 7.544655 40 H 5.159764 7.246139 2.520735 5.647900 6.256309 41 H 4.110456 4.391618 4.985143 10.808859 4.448990 42 H 7.003770 6.004666 8.298734 14.987763 6.940107 43 H 6.625947 5.928629 7.431463 14.701761 6.849229 44 H 3.264235 3.971108 4.035035 10.905887 4.128824 45 H 2.521487 4.196608 2.733612 9.136787 3.756163 46 H 5.583321 6.871479 2.968434 9.613109 6.584647 47 H 6.623796 7.853586 3.464597 10.531454 7.699784 48 H 6.029631 6.830789 4.169472 11.308887 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956861 2.518798 1.506663 2.483359 17 C 7.216295 4.762579 4.810637 3.914175 4.677916 18 C 6.680898 4.355693 4.268617 3.669747 4.344309 19 C 10.414668 8.933250 8.936906 8.922544 9.254940 20 C 7.408185 5.334083 5.287158 4.936561 5.475494 21 C 8.397293 6.367008 6.524183 6.143351 6.765274 22 C 9.284198 7.446888 7.594048 7.342826 7.879621 23 C 9.285355 7.636667 7.628386 7.536964 7.918428 24 C 8.402701 6.804476 6.607826 6.599996 6.859481 25 C 7.418256 5.607345 5.350843 5.237085 5.548830 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592859 3.568771 2.536965 3.623760 3.675424 28 C 4.221185 4.698787 3.806975 4.768891 4.683819 29 C 4.521317 5.054416 4.348111 5.121329 5.137440 30 C 4.214178 4.367914 3.843129 4.414491 4.679884 31 C 3.558524 3.090518 2.553830 3.112255 3.643527 32 H 3.132467 4.460881 5.181551 6.618731 7.568323 33 H 1.081515 2.856864 3.537730 4.810496 5.840020 34 H 4.348828 2.645262 1.931026 2.509668 3.071934 35 H 4.876915 2.762400 2.165313 1.092981 2.159902 36 H 8.138802 5.719148 5.868596 4.950109 5.679088 37 H 8.632654 6.514214 6.807173 6.304170 7.042546 38 H 10.123086 8.306572 8.554140 8.274259 8.860702 39 H 8.657651 7.268988 6.957015 7.080261 7.202165 40 H 6.864941 5.126913 4.638945 4.612772 4.771677 41 H 3.906262 3.820706 2.739667 3.875079 3.819066 42 H 5.344958 6.099435 5.431047 6.173119 6.106522 43 H 4.867303 5.044427 4.688195 5.085134 5.397077 44 H 2.736064 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178590 2.765463 4.188990 46 H 6.001377 4.198218 2.769875 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169643 1.092016 48 H 5.788080 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789797 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722141 1.400446 26 C 3.861022 6.236331 5.758811 10.319621 6.777512 27 C 4.886750 7.252602 6.585457 10.596483 7.417821 28 C 6.136800 8.537812 7.935504 11.943772 8.799178 29 C 6.574814 8.974337 8.560635 12.967994 9.573816 30 C 5.854490 8.179339 7.946962 12.750330 9.092494 31 C 4.506586 6.813974 6.585663 11.490558 7.752110 32 H 6.802738 8.040502 7.144878 9.018523 7.253450 33 H 5.688131 7.593714 7.199280 11.311395 8.078089 34 H 2.489413 4.245080 3.229228 7.127261 3.829903 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673579 3.405810 40 H 3.776281 4.027392 2.685767 4.597589 2.150692 41 H 4.924950 7.180558 6.337318 9.863997 6.984304 42 H 7.639953 10.041081 9.638747 13.993082 10.647232 43 H 6.488288 8.720012 8.631025 13.624693 9.850629 44 H 3.342996 5.069754 4.941473 9.816842 6.063089 45 H 2.571647 3.923345 3.505806 8.053048 4.429480 46 H 2.756880 4.791189 4.174119 8.553929 5.068631 47 H 2.695085 4.494731 4.395861 9.426956 5.581248 48 H 3.437676 5.711744 5.399179 10.229338 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038254 9.086655 9.048547 7.955420 6.740459 27 C 8.739142 9.657212 9.422713 8.216058 7.123676 28 C 10.121050 11.043101 10.790944 9.565946 8.494038 29 C 10.854823 11.875948 11.752526 10.585834 9.433792 30 C 10.305448 11.423958 11.461829 10.391288 9.153607 31 C 8.942486 10.082144 10.175679 9.154092 7.887116 32 H 8.053443 8.508932 8.218405 7.430825 6.913944 33 H 9.089906 10.064512 10.129262 9.234731 8.168146 34 H 5.155124 6.041664 5.872950 4.756768 3.573874 35 H 6.798193 8.069739 8.394607 7.545761 6.169695 36 H 2.924855 4.245392 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326871 9.130276 8.762106 7.500373 6.509246 42 H 11.934124 12.945652 12.796113 11.610049 10.478233 43 H 11.013407 12.183971 12.307548 11.286138 10.016441 44 H 7.009666 8.170435 8.489827 7.732952 6.498103 45 H 5.364784 6.456120 6.741651 6.029204 4.846712 46 H 6.425426 7.411098 7.280397 6.125323 4.893923 47 H 6.780606 7.934269 8.075963 7.110787 5.798530 48 H 7.825697 8.926544 8.915961 7.805391 6.523560 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463559 6.245189 7.015549 7.070519 33 H 3.044796 3.539006 3.907035 3.884091 3.429571 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022190 4.969729 5.021710 4.065967 36 H 7.287385 8.326591 9.605355 10.008501 9.167028 37 H 8.326580 9.166260 10.530223 11.147904 10.474812 38 H 10.060582 10.676150 12.062271 12.863723 12.365121 39 H 8.192043 8.270455 9.572218 10.686534 10.632269 40 H 5.930986 6.198398 7.549230 8.540926 8.353822 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990455 4.917539 4.969179 4.034984 45 H 3.457247 4.471190 5.688342 6.113775 5.417535 46 H 3.347475 3.694254 4.800372 5.516671 5.290033 47 H 4.007626 4.731026 5.656757 5.990225 5.435537 48 H 2.667861 3.178203 3.938772 4.281106 3.911046 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972033 4.165193 0.000000 34 H 4.434412 4.966288 4.925175 0.000000 35 H 2.796647 7.125229 4.720383 3.515220 0.000000 36 H 7.805758 8.861668 8.518170 5.285763 5.201912 37 H 9.093287 8.518413 9.254983 5.684146 6.805440 38 H 11.009700 9.277455 10.904804 7.065702 8.938836 39 H 9.467733 7.466211 9.520640 5.037337 8.088527 40 H 7.143617 6.519876 7.581234 2.783129 5.628329 41 H 3.371841 5.124933 4.127962 3.185736 4.516325 42 H 3.388286 7.773965 4.646104 6.937072 6.028472 43 H 2.134547 7.863794 3.942483 6.556776 4.534101 44 H 2.799660 5.165071 2.694385 3.631112 2.580062 45 H 4.099121 4.604426 3.798658 2.526056 3.094568 46 H 4.288517 7.319739 6.177154 2.624153 3.062930 47 H 4.442088 8.545833 6.759369 3.894076 2.514813 48 H 3.111741 7.776603 5.647111 3.725564 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959721 2.479204 0.000000 41 H 8.257332 8.866668 10.172197 7.450047 5.536443 42 H 11.070711 12.230989 13.937768 11.671746 9.566042 43 H 9.655810 11.097064 13.091915 11.581376 9.260963 44 H 5.955794 7.009128 8.973036 8.261365 6.070414 45 H 4.829084 5.474591 7.277566 6.600971 4.538268 46 H 5.804379 6.861048 8.438312 6.353464 4.009303 47 H 5.388493 6.968896 8.867558 7.527561 5.133067 48 H 6.710695 8.105471 9.918251 8.070910 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966488 4.506679 0.000000 45 H 4.552399 7.169195 6.066692 1.778074 0.000000 46 H 3.522742 6.479684 6.126827 4.755438 4.377614 47 H 4.896009 6.910715 6.020186 4.915416 4.848547 48 H 3.518284 5.183660 4.622085 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928484959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000002 -0.000014 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 3.55D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3522 3380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1480. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000029 -0.000002893 -0.000001225 2 9 -0.000000966 -0.000001322 -0.000000285 3 9 0.000001034 0.000002899 0.000000899 4 8 0.000000472 0.000000850 0.000000232 5 7 -0.000002000 0.000000814 0.000000806 6 7 -0.000002036 0.000001430 0.000001327 7 7 -0.000003089 0.000002236 0.000001767 8 7 0.000000560 -0.000000906 -0.000000569 9 7 0.000001322 0.000001220 0.000000164 10 6 -0.000002537 0.000002124 0.000001578 11 6 -0.000002511 0.000001205 0.000001110 12 6 -0.000001451 -0.000000252 0.000000270 13 6 -0.000000163 -0.000000088 0.000000081 14 6 0.000000561 -0.000001059 -0.000000613 15 6 0.000001782 -0.000000857 -0.000000899 16 6 0.000000468 -0.000001572 -0.000000745 17 6 0.000000185 -0.000002637 -0.000001131 18 6 0.000000481 -0.000001521 -0.000000717 19 6 0.000001049 0.000000815 -0.000000022 20 6 0.000000599 -0.000000895 -0.000000626 21 6 0.000000174 -0.000001458 -0.000000592 22 6 0.000000302 -0.000000846 -0.000000441 23 6 0.000001076 0.000000154 -0.000000178 24 6 0.000001338 0.000000738 -0.000000123 25 6 0.000001279 0.000000160 -0.000000299 26 6 0.000000007 0.000000369 0.000000097 27 6 0.000000480 0.000001463 0.000000511 28 6 0.000000552 0.000001850 0.000000615 29 6 0.000000098 0.000001185 0.000000428 30 6 -0.000000435 0.000000111 0.000000220 31 6 -0.000000508 -0.000000255 0.000000004 32 1 -0.000002797 0.000002940 0.000002022 33 1 -0.000002536 0.000000821 0.000001108 34 1 0.000000485 0.000000554 0.000000057 35 1 0.000000131 -0.000001749 -0.000000749 36 1 0.000000008 -0.000003290 -0.000001376 37 1 -0.000000258 -0.000002284 -0.000000843 38 1 0.000000036 -0.000001273 -0.000000527 39 1 0.000001849 0.000001552 0.000000111 40 1 0.000001545 0.000000547 -0.000000174 41 1 0.000000849 0.000002030 0.000000600 42 1 0.000000126 0.000001507 0.000000587 43 1 -0.000000826 -0.000000456 0.000000043 44 1 -0.000001870 -0.000000933 0.000000203 45 1 -0.000001472 -0.000000572 0.000000153 46 1 0.000002299 -0.000000199 -0.000000713 47 1 0.000002326 -0.000001622 -0.000001324 48 1 0.000001953 -0.000000636 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 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 0.000000145 RMS 0.000000033 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -3.64D-11 DEPred=-2.10D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00214 0.00246 0.00368 0.00468 0.00538 Eigenvalues --- 0.00716 0.01018 0.01100 0.01338 0.01635 Eigenvalues --- 0.01744 0.01824 0.01927 0.02095 0.02110 Eigenvalues --- 0.02149 0.02154 0.02177 0.02186 0.02202 Eigenvalues --- 0.02206 0.02213 0.02230 0.02235 0.02254 Eigenvalues --- 0.02262 0.02269 0.02278 0.02338 0.02424 Eigenvalues --- 0.02498 0.02994 0.03251 0.03847 0.04493 Eigenvalues --- 0.04698 0.04885 0.05209 0.05471 0.05562 Eigenvalues --- 0.05664 0.05855 0.06557 0.06984 0.07253 Eigenvalues --- 0.07503 0.07785 0.08807 0.09313 0.12760 Eigenvalues --- 0.14273 0.14990 0.15462 0.15952 0.15975 Eigenvalues --- 0.15978 0.15996 0.16000 0.16004 0.16010 Eigenvalues --- 0.16014 0.16035 0.16217 0.17563 0.17838 Eigenvalues --- 0.19015 0.20157 0.21875 0.21991 0.22075 Eigenvalues --- 0.22856 0.22944 0.23207 0.23380 0.23910 Eigenvalues --- 0.24359 0.24492 0.24606 0.24844 0.25023 Eigenvalues --- 0.25059 0.25313 0.25602 0.25805 0.27443 Eigenvalues --- 0.27855 0.29346 0.30236 0.30950 0.31307 Eigenvalues --- 0.33443 0.33800 0.34267 0.34569 0.34609 Eigenvalues --- 0.34632 0.34916 0.35009 0.35390 0.35474 Eigenvalues --- 0.35495 0.35510 0.35546 0.35572 0.35607 Eigenvalues --- 0.35830 0.35979 0.36155 0.36337 0.37466 Eigenvalues --- 0.38671 0.39777 0.40306 0.42545 0.42661 Eigenvalues --- 0.43255 0.43559 0.45668 0.45856 0.46040 Eigenvalues --- 0.46749 0.46950 0.47157 0.47445 0.48077 Eigenvalues --- 0.48539 0.49584 0.50220 0.50530 0.52360 Eigenvalues --- 0.52997 0.53721 0.54477 0.56398 0.60108 Eigenvalues --- 0.64554 0.67884 1.30032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.50599696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13734625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.083088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947481 6.664922 2 9 0 -2.011507 10.803134 2.889733 3 9 0 2.350439 9.529471 -0.057386 4 8 0 1.107026 8.410681 4.442218 5 7 0 1.134164 11.170702 5.057505 6 7 0 2.182713 10.901429 5.860912 7 7 0 2.701731 12.555615 4.412709 8 7 0 -0.483064 7.355945 6.490667 9 7 0 3.712687 4.224981 12.039362 10 6 0 3.095480 11.756043 5.439315 11 6 0 1.462206 12.152990 4.199065 12 6 0 -0.086752 10.392944 5.137922 13 6 0 -0.044993 9.172810 4.182697 14 6 0 -1.330243 8.307952 4.366113 15 6 0 -1.303569 7.079370 3.446960 16 6 0 -1.463249 7.860836 5.798744 17 6 0 -2.194701 7.255951 8.035823 18 6 0 -0.876000 7.013149 7.769669 19 6 0 2.938080 4.698277 11.320496 20 6 0 0.107474 6.424446 8.696818 21 6 0 -0.142985 6.372035 10.074299 22 6 0 0.779610 5.803838 10.938405 23 6 0 1.975767 5.285759 10.427669 24 6 0 2.242397 5.340217 9.055329 25 6 0 1.310168 5.907504 8.199276 26 6 0 0.061081 9.664469 2.744107 27 6 0 1.175295 9.353176 1.965817 28 6 0 1.265843 9.842497 0.671816 29 6 0 0.286643 10.641017 0.103426 30 6 0 -0.829848 10.957614 0.870883 31 6 0 -0.920229 10.467501 2.162849 32 1 0 4.075904 11.808820 5.890953 33 1 0 0.774552 12.537132 3.457957 34 1 0 0.973777 7.975260 5.303787 35 1 0 -2.195499 8.928239 4.118761 36 1 0 -2.751216 7.051449 8.938379 37 1 0 -1.057072 6.792606 10.479348 38 1 0 0.584411 5.766397 12.004041 39 1 0 3.171382 4.937445 8.667875 40 1 0 1.505803 5.947176 7.134011 41 1 0 1.965611 8.736370 2.373619 42 1 0 0.400008 11.002646 -0.911412 43 1 0 -1.629125 11.578425 0.483681 44 1 0 -0.935022 11.038166 4.903696 45 1 0 -0.171305 10.052916 6.171594 46 1 0 -0.415638 6.478939 3.655554 47 1 0 -2.191434 6.465184 3.611189 48 1 0 -1.283108 7.386004 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828275 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660527 4.226026 4.800438 0.000000 5 N 5.455284 3.837915 5.507728 2.827901 0.000000 6 N 5.987583 5.140919 6.077553 3.061637 1.348119 7 N 7.641802 5.254071 5.409502 4.441220 2.188838 8 N 2.555509 5.214018 7.458549 2.799464 4.384262 9 N 9.343828 12.639392 13.278729 9.056829 10.180283 10 C 7.260378 5.787031 5.977159 4.017412 2.082106 11 C 6.584047 3.950082 5.078306 3.766982 1.345147 12 C 4.072483 2.987858 5.803164 2.416294 1.449831 13 C 4.022182 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723276 3.831201 5.624519 2.928122 5.027464 16 C 1.734123 4.173733 7.184902 2.957839 4.272143 17 C 1.716959 6.252864 9.556528 5.014858 5.939444 18 C 2.539534 6.282288 8.832020 4.117939 5.355543 19 C 8.188716 11.525860 12.375054 8.027790 9.185393 20 C 3.984517 7.575304 9.555530 4.800610 6.068413 21 C 4.696666 8.645461 10.901266 6.118737 7.058791 22 C 6.071687 9.877470 11.715599 7.007373 7.969562 23 C 6.755366 10.156784 11.317502 6.807751 8.011212 24 C 6.293535 9.271124 10.030110 5.656643 7.155790 25 C 4.977567 7.949338 9.075973 4.519143 6.132125 26 C 5.240822 2.369259 3.620463 2.355752 2.961765 27 C 6.417436 3.621010 2.346358 2.650570 3.586590 28 C 7.575748 4.072224 1.343901 4.036242 4.584292 29 C 7.801852 3.615423 2.349607 4.946974 5.053885 30 C 6.868941 2.344342 3.607701 4.795080 4.629315 31 C 5.549080 1.353477 4.062833 3.679102 3.618570 32 H 8.065722 6.861144 6.599651 4.739242 3.123406 33 H 6.731955 3.330429 4.887442 4.255221 2.134246 34 H 4.165584 4.768276 5.749169 0.974498 3.208929 35 H 2.834424 2.249354 6.202197 3.358447 4.122685 36 H 2.452827 7.156007 10.634438 6.078570 6.864809 37 H 4.417731 8.636987 11.407205 6.614259 7.305178 38 H 6.771102 10.732107 12.757649 8.027860 8.818339 39 H 7.120634 9.729110 9.893980 5.846461 7.485888 40 H 4.918530 7.346135 8.078517 3.670644 5.633402 41 H 6.582504 4.511691 2.585901 2.263260 3.717596 42 H 8.834310 4.505986 2.589167 5.989950 6.016244 43 H 7.291834 2.556634 4.508647 5.761175 5.359279 44 H 4.094772 2.295671 6.138628 3.359554 2.079124 45 H 3.531301 3.836637 6.740429 2.705884 2.048142 46 H 4.207402 4.672467 5.544624 2.582436 5.136146 47 H 3.481075 4.401214 6.593702 3.918597 5.940818 48 H 4.619240 3.528226 4.881588 3.307312 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480337 6.441848 0.000000 9 N 9.224372 11.339636 7.628583 0.000000 10 C 1.319565 1.359512 5.768205 10.032870 0.000000 11 C 2.201651 1.320671 5.661021 11.374896 2.088868 12 C 2.435517 3.602599 3.348185 10.005468 3.474979 13 C 3.281342 4.363573 2.969787 10.016405 4.256143 14 C 4.615345 5.856759 2.477450 10.048908 5.712103 15 C 5.708719 6.853055 3.164471 10.350833 6.722529 16 C 4.747854 6.427216 1.301705 8.885667 6.006983 17 C 6.097664 8.073936 2.308075 7.753215 7.414763 18 C 5.302623 7.401910 1.381215 6.860045 6.610466 19 C 8.297996 10.464757 6.488041 1.157927 9.188315 20 C 5.691429 7.916754 2.466481 5.385890 6.925708 21 C 6.608851 8.853399 3.731776 4.830893 7.807578 22 C 7.330421 9.584662 4.877064 3.508253 8.428048 23 C 7.241122 9.463487 5.082470 2.596092 8.246333 24 C 6.413653 8.592257 4.250739 3.508555 7.413915 25 C 5.582883 7.776370 2.869322 4.832105 6.708960 26 C 3.968106 4.256288 4.434195 11.372072 4.565787 27 C 4.310887 4.309629 5.216642 11.585036 4.639620 28 C 5.374821 4.839118 6.565108 12.913738 5.453281 29 C 6.067252 5.297948 7.223642 13.977478 6.132256 30 C 5.829157 5.250732 6.683880 13.809342 6.075876 31 C 4.846876 4.747703 5.348168 12.568949 5.340551 32 H 2.099626 2.152036 6.400933 9.769825 1.080737 33 H 3.229959 2.150793 6.133811 12.303049 3.150014 34 H 3.214713 4.975891 1.978540 8.181332 4.337547 35 H 5.108553 6.101403 3.321217 10.943639 6.142866 36 H 6.974010 8.972857 3.350899 7.706300 8.280128 37 H 6.979154 9.173057 4.068957 5.637104 8.202520 38 H 8.164629 10.402156 5.836391 3.487595 9.234553 39 H 6.665254 8.738623 4.893297 3.488200 7.544709 40 H 5.159808 7.246185 2.520736 5.647899 6.256358 41 H 4.110453 4.391628 4.985145 10.808862 4.448991 42 H 7.003759 6.004657 8.298735 14.987766 6.940094 43 H 6.625937 5.928615 7.431465 14.701764 6.849215 44 H 3.264236 3.971108 4.035034 10.905890 4.128824 45 H 2.521488 4.196607 2.733616 9.136790 3.756163 46 H 5.583320 6.871483 2.968426 9.613097 6.584648 47 H 6.623797 7.853588 3.464588 10.531441 7.699785 48 H 6.029630 6.830791 4.169467 11.308878 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827247 3.914048 2.551042 1.534591 0.000000 16 C 5.435058 2.956856 2.518797 1.506663 2.483360 17 C 7.216278 4.762563 4.810631 3.914175 4.677923 18 C 6.680897 4.355688 4.268616 3.669747 4.344308 19 C 10.414688 8.933256 8.936909 8.922543 9.254932 20 C 7.408191 5.334083 5.287158 4.936561 5.475489 21 C 8.397288 6.367000 6.524180 6.143349 6.765272 22 C 9.284200 7.446883 7.594046 7.342825 7.879617 23 C 9.285371 7.636671 7.628389 7.536963 7.918421 24 C 8.402730 6.804488 6.607834 6.599996 6.859470 25 C 7.418282 5.607357 5.350850 5.237085 5.548820 26 C 3.205120 2.506567 1.523982 2.531170 3.006495 27 C 3.592865 3.568772 2.536965 3.623760 3.675425 28 C 4.221188 4.698788 3.806975 4.768891 4.683821 29 C 4.521314 5.054416 4.348111 5.121330 5.137444 30 C 4.214171 4.367913 3.843128 4.414492 4.679890 31 C 3.558518 3.090518 2.553830 3.112256 3.643532 32 H 3.132467 4.460881 5.181551 6.618733 7.568324 33 H 1.081515 2.856864 3.537734 4.810497 5.840024 34 H 4.348839 2.645265 1.931026 2.509666 3.071927 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138780 5.719128 5.868588 4.950109 5.679098 37 H 8.632637 6.514199 6.807165 6.304168 7.042548 38 H 10.123080 8.306563 8.554135 8.274258 8.860700 39 H 8.657692 7.269007 6.957026 7.080261 7.202151 40 H 6.864979 5.126934 4.638959 4.612773 4.771664 41 H 3.906273 3.820707 2.739667 3.875078 3.819064 42 H 5.344954 6.099435 5.431046 6.173120 6.106527 43 H 4.867292 5.044426 4.688195 5.085135 5.397083 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091442 2.178589 2.765465 4.188989 46 H 6.001381 4.198216 2.769874 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722141 1.400446 26 C 3.861021 6.236326 5.758810 10.319624 6.777512 27 C 4.886750 7.252599 6.585457 10.596486 7.417822 28 C 6.136800 8.537809 7.935504 11.943775 8.799179 29 C 6.574814 8.974334 8.560634 12.967997 9.573817 30 C 5.854490 8.179334 7.946961 12.750333 9.092494 31 C 4.506585 6.813967 6.585661 11.490561 7.752111 32 H 6.802742 8.040495 7.144885 9.018559 7.253468 33 H 5.688127 7.593695 7.199276 11.311411 8.078093 34 H 2.489413 4.245077 3.229227 7.127264 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601513 2.936596 37 H 4.818106 2.734905 2.724663 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879609 4.636445 2.673580 3.405810 40 H 3.776282 4.027392 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.864000 6.984305 42 H 7.639953 10.041078 9.638747 13.993085 10.647233 43 H 6.488287 8.720006 8.631023 13.624696 9.850629 44 H 3.342987 5.069730 4.941462 9.816844 6.063084 45 H 2.571644 3.923327 3.505799 8.053051 4.429478 46 H 2.756881 4.791197 4.174118 8.553918 5.068625 47 H 2.695086 4.494742 4.395860 9.426944 5.581241 48 H 3.437677 5.711750 5.399178 10.229330 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038251 9.086653 9.048550 7.955427 6.740466 27 C 8.739139 9.657210 9.422716 8.216065 7.123683 28 C 10.121047 11.043099 10.790946 9.565954 8.494045 29 C 10.854819 11.875946 11.752529 10.585841 9.433799 30 C 10.305445 11.423956 11.461832 10.391295 9.153614 31 C 8.942482 10.082141 10.175681 9.154098 7.887122 32 H 8.053448 8.508944 8.218436 7.430871 6.913985 33 H 9.089900 10.064511 10.129275 9.234757 8.168168 34 H 5.155121 6.041663 5.872952 4.756776 3.573883 35 H 6.798193 8.069739 8.394608 7.545762 6.169696 36 H 2.924856 4.245393 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326868 9.130274 8.762109 7.500381 6.509253 42 H 11.934121 12.945650 12.796115 11.610057 10.478239 43 H 11.013403 12.183969 12.307550 11.286145 10.016446 44 H 7.009653 8.170426 8.489827 7.732960 6.498109 45 H 5.364774 6.456113 6.741653 6.029214 4.846721 46 H 6.425423 7.411093 7.280388 6.125309 4.893911 47 H 6.780605 7.934265 8.075952 7.110771 5.798514 48 H 7.825695 8.926540 8.915954 7.805381 6.523551 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533505 5.463553 6.245179 7.015535 7.070506 33 H 3.044802 3.539019 3.907046 3.884095 3.429567 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022188 4.969727 5.021709 4.065966 36 H 7.287379 8.326588 9.605352 10.008496 9.167021 37 H 8.326573 9.166253 10.530216 11.147897 10.474804 38 H 10.060577 10.676145 12.062266 12.863718 12.365116 39 H 8.192054 8.270467 9.572229 10.686545 10.632280 40 H 5.930999 6.198411 7.549243 8.540938 8.353833 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347477 3.694255 4.800375 5.516676 5.290038 47 H 4.007627 4.731026 5.656759 5.990230 5.435543 48 H 2.667863 3.178203 3.938774 4.281112 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376459 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966300 4.925186 0.000000 35 H 2.796647 7.125230 4.720379 3.515220 0.000000 36 H 7.805750 8.861656 8.518145 5.285760 5.201911 37 H 9.093279 8.518404 9.254964 5.684141 6.805440 38 H 11.009695 9.277459 10.904796 7.065698 8.938836 39 H 9.467743 7.466274 9.520677 5.037348 8.088528 40 H 7.143628 6.519930 7.581268 2.783145 5.628331 41 H 3.371841 5.124931 4.127978 3.185735 4.516323 42 H 3.388286 7.773949 4.646107 6.937072 6.028471 43 H 2.134547 7.863779 3.942474 6.556776 4.534101 44 H 2.799664 5.165072 2.694384 3.631113 2.580061 45 H 4.099122 4.604426 3.798657 2.526056 3.094573 46 H 4.288520 7.319740 6.177160 2.624143 3.062930 47 H 4.442093 8.545834 6.759372 3.894069 2.514813 48 H 3.111748 7.776601 5.647117 3.725557 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866661 10.172192 7.450059 5.536457 42 H 11.070707 12.230982 13.937763 11.671757 9.566054 43 H 9.655802 11.097056 13.091910 11.581386 9.260973 44 H 5.955765 7.009106 8.973022 8.261380 6.070429 45 H 4.829063 5.474573 7.277555 6.600987 4.538286 46 H 5.804389 6.861049 8.438309 6.353446 4.009285 47 H 5.388508 6.968901 8.867557 7.527539 5.133046 48 H 6.710703 8.105472 9.918249 8.070897 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966493 4.506683 0.000000 45 H 4.552397 7.169194 6.066693 1.778073 0.000000 46 H 3.522741 6.479690 6.126833 4.755436 4.377610 47 H 4.896007 6.910720 6.020193 4.915415 4.848547 48 H 3.518281 5.183666 4.622094 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722496 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928647225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000007 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 543. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000072 -0.000003015 -0.000001238 2 9 -0.000001003 -0.000001302 -0.000000261 3 9 0.000001020 0.000002892 0.000000913 4 8 0.000000412 0.000000880 0.000000217 5 7 -0.000002123 0.000000701 0.000000959 6 7 -0.000002074 0.000001452 0.000001109 7 7 -0.000002836 0.000002118 0.000001729 8 7 0.000000633 -0.000000779 -0.000000529 9 7 0.000001223 0.000001288 0.000000129 10 6 -0.000002624 0.000002291 0.000001646 11 6 -0.000002461 0.000001149 0.000001199 12 6 -0.000001365 -0.000000245 0.000000308 13 6 -0.000000064 -0.000000014 0.000000004 14 6 0.000000537 -0.000001090 -0.000000596 15 6 0.000001858 -0.000000879 -0.000000874 16 6 0.000000423 -0.000001562 -0.000000757 17 6 0.000000121 -0.000002698 -0.000001148 18 6 0.000000447 -0.000001505 -0.000000757 19 6 0.000001385 0.000000627 0.000000149 20 6 0.000000620 -0.000000937 -0.000000502 21 6 0.000000194 -0.000001459 -0.000000699 22 6 0.000000245 -0.000000870 -0.000000464 23 6 0.000000848 0.000000262 -0.000000236 24 6 0.000001427 0.000000772 -0.000000205 25 6 0.000001171 0.000000201 -0.000000260 26 6 -0.000000005 0.000000415 0.000000193 27 6 0.000000496 0.000001484 0.000000464 28 6 0.000000542 0.000001848 0.000000592 29 6 0.000000069 0.000001175 0.000000486 30 6 -0.000000441 0.000000101 0.000000148 31 6 -0.000000453 -0.000000264 0.000000019 32 1 -0.000002827 0.000002936 0.000001994 33 1 -0.000002624 0.000000815 0.000001028 34 1 0.000000503 0.000000556 0.000000111 35 1 0.000000122 -0.000001747 -0.000000756 36 1 0.000000031 -0.000003318 -0.000001385 37 1 -0.000000285 -0.000002316 -0.000000870 38 1 0.000000042 -0.000001335 -0.000000533 39 1 0.000001872 0.000001602 0.000000155 40 1 0.000001546 0.000000601 -0.000000193 41 1 0.000000869 0.000002024 0.000000596 42 1 0.000000123 0.000001505 0.000000586 43 1 -0.000000806 -0.000000457 0.000000039 44 1 -0.000001854 -0.000000895 0.000000127 45 1 -0.000001490 -0.000000577 0.000000189 46 1 0.000002255 -0.000000197 -0.000000716 47 1 0.000002281 -0.000001630 -0.000001315 48 1 0.000001948 -0.000000605 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000082 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 75 107 142 DE= 2.64D-11 DEPred=-4.08D-12 R=-6.46D+00 Trust test=-6.46D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00227 0.00258 0.00395 0.00501 0.00661 Eigenvalues --- 0.00716 0.01036 0.01081 0.01383 0.01636 Eigenvalues --- 0.01742 0.01824 0.01927 0.02095 0.02109 Eigenvalues --- 0.02151 0.02154 0.02176 0.02186 0.02202 Eigenvalues --- 0.02206 0.02213 0.02229 0.02235 0.02253 Eigenvalues --- 0.02263 0.02269 0.02278 0.02339 0.02429 Eigenvalues --- 0.02498 0.02999 0.03287 0.03828 0.04482 Eigenvalues --- 0.04683 0.04909 0.05204 0.05476 0.05562 Eigenvalues --- 0.05661 0.05880 0.06561 0.06985 0.07126 Eigenvalues --- 0.07260 0.07801 0.08811 0.09298 0.12759 Eigenvalues --- 0.14225 0.14967 0.15423 0.15950 0.15975 Eigenvalues --- 0.15980 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16014 0.16034 0.16212 0.17515 0.17840 Eigenvalues --- 0.18971 0.20176 0.21895 0.21988 0.22071 Eigenvalues --- 0.22854 0.22957 0.23200 0.23557 0.23911 Eigenvalues --- 0.24371 0.24472 0.24596 0.24834 0.25022 Eigenvalues --- 0.25054 0.25311 0.25602 0.25800 0.27380 Eigenvalues --- 0.27843 0.29357 0.30188 0.30941 0.31271 Eigenvalues --- 0.33440 0.33728 0.34257 0.34569 0.34607 Eigenvalues --- 0.34617 0.34904 0.35001 0.35385 0.35467 Eigenvalues --- 0.35491 0.35508 0.35545 0.35562 0.35602 Eigenvalues --- 0.35826 0.35980 0.36156 0.36288 0.37420 Eigenvalues --- 0.38657 0.39787 0.40325 0.42546 0.42666 Eigenvalues --- 0.43284 0.43577 0.45654 0.45858 0.46026 Eigenvalues --- 0.46662 0.46927 0.47158 0.47383 0.48073 Eigenvalues --- 0.48391 0.49344 0.50144 0.50466 0.52359 Eigenvalues --- 0.52966 0.53715 0.54438 0.56396 0.60105 Eigenvalues --- 0.64548 0.67884 1.30028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.39831190D-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= 2.26679840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10939 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000036 0.000004 NO Predicted change in Energy=-3.558941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947432 6.664909 2 9 0 -2.011507 10.803150 2.889736 3 9 0 2.350425 9.529453 -0.057392 4 8 0 1.107016 8.410677 4.442216 5 7 0 1.134181 11.170688 5.057512 6 7 0 2.182719 10.901405 5.860929 7 7 0 2.701778 12.555567 4.412714 8 7 0 -0.483067 7.355963 6.490671 9 7 0 3.712707 4.225032 12.039368 10 6 0 3.095505 11.755998 5.439331 11 6 0 1.462248 12.152962 4.199064 12 6 0 -0.086747 10.392948 5.137923 13 6 0 -0.044999 9.172814 4.182698 14 6 0 -1.330254 8.307965 4.366117 15 6 0 -1.303597 7.079388 3.446955 16 6 0 -1.463259 7.860838 5.798745 17 6 0 -2.194717 7.255903 8.035808 18 6 0 -0.876007 7.013140 7.769665 19 6 0 2.938097 4.698319 11.320499 20 6 0 0.107474 6.424451 8.696816 21 6 0 -0.143005 6.372001 10.074292 22 6 0 0.779595 5.803815 10.938399 23 6 0 1.975778 5.285789 10.427671 24 6 0 2.242428 5.340288 9.055336 25 6 0 1.310193 5.907561 8.199282 26 6 0 0.061075 9.664472 2.744108 27 6 0 1.175285 9.353170 1.965815 28 6 0 1.265833 9.842489 0.671813 29 6 0 0.286636 10.641014 0.103424 30 6 0 -0.829851 10.957619 0.870883 31 6 0 -0.920231 10.467509 2.162851 32 1 0 4.075926 11.808762 5.890976 33 1 0 0.774607 12.537109 3.457947 34 1 0 0.973769 7.975264 5.303789 35 1 0 -2.195507 8.928261 4.118774 36 1 0 -2.751236 7.051376 8.938357 37 1 0 -1.057113 6.792531 10.479336 38 1 0 0.584380 5.766342 12.004031 39 1 0 3.171434 4.937557 8.667888 40 1 0 1.505844 5.947264 7.134020 41 1 0 1.965598 8.736360 2.373616 42 1 0 0.400001 11.002640 -0.911415 43 1 0 -1.629125 11.578434 0.483682 44 1 0 -0.935007 11.038182 4.903692 45 1 0 -0.171310 10.052922 6.171594 46 1 0 -0.415669 6.478949 3.655539 47 1 0 -2.191465 6.465208 3.611189 48 1 0 -1.283143 7.386028 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828305 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660535 4.226027 4.800437 0.000000 5 N 5.455327 3.837927 5.507734 2.827895 0.000000 6 N 5.987614 5.140931 6.077574 3.061636 1.348119 7 N 7.641847 5.254092 5.409497 4.441199 2.188839 8 N 2.555509 5.214015 7.458543 2.799456 4.384240 9 N 9.343828 12.639384 13.278716 9.056820 10.180239 10 C 7.260412 5.787048 5.977174 4.017400 2.082106 11 C 6.584097 3.950102 5.078294 3.766962 1.345147 12 C 4.072529 2.987861 5.803165 2.416294 1.449831 13 C 4.022200 2.863023 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723249 3.831192 5.624513 2.928127 5.027464 16 C 1.734123 4.173740 7.184900 2.957838 4.272145 17 C 1.716959 6.252886 9.556528 5.014863 5.939474 18 C 2.539534 6.282296 8.832016 4.117938 5.355543 19 C 8.188716 11.525854 12.375040 8.027780 9.185352 20 C 3.984517 7.575306 9.555523 4.800605 6.068396 21 C 4.696665 8.645474 10.901271 6.118745 7.058802 22 C 6.071686 9.877478 11.715601 7.007377 7.969561 23 C 6.755366 10.156780 11.317490 6.807742 8.011176 24 C 6.293535 9.271108 10.030084 5.656619 7.155724 25 C 4.977568 7.949324 9.075948 4.519117 6.132064 26 C 5.240838 2.369259 3.620463 2.355751 2.961770 27 C 6.417444 3.621010 2.346358 2.650569 3.586593 28 C 7.575757 4.072224 1.343901 4.036241 4.584300 29 C 7.801864 3.615423 2.349607 4.946973 5.053897 30 C 6.868959 2.344342 3.607701 4.795079 4.629328 31 C 5.549101 1.353477 4.062833 3.679102 3.618582 32 H 8.065751 6.861161 6.599673 4.739231 3.123406 33 H 6.732012 3.330451 4.887412 4.255199 2.134246 34 H 4.165591 4.768276 5.749169 0.974499 3.208912 35 H 2.834429 2.249355 6.202201 3.358447 4.122685 36 H 2.452826 7.156034 10.634439 6.078576 6.864849 37 H 4.417730 8.637011 11.407221 6.614278 7.305218 38 H 6.771101 10.732122 12.757659 8.027871 8.818355 39 H 7.120635 9.729085 9.893941 5.846426 7.485796 40 H 4.918532 7.346110 8.078478 3.670596 5.633310 41 H 6.582507 4.511692 2.585901 2.263258 3.717594 42 H 8.834322 4.505986 2.589167 5.989950 6.016257 43 H 7.291855 2.556634 4.508647 5.761175 5.359294 44 H 4.094835 2.295672 6.138622 3.359553 2.079124 45 H 3.531344 3.836634 6.740433 2.705889 2.048142 46 H 4.207377 4.672458 5.544610 2.582441 5.136144 47 H 3.481031 4.401207 6.593697 3.918601 5.940818 48 H 4.619216 3.528211 4.881586 3.307321 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480307 6.441818 0.000000 9 N 9.224312 11.339561 7.628584 0.000000 10 C 1.319565 1.359512 5.768171 10.032790 0.000000 11 C 2.201651 1.320671 5.660999 11.374841 2.088868 12 C 2.435517 3.602599 3.348175 10.005448 3.474979 13 C 3.281343 4.363566 2.969779 10.016395 4.256140 14 C 4.615342 5.856755 2.477451 10.048910 5.712098 15 C 5.708720 6.853047 3.164486 10.350856 6.722525 16 C 4.747849 6.427215 1.301705 8.885668 6.006977 17 C 6.097682 8.073965 2.308074 7.753215 7.414783 18 C 5.302611 7.401903 1.381215 6.860045 6.610451 19 C 8.297938 10.464688 6.488041 1.157927 9.188240 20 C 5.691398 7.916725 2.466481 5.385890 6.925672 21 C 6.608852 8.853403 3.731778 4.830892 7.807576 22 C 7.330408 9.584650 4.877065 3.508253 8.428029 23 C 7.241070 9.463427 5.082471 2.596093 8.246268 24 C 6.413566 8.592159 4.250739 3.508556 7.413810 25 C 5.582801 7.776283 2.869321 4.832105 6.708866 26 C 3.968117 4.256288 4.434190 11.372062 4.565794 27 C 4.310901 4.309622 5.216636 11.585024 4.639627 28 C 5.374841 4.839119 6.565103 12.913726 5.453297 29 C 6.067274 5.297963 7.223637 13.977466 6.132279 30 C 5.829177 5.250753 6.683876 13.809331 6.075899 31 C 4.846891 4.747718 5.348164 12.568940 5.340568 32 H 2.099626 2.152036 6.400895 9.769729 1.080737 33 H 3.229959 2.150793 6.133794 12.303001 3.150014 34 H 3.214695 4.975862 1.978534 8.181323 4.337520 35 H 5.108549 6.101406 3.321215 10.943636 6.142864 36 H 6.974037 8.972899 3.350899 7.706299 8.280159 37 H 6.979187 9.173100 4.068960 5.637104 8.202555 38 H 8.164635 10.402166 5.836393 3.487595 9.234556 39 H 6.665137 8.738487 4.893295 3.488201 7.544567 40 H 5.159693 7.246063 2.520733 5.647900 6.256228 41 H 4.110464 4.391608 4.985138 10.808850 4.448990 42 H 7.003783 6.004674 8.298731 14.987754 6.940120 43 H 6.625958 5.928643 7.431462 14.701754 6.849242 44 H 3.264235 3.971111 4.035032 10.905876 4.128825 45 H 2.521486 4.196609 2.733604 9.136776 3.756163 46 H 5.583322 6.871468 2.968446 9.613128 6.584641 47 H 6.623795 7.853581 3.464605 10.531469 7.699780 48 H 6.029637 6.830786 4.169480 11.308902 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827239 3.914049 2.551043 1.534592 0.000000 16 C 5.435061 2.956865 2.518799 1.506664 2.483359 17 C 7.216313 4.762597 4.810644 3.914175 4.677908 18 C 6.680897 4.355697 4.268618 3.669748 4.344311 19 C 10.414637 8.933237 8.936900 8.922545 9.254953 20 C 7.408172 5.334080 5.287155 4.936562 5.475500 21 C 8.397300 6.367018 6.524189 6.143353 6.765276 22 C 9.284197 7.446893 7.594051 7.342828 7.879626 23 C 9.285328 7.636656 7.628380 7.536965 7.918440 24 C 8.402653 6.804451 6.607812 6.599996 6.859497 25 C 7.418213 5.607321 5.350828 5.237085 5.548845 26 C 3.205115 2.506567 1.523982 2.531170 3.006490 27 C 3.592852 3.568772 2.536965 3.623759 3.675421 28 C 4.221181 4.698789 3.806975 4.768890 4.683814 29 C 4.521319 5.054418 4.348111 5.121329 5.137434 30 C 4.214185 4.367916 3.843129 4.414491 4.679879 31 C 3.558529 3.090520 2.553831 3.112255 3.643523 32 H 3.132467 4.460881 5.181549 6.618728 7.568321 33 H 1.081515 2.856864 3.537725 4.810496 5.840015 34 H 4.348814 2.645260 1.931025 2.509670 3.071941 35 H 4.876917 2.762398 2.165313 1.092981 2.159902 36 H 8.138828 5.719170 5.868603 4.950109 5.679078 37 H 8.632683 6.514239 6.807186 6.304173 7.042544 38 H 10.123096 8.306584 8.554147 8.274262 8.860705 39 H 8.657584 7.268953 6.956994 7.080260 7.202186 40 H 6.864878 5.126875 4.638921 4.612770 4.771699 41 H 3.906250 3.820706 2.739666 3.875078 3.819064 42 H 5.344961 6.099437 5.431047 6.173119 6.106516 43 H 4.867313 5.044429 4.688196 5.085134 5.397070 44 H 2.736068 1.091209 2.188959 2.810567 4.234382 45 H 3.312031 1.091442 2.178590 2.765461 4.188990 46 H 6.001367 4.198219 2.769874 2.164876 1.091994 47 H 6.785702 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239789 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861023 6.236337 5.758811 10.319614 6.777509 27 C 4.886749 7.252604 6.585455 10.596474 7.417816 28 C 6.136800 8.537814 7.935502 11.943763 8.799174 29 C 6.574815 8.974342 8.560634 12.967986 9.573813 30 C 5.854492 8.179347 7.946964 12.750324 9.092493 31 C 4.506588 6.813983 6.585665 11.490552 7.752110 32 H 6.802733 8.040509 7.144865 9.018468 7.253423 33 H 5.688135 7.593736 7.199282 11.311368 8.078082 34 H 2.489413 4.245082 3.229226 7.127255 3.829899 35 H 2.120821 4.259101 4.328715 9.803629 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818109 2.734901 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636446 2.673579 3.405810 40 H 3.776280 4.027395 2.685768 4.597589 2.150692 41 H 4.924947 7.180557 6.337314 9.863988 6.984298 42 H 7.639954 10.041085 9.638747 13.993074 10.647229 43 H 6.488291 8.720021 8.631027 13.624687 9.850629 44 H 3.343005 5.069778 4.941481 9.816833 6.063090 45 H 2.571650 3.923364 3.505810 8.053038 4.429477 46 H 2.756881 4.791183 4.174123 8.553947 5.068642 47 H 2.695082 4.494716 4.395860 9.426970 5.581253 48 H 3.437676 5.711737 5.399181 10.229352 6.521016 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086658 9.048541 7.955406 6.740445 27 C 8.739146 9.657213 9.422706 8.216041 7.123660 28 C 10.121054 11.043102 10.790936 9.565930 8.494022 29 C 10.854828 11.875950 11.752520 10.585819 9.433778 30 C 10.305455 11.423962 11.461824 10.391275 9.153595 31 C 8.942493 10.082148 10.175674 9.154080 7.887105 32 H 8.053439 8.508916 8.218357 7.430750 6.913878 33 H 9.089917 10.064514 10.129240 9.234690 8.168109 34 H 5.155128 6.041666 5.872944 4.756754 3.573857 35 H 6.798193 8.069739 8.394606 7.545758 6.169693 36 H 2.924853 4.245390 5.261180 5.279979 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130276 8.762097 7.500355 6.509228 42 H 11.934129 12.945654 12.796106 11.610034 10.478219 43 H 11.013414 12.183975 12.307543 11.286126 10.016430 44 H 7.009680 8.170443 8.489819 7.732932 6.498084 45 H 5.364796 6.456126 6.741642 6.029181 4.846688 46 H 6.425432 7.411108 7.280414 6.125344 4.893944 47 H 6.780603 7.934271 8.075975 7.110808 5.798550 48 H 7.825700 8.926550 8.915974 7.805407 6.523575 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533515 5.463565 6.245200 7.015563 7.070532 33 H 3.044788 3.538992 3.907023 3.884086 3.429573 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742969 4.022191 4.969731 5.021713 4.065970 36 H 7.287392 8.326594 9.605358 10.008507 9.167038 37 H 8.326593 9.166271 10.530235 11.147917 10.474826 38 H 10.060589 10.676156 12.062277 12.863730 12.365129 39 H 8.192023 8.270432 9.572194 10.686512 10.632249 40 H 5.930963 6.198372 7.549205 8.540904 8.353803 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917538 4.969178 4.034984 45 H 3.457247 4.471191 5.688344 6.113776 5.417536 46 H 3.347469 3.694245 4.800361 5.516660 5.290023 47 H 4.007625 4.731024 5.656754 5.990222 5.435534 48 H 2.667860 3.178204 3.938770 4.281100 3.911038 31 32 33 34 35 31 C 0.000000 32 H 6.376478 0.000000 33 H 2.972035 4.165193 0.000000 34 H 4.434413 4.966273 4.925162 0.000000 35 H 2.796650 7.125227 4.720387 3.515221 0.000000 36 H 7.805769 8.861680 8.518200 5.285765 5.201914 37 H 9.093302 8.518433 9.255014 5.684156 6.805442 38 H 11.009708 9.277455 10.904817 7.065707 8.938836 39 H 9.467714 7.466110 9.520581 5.037317 8.088524 40 H 7.143597 6.519788 7.581179 2.783098 5.628326 41 H 3.371841 5.124935 4.127944 3.185735 4.516326 42 H 3.388286 7.773981 4.646100 6.937072 6.028475 43 H 2.134547 7.863809 3.942491 6.556776 4.534104 44 H 2.799660 5.165072 2.694391 3.631111 2.580062 45 H 4.099121 4.604425 3.798661 2.526055 3.094561 46 H 4.288509 7.319734 6.177143 2.624162 3.062930 47 H 4.442086 8.545828 6.759367 3.894082 2.514814 48 H 3.111735 7.776605 5.647105 3.725574 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959722 2.479203 0.000000 41 H 8.257331 8.866677 10.172201 7.450021 5.536414 42 H 11.070717 12.231002 13.937775 11.671723 9.566020 43 H 9.655822 11.097079 13.091924 11.581357 9.260945 44 H 5.955823 7.009156 8.973051 8.261334 6.070383 45 H 4.829107 5.474618 7.277580 6.600938 4.538230 46 H 5.804370 6.861049 8.438320 6.353491 4.009331 47 H 5.388474 6.968884 8.867555 7.527590 5.133098 48 H 6.710685 8.105470 9.918256 8.070931 5.680752 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484772 5.966488 4.506680 0.000000 45 H 4.552401 7.169196 6.066692 1.778073 0.000000 46 H 3.522735 6.479672 6.126817 4.755439 4.377617 47 H 4.896008 6.910711 6.020183 4.915419 4.848546 48 H 3.518288 5.183654 4.622076 4.442295 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930218441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000012 -0.000014 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 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2938 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3203 435. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000077 -0.000002897 -0.000001284 2 9 -0.000000868 -0.000001370 -0.000000261 3 9 0.000001122 0.000002889 0.000000833 4 8 0.000000486 0.000000744 0.000000224 5 7 -0.000001730 0.000000839 0.000000658 6 7 -0.000002001 0.000001265 0.000001244 7 7 -0.000003020 0.000002102 0.000001650 8 7 0.000000478 -0.000000970 -0.000000512 9 7 0.000001303 0.000001238 0.000000108 10 6 -0.000002703 0.000002293 0.000001744 11 6 -0.000002590 0.000001386 0.000001292 12 6 -0.000001701 -0.000000452 0.000000282 13 6 -0.000000185 0.000000132 -0.000000046 14 6 0.000000521 -0.000001192 -0.000000617 15 6 0.000001894 -0.000000752 -0.000000834 16 6 0.000000518 -0.000001516 -0.000000807 17 6 0.000000198 -0.000002615 -0.000001149 18 6 0.000000518 -0.000001568 -0.000000634 19 6 0.000001117 0.000000766 0.000000138 20 6 0.000000687 -0.000000930 -0.000000650 21 6 0.000000182 -0.000001435 -0.000000712 22 6 0.000000414 -0.000000892 -0.000000436 23 6 0.000000993 0.000000207 -0.000000315 24 6 0.000001380 0.000000682 0.000000020 25 6 0.000001068 0.000000244 -0.000000271 26 6 -0.000000103 0.000000375 0.000000160 27 6 0.000000566 0.000001481 0.000000404 28 6 0.000000425 0.000001842 0.000000825 29 6 0.000000134 0.000001194 0.000000355 30 6 -0.000000395 0.000000106 0.000000187 31 6 -0.000000587 -0.000000270 0.000000179 32 1 -0.000002805 0.000002952 0.000001991 33 1 -0.000002535 0.000000770 0.000001085 34 1 0.000000471 0.000000563 0.000000084 35 1 0.000000118 -0.000001705 -0.000000785 36 1 0.000000028 -0.000003271 -0.000001374 37 1 -0.000000262 -0.000002273 -0.000000857 38 1 0.000000068 -0.000001278 -0.000000532 39 1 0.000001822 0.000001554 0.000000130 40 1 0.000001528 0.000000550 -0.000000182 41 1 0.000000849 0.000002040 0.000000570 42 1 0.000000108 0.000001511 0.000000597 43 1 -0.000000814 -0.000000458 0.000000031 44 1 -0.000001877 -0.000000870 0.000000130 45 1 -0.000001411 -0.000000545 0.000000183 46 1 0.000002283 -0.000000209 -0.000000725 47 1 0.000002286 -0.000001638 -0.000001321 48 1 0.000001949 -0.000000622 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001251 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 0.000000061 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 75 143 DE= 3.77D-11 DEPred=-3.56D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00231 0.00257 0.00401 0.00563 0.00607 Eigenvalues --- 0.00715 0.01034 0.01119 0.01391 0.01636 Eigenvalues --- 0.01743 0.01825 0.01927 0.02094 0.02108 Eigenvalues --- 0.02151 0.02156 0.02180 0.02186 0.02202 Eigenvalues --- 0.02206 0.02213 0.02230 0.02235 0.02254 Eigenvalues --- 0.02264 0.02270 0.02278 0.02339 0.02429 Eigenvalues --- 0.02498 0.02999 0.03277 0.03827 0.04504 Eigenvalues --- 0.04715 0.04909 0.05209 0.05480 0.05563 Eigenvalues --- 0.05665 0.05881 0.06562 0.06985 0.07234 Eigenvalues --- 0.07575 0.07824 0.08811 0.09341 0.12768 Eigenvalues --- 0.14273 0.14945 0.15478 0.15949 0.15976 Eigenvalues --- 0.15983 0.15996 0.16001 0.16005 0.16010 Eigenvalues --- 0.16014 0.16037 0.16218 0.17511 0.17838 Eigenvalues --- 0.19047 0.20222 0.21894 0.21988 0.22155 Eigenvalues --- 0.22864 0.22960 0.23178 0.23564 0.23910 Eigenvalues --- 0.24370 0.24533 0.24630 0.24849 0.25022 Eigenvalues --- 0.25061 0.25312 0.25606 0.25800 0.27501 Eigenvalues --- 0.27859 0.29374 0.30288 0.31022 0.31262 Eigenvalues --- 0.33450 0.33875 0.34278 0.34569 0.34607 Eigenvalues --- 0.34641 0.34897 0.35003 0.35387 0.35481 Eigenvalues --- 0.35502 0.35509 0.35546 0.35574 0.35608 Eigenvalues --- 0.35825 0.35979 0.36156 0.36452 0.37435 Eigenvalues --- 0.38751 0.39870 0.40321 0.42547 0.42667 Eigenvalues --- 0.43254 0.43630 0.45665 0.45858 0.46004 Eigenvalues --- 0.46779 0.46955 0.47166 0.47448 0.48080 Eigenvalues --- 0.48503 0.49737 0.50191 0.50763 0.52381 Eigenvalues --- 0.52939 0.53713 0.54428 0.56390 0.60101 Eigenvalues --- 0.64595 0.67923 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.50354584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31371714D-03 Quartic linear search produced a step of -0.80615. Iteration 1 RMS(Cart)= 0.00003512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 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 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 -0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 -0.00000 0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 -0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00001 -0.00000 0.00001 3.12095 D3 0.00718 -0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 -0.00000 0.00001 0.00001 0.00001 1.23695 D6 -0.88287 0.00000 0.00001 0.00001 0.00001 -0.88286 D7 -2.98106 -0.00000 0.00001 0.00001 0.00002 -2.98104 D8 0.00621 0.00000 -0.00000 0.00000 -0.00000 0.00621 D9 3.08471 0.00000 0.00000 0.00000 0.00001 3.08472 D10 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07920 -0.00000 -0.00001 -0.00000 -0.00001 -3.07921 D13 0.07110 -0.00000 -0.00001 -0.00000 -0.00001 0.07110 D14 -1.57202 0.00000 0.00000 0.00000 0.00001 -1.57202 D15 2.57298 -0.00000 0.00000 0.00000 0.00000 2.57298 D16 0.52033 0.00000 0.00000 0.00000 0.00000 0.52034 D17 1.49284 0.00000 0.00001 0.00000 0.00001 1.49285 D18 -0.64535 0.00000 0.00001 0.00000 0.00001 -0.64534 D19 -2.69799 0.00000 0.00001 0.00000 0.00001 -2.69798 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 0.00000 0.00000 -0.00000 -0.00000 -3.13578 D24 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00505 D25 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12764 -0.00000 -0.00001 0.00000 -0.00001 -3.12765 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-3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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=-2.732116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947498 6.664928 2 9 0 -2.011503 10.803140 2.889739 3 9 0 2.350432 9.529462 -0.057390 4 8 0 1.107029 8.410683 4.442220 5 7 0 1.134167 11.170707 5.057497 6 7 0 2.182722 10.901438 5.860897 7 7 0 2.701728 12.555622 4.412688 8 7 0 -0.483065 7.355945 6.490670 9 7 0 3.712681 4.224969 12.039363 10 6 0 3.095485 11.756053 5.439293 11 6 0 1.462202 12.152994 4.199054 12 6 0 -0.086747 10.392946 5.137923 13 6 0 -0.044990 9.172813 4.182699 14 6 0 -1.330240 8.307954 4.366116 15 6 0 -1.303561 7.079367 3.446968 16 6 0 -1.463248 7.860842 5.798748 17 6 0 -2.194701 7.255962 8.035828 18 6 0 -0.876002 7.013152 7.769673 19 6 0 2.938074 4.698267 11.320498 20 6 0 0.107471 6.424444 8.696821 21 6 0 -0.143000 6.372008 10.074299 22 6 0 0.779594 5.803808 10.938404 23 6 0 1.975762 5.285751 10.427671 24 6 0 2.242403 5.340233 9.055334 25 6 0 1.310175 5.907522 8.199282 26 6 0 0.061082 9.664470 2.744109 27 6 0 1.175293 9.353173 1.965816 28 6 0 1.265839 9.842492 0.671814 29 6 0 0.286640 10.641014 0.103425 30 6 0 -0.829849 10.957615 0.870885 31 6 0 -0.920228 10.467503 2.162852 32 1 0 4.075911 11.808832 5.890924 33 1 0 0.774543 12.537134 3.457949 34 1 0 0.973778 7.975259 5.303787 35 1 0 -2.195497 8.928238 4.118760 36 1 0 -2.751216 7.051465 8.938385 37 1 0 -1.057096 6.792561 10.479347 38 1 0 0.584386 5.766347 12.004038 39 1 0 3.171396 4.937479 8.667882 40 1 0 1.505819 5.947214 7.134019 41 1 0 1.965609 8.736365 2.373616 42 1 0 0.400003 11.002642 -0.911412 43 1 0 -1.629125 11.578427 0.483685 44 1 0 -0.935021 11.038166 4.903703 45 1 0 -0.171292 10.052920 6.171596 46 1 0 -0.415632 6.478936 3.655570 47 1 0 -2.191427 6.465184 3.611195 48 1 0 -1.283093 7.385997 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828269 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660526 4.226025 4.800439 0.000000 5 N 5.455281 3.837906 5.507727 2.827903 0.000000 6 N 5.987586 5.140912 6.077547 3.061637 1.348119 7 N 7.641799 5.254057 5.409497 4.441222 2.188838 8 N 2.555509 5.214018 7.458551 2.799467 4.384271 9 N 9.343830 12.639392 13.278735 9.056832 10.180298 10 C 7.260379 5.787020 5.977151 4.017414 2.082106 11 C 6.584040 3.950069 5.078306 3.766985 1.345147 12 C 4.072478 2.987856 5.803166 2.416293 1.449831 13 C 4.022179 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978215 5.882758 2.440619 3.840138 15 C 3.723280 3.831210 5.624514 2.928117 5.027462 16 C 1.734123 4.173732 7.184901 2.957840 4.272145 17 C 1.716959 6.252861 9.556528 5.014860 5.939448 18 C 2.539534 6.282287 8.832022 4.117942 5.355553 19 C 8.188717 11.525862 12.375060 8.027793 9.185409 20 C 3.984518 7.575305 9.555534 4.800614 6.068427 21 C 4.696665 8.645470 10.901278 6.118749 7.058822 22 C 6.071687 9.877477 11.715610 7.007383 7.969592 23 C 6.755368 10.156785 11.317508 6.807755 8.011227 24 C 6.293537 9.271118 10.030108 5.656639 7.155788 25 C 4.977569 7.949331 9.075970 4.519137 6.132121 26 C 5.240819 2.369259 3.620463 2.355752 2.961761 27 C 6.417433 3.621010 2.346358 2.650570 3.586588 28 C 7.575745 4.072224 1.343901 4.036243 4.584288 29 C 7.801847 3.615424 2.349607 4.946974 5.053880 30 C 6.868936 2.344342 3.607701 4.795080 4.629307 31 C 5.549075 1.353477 4.062834 3.679102 3.618563 32 H 8.065726 6.861133 6.599640 4.739243 3.123405 33 H 6.731944 3.330413 4.887446 4.255224 2.134246 34 H 4.165583 4.768275 5.749169 0.974498 3.208936 35 H 2.834424 2.249356 6.202191 3.358447 4.122688 36 H 2.452826 7.156002 10.634437 6.078571 6.864812 37 H 4.417730 8.637002 11.407222 6.614277 7.305221 38 H 6.771101 10.732119 12.757665 8.027874 8.818378 39 H 7.120636 9.729099 9.893972 5.846450 7.485874 40 H 4.918533 7.346121 8.078505 3.670626 5.633378 41 H 6.582502 4.511691 2.585901 2.263261 3.717597 42 H 8.834305 4.505986 2.589167 5.989951 6.016238 43 H 7.291828 2.556634 4.508647 5.761175 5.359270 44 H 4.094758 2.295671 6.138635 3.359553 2.079124 45 H 3.531301 3.836639 6.740428 2.705880 2.048142 46 H 4.207403 4.672477 5.544628 2.582433 5.136145 47 H 3.481083 4.401220 6.593695 3.918594 5.940818 48 H 4.619245 3.528239 4.881577 3.307302 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480352 6.441859 0.000000 9 N 9.224394 11.339664 7.628583 0.000000 10 C 1.319565 1.359512 5.768220 10.032900 0.000000 11 C 2.201651 1.320671 5.661029 11.374915 2.088868 12 C 2.435517 3.602599 3.348189 10.005472 3.474979 13 C 3.281341 4.363571 2.969789 10.016407 4.256142 14 C 4.615347 5.856758 2.477449 10.048907 5.712104 15 C 5.708717 6.853051 3.164464 10.350822 6.722525 16 C 4.747861 6.427219 1.301705 8.885667 6.006989 17 C 6.097676 8.073943 2.308074 7.753217 7.414774 18 C 5.302639 7.401924 1.381215 6.860045 6.610483 19 C 8.298019 10.464785 6.488041 1.157927 9.188345 20 C 5.691450 7.916774 2.466481 5.385890 6.925733 21 C 6.608893 8.853440 3.731779 4.830893 7.807625 22 C 7.330462 9.584704 4.877066 3.508254 8.428095 23 C 7.241146 9.463513 5.082470 2.596093 8.246363 24 C 6.413656 8.592262 4.250737 3.508555 7.413922 25 C 5.582882 7.776371 2.869319 4.832105 6.708963 26 C 3.968100 4.256281 4.434197 11.372075 4.565779 27 C 4.310881 4.309625 5.216644 11.585040 4.639613 28 C 5.374814 4.839110 6.565110 12.913743 5.453271 29 C 6.067243 5.297935 7.223643 13.977482 6.132243 30 C 5.829148 5.250717 6.683882 13.809345 6.075862 31 C 4.846869 4.747690 5.348169 12.568951 5.340540 32 H 2.099626 2.152036 6.400949 9.769862 1.080737 33 H 3.229959 2.150793 6.133816 12.303065 3.150013 34 H 3.214723 4.975901 1.978543 8.181335 4.337558 35 H 5.108558 6.101403 3.321218 10.943640 6.142869 36 H 6.974021 8.972863 3.350899 7.706304 8.280139 37 H 6.979210 9.173112 4.068963 5.637104 8.202580 38 H 8.164681 10.402211 5.836394 3.487596 9.234613 39 H 6.665241 8.738614 4.893293 3.488200 7.544700 40 H 5.159784 7.246165 2.520730 5.647899 6.256337 41 H 4.110451 4.391629 4.985147 10.808867 4.448989 42 H 7.003750 6.004642 8.298737 14.987770 6.940080 43 H 6.625927 5.928597 7.431466 14.701766 6.849200 44 H 3.264236 3.971109 4.035032 10.905890 4.128825 45 H 2.521487 4.196607 2.733621 9.136790 3.756163 46 H 5.583317 6.871482 2.968414 9.613080 6.584646 47 H 6.623798 7.853585 3.464583 10.531433 7.699784 48 H 6.029623 6.830782 4.169460 11.308864 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550136 0.000000 14 C 4.754995 2.547382 1.559964 0.000000 15 C 5.827244 3.914048 2.551041 1.534591 0.000000 16 C 5.435058 2.956856 2.518796 1.506663 2.483359 17 C 7.216281 4.762561 4.810631 3.914174 4.677921 18 C 6.680906 4.355691 4.268618 3.669747 4.344303 19 C 10.414707 8.933260 8.936912 8.922542 9.254921 20 C 7.408205 5.334087 5.287161 4.936560 5.475481 21 C 8.397320 6.367018 6.524191 6.143352 6.765262 22 C 9.284232 7.446899 7.594056 7.342827 7.879606 23 C 9.285389 7.636676 7.628392 7.536962 7.918411 24 C 8.402731 6.804480 6.607829 6.599992 6.859462 25 C 7.418279 5.607347 5.350844 5.237081 5.548813 26 C 3.205114 2.506567 1.523982 2.531170 3.006495 27 C 3.592864 3.568773 2.536965 3.623758 3.675421 28 C 4.221184 4.698789 3.806975 4.768889 4.683818 29 C 4.521305 5.054416 4.348111 5.121328 5.137445 30 C 4.214159 4.367913 3.843128 4.414492 4.679894 31 C 3.558507 3.090517 2.553829 3.112256 3.643537 32 H 3.132467 4.460881 5.181550 6.618735 7.568320 33 H 1.081515 2.856865 3.537733 4.810493 5.840021 34 H 4.348847 2.645267 1.931026 2.509663 3.071916 35 H 4.876912 2.762407 2.165314 1.092981 2.159902 36 H 8.138781 5.719126 5.868588 4.950109 5.679097 37 H 8.632682 6.514228 6.807182 6.304174 7.042539 38 H 10.123122 8.306586 8.554149 8.274261 8.860689 39 H 8.657681 7.268991 6.957015 7.080255 7.202143 40 H 6.864957 5.126910 4.638943 4.612766 4.771659 41 H 3.906276 3.820709 2.739667 3.875075 3.819057 42 H 5.344945 6.099436 5.431046 6.173118 6.106528 43 H 4.867278 5.044426 4.688195 5.085136 5.397090 44 H 2.736065 1.091209 2.188959 2.810562 4.234381 45 H 3.312029 1.091442 2.178589 2.765470 4.188991 46 H 6.001381 4.198215 2.769875 2.164876 1.091994 47 H 6.785704 4.710403 3.502151 2.169643 1.092016 48 H 5.788077 4.239789 2.812103 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765106 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722142 1.400446 26 C 3.861020 6.236325 5.758811 10.319627 6.777515 27 C 4.886749 7.252599 6.585459 10.596491 7.417825 28 C 6.136799 8.537808 7.935506 11.943780 8.799182 29 C 6.574813 8.974332 8.560635 12.968001 9.573820 30 C 5.854488 8.179331 7.946961 12.750337 9.092496 31 C 4.506583 6.813965 6.585662 11.490563 7.752112 32 H 6.802749 8.040510 7.144906 9.018596 7.253496 33 H 5.688124 7.593692 7.199281 11.311427 8.078103 34 H 2.489412 4.245079 3.229231 7.127268 3.829909 35 H 2.120822 4.259100 4.328717 9.803634 5.703621 36 H 3.488735 1.079878 2.209929 6.601517 2.936597 37 H 4.818111 2.734899 2.724663 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879614 4.636445 2.673580 3.405810 40 H 3.776278 4.027397 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337321 9.864006 6.984309 42 H 7.639952 10.041076 9.638748 13.993090 10.647236 43 H 6.488286 8.720002 8.631023 13.624699 9.850630 44 H 3.342981 5.069721 4.941458 9.816845 6.063083 45 H 2.571647 3.923330 3.505803 8.053052 4.429482 46 H 2.756878 4.791191 4.174107 8.553902 5.068611 47 H 2.695088 4.494743 4.395856 9.426936 5.581235 48 H 3.437676 5.711749 5.399173 10.229317 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086663 9.048553 7.955423 6.740460 27 C 8.739150 9.657220 9.422721 8.216062 7.123679 28 C 10.121058 11.043110 10.790951 9.565951 8.494041 29 C 10.854830 11.875956 11.752533 10.585838 9.433794 30 C 10.305454 11.423965 11.461835 10.391290 9.153608 31 C 8.942492 10.082150 10.175684 9.154094 7.887116 32 H 8.053501 8.508999 8.218472 7.430882 6.913990 33 H 9.089926 10.064537 10.129290 9.234756 8.168163 34 H 5.155133 6.041674 5.872956 4.756772 3.573876 35 H 6.798199 8.069745 8.394610 7.545760 6.169694 36 H 2.924852 4.245391 5.261183 5.279983 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326880 9.130286 8.762114 7.500379 6.509249 42 H 11.934131 12.945660 12.796119 11.610053 10.478235 43 H 11.013412 12.183977 12.307552 11.286140 10.016441 44 H 7.009665 8.170436 8.489827 7.732949 6.498096 45 H 5.364793 6.456128 6.741655 6.029202 4.846707 46 H 6.425406 7.411075 7.280371 6.125295 4.893898 47 H 6.780594 7.934253 8.075944 7.110768 5.798513 48 H 7.825686 8.926529 8.915942 7.805369 6.523541 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533497 5.463545 6.245166 7.015520 7.070491 33 H 3.044798 3.539021 3.907046 3.884089 3.429555 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742964 4.022184 4.969723 5.021704 4.065963 36 H 7.287377 8.326587 9.605350 10.008493 9.167017 37 H 8.326590 9.166270 10.530233 11.147913 10.474820 38 H 10.060591 10.676160 12.062281 12.863732 12.365129 39 H 8.192044 8.270458 9.572221 10.686536 10.632270 40 H 5.930984 6.198397 7.549230 8.540926 8.353820 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746472 3.990464 4.917550 4.969189 4.034993 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347483 3.694259 4.800381 5.516685 5.290048 47 H 4.007626 4.731021 5.656754 5.990227 5.435543 48 H 2.667861 3.178193 3.938767 4.281111 3.911060 31 32 33 34 35 31 C 0.000000 32 H 6.376448 0.000000 33 H 2.972018 4.165192 0.000000 34 H 4.434412 4.966311 4.925192 0.000000 35 H 2.796645 7.125233 4.720375 3.515219 0.000000 36 H 7.805746 8.861671 8.518141 5.285762 5.201912 37 H 9.093295 8.518471 9.255002 5.684158 6.805450 38 H 11.009708 9.277528 10.904832 7.065712 8.938843 39 H 9.467733 7.466266 9.520665 5.037338 8.088524 40 H 7.143614 6.519910 7.581247 2.783125 5.628324 41 H 3.371841 5.124928 4.127984 3.185735 4.516319 42 H 3.388286 7.773933 4.646102 6.937072 6.028466 43 H 2.134547 7.863763 3.942459 6.556776 4.534098 44 H 2.799667 5.165072 2.694386 3.631113 2.580065 45 H 4.099123 4.604425 3.798658 2.526055 3.094585 46 H 4.288530 7.319737 6.177162 2.624130 3.062930 47 H 4.442095 8.545833 6.759367 3.894062 2.514811 48 H 3.111755 7.776590 5.647112 3.725543 2.483801 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294398 4.960129 4.302276 0.000000 40 H 4.753678 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866679 10.172208 7.450050 5.536444 42 H 11.070704 12.230998 13.937777 11.671748 9.566041 43 H 9.655797 11.097072 13.091923 11.581377 9.260960 44 H 5.955755 7.009128 8.973039 8.261361 6.070404 45 H 4.829064 5.474606 7.277577 6.600965 4.538257 46 H 5.804384 6.861033 8.438290 6.353435 4.009278 47 H 5.388510 6.968888 8.867543 7.527539 5.133051 48 H 6.710703 8.105466 9.918238 8.070884 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484782 5.966499 4.506686 0.000000 45 H 4.552396 7.169195 6.066695 1.778074 0.000000 46 H 3.522740 6.479699 6.126845 4.755436 4.377607 47 H 4.896000 6.910717 6.020196 4.915415 4.848551 48 H 3.518265 5.183666 4.622105 4.442303 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928587249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000013 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000045 0.000014 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3204 457. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000037 -0.000003143 -0.000001287 2 9 -0.000001054 -0.000001300 -0.000000248 3 9 0.000000963 0.000002923 0.000000963 4 8 0.000000369 0.000000859 0.000000268 5 7 -0.000002135 0.000000769 0.000000964 6 7 -0.000002098 0.000001602 0.000001233 7 7 -0.000003052 0.000002111 0.000001702 8 7 0.000000677 -0.000000742 -0.000000588 9 7 0.000001252 0.000001214 0.000000181 10 6 -0.000002470 0.000002145 0.000001732 11 6 -0.000002465 0.000001171 0.000001045 12 6 -0.000001297 -0.000000235 0.000000240 13 6 -0.000000021 -0.000000173 0.000000015 14 6 0.000000609 -0.000001098 -0.000000570 15 6 0.000001751 -0.000000969 -0.000000945 16 6 0.000000344 -0.000001553 -0.000000731 17 6 0.000000155 -0.000002622 -0.000001099 18 6 0.000000413 -0.000001503 -0.000000793 19 6 0.000001093 0.000000876 -0.000000172 20 6 0.000000611 -0.000000904 -0.000000524 21 6 0.000000216 -0.000001451 -0.000000608 22 6 0.000000454 -0.000000934 -0.000000520 23 6 0.000000953 0.000000174 -0.000000086 24 6 0.000001361 0.000000748 -0.000000029 25 6 0.000001281 0.000000131 -0.000000264 26 6 -0.000000016 0.000000414 0.000000138 27 6 0.000000445 0.000001493 0.000000509 28 6 0.000000651 0.000001817 0.000000500 29 6 0.000000043 0.000001192 0.000000509 30 6 -0.000000467 0.000000091 0.000000158 31 6 -0.000000382 -0.000000307 -0.000000021 32 1 -0.000002799 0.000002953 0.000002035 33 1 -0.000002585 0.000000801 0.000001083 34 1 0.000000561 0.000000636 0.000000091 35 1 0.000000191 -0.000001667 -0.000000679 36 1 0.000000035 -0.000003316 -0.000001348 37 1 -0.000000308 -0.000002267 -0.000000871 38 1 0.000000033 -0.000001304 -0.000000565 39 1 0.000001829 0.000001582 0.000000139 40 1 0.000001523 0.000000580 -0.000000208 41 1 0.000000871 0.000002043 0.000000614 42 1 0.000000138 0.000001505 0.000000579 43 1 -0.000000816 -0.000000464 0.000000038 44 1 -0.000001811 -0.000000863 0.000000127 45 1 -0.000001553 -0.000000610 0.000000148 46 1 0.000002232 -0.000000166 -0.000000745 47 1 0.000002293 -0.000001629 -0.000001300 48 1 0.000001941 -0.000000612 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000054 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 144 DE= 2.27D-12 DEPred=-2.73D-12 R=-8.32D-01 Trust test=-8.32D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00229 0.00253 0.00409 0.00564 0.00601 Eigenvalues --- 0.00717 0.01032 0.01117 0.01372 0.01635 Eigenvalues --- 0.01745 0.01825 0.01928 0.02095 0.02109 Eigenvalues --- 0.02151 0.02156 0.02180 0.02185 0.02202 Eigenvalues --- 0.02206 0.02213 0.02229 0.02235 0.02254 Eigenvalues --- 0.02264 0.02270 0.02278 0.02338 0.02428 Eigenvalues --- 0.02498 0.03006 0.03285 0.03837 0.04503 Eigenvalues --- 0.04729 0.04906 0.05214 0.05512 0.05563 Eigenvalues --- 0.05666 0.05886 0.06562 0.06989 0.07246 Eigenvalues --- 0.07605 0.07831 0.08809 0.09344 0.12780 Eigenvalues --- 0.14263 0.14965 0.15478 0.15950 0.15977 Eigenvalues --- 0.15983 0.15996 0.16001 0.16005 0.16010 Eigenvalues --- 0.16015 0.16037 0.16217 0.17561 0.17838 Eigenvalues --- 0.19061 0.20221 0.21899 0.21990 0.22184 Eigenvalues --- 0.22865 0.22957 0.23201 0.23507 0.23916 Eigenvalues --- 0.24403 0.24532 0.24634 0.24848 0.25031 Eigenvalues --- 0.25060 0.25318 0.25610 0.25800 0.27500 Eigenvalues --- 0.27918 0.29371 0.30293 0.31036 0.31290 Eigenvalues --- 0.33454 0.33875 0.34288 0.34569 0.34608 Eigenvalues --- 0.34641 0.34925 0.35003 0.35391 0.35481 Eigenvalues --- 0.35502 0.35510 0.35546 0.35575 0.35611 Eigenvalues --- 0.35826 0.35980 0.36156 0.36461 0.37484 Eigenvalues --- 0.38762 0.39867 0.40290 0.42547 0.42662 Eigenvalues --- 0.43218 0.43630 0.45664 0.45856 0.46008 Eigenvalues --- 0.46778 0.46954 0.47166 0.47453 0.48080 Eigenvalues --- 0.48537 0.49745 0.50189 0.50767 0.52380 Eigenvalues --- 0.52959 0.53716 0.54414 0.56393 0.60110 Eigenvalues --- 0.64603 0.67926 1.30049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-7.06738454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29012681D-03 Quartic linear search produced a step of -0.46820. Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 -0.00000 0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.484092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947473 6.664921 2 9 0 -2.011507 10.803141 2.889734 3 9 0 2.350432 9.529459 -0.057389 4 8 0 1.107022 8.410681 4.442219 5 7 0 1.134171 11.170698 5.057505 6 7 0 2.182714 10.901426 5.860921 7 7 0 2.701752 12.555594 4.412705 8 7 0 -0.483066 7.355953 6.490670 9 7 0 3.712694 4.224994 12.039362 10 6 0 3.095490 11.756029 5.439321 11 6 0 1.462226 12.152976 4.199058 12 6 0 -0.086750 10.392948 5.137921 13 6 0 -0.044996 9.172813 4.182698 14 6 0 -1.330248 8.307958 4.366116 15 6 0 -1.303579 7.079376 3.446962 16 6 0 -1.463253 7.860840 5.798747 17 6 0 -2.194706 7.255941 8.035821 18 6 0 -0.876003 7.013149 7.769670 19 6 0 2.938086 4.698288 11.320495 20 6 0 0.107474 6.424448 8.696818 21 6 0 -0.142999 6.372006 10.074296 22 6 0 0.779597 5.803812 10.938401 23 6 0 1.975771 5.285767 10.427669 24 6 0 2.242415 5.340256 9.055333 25 6 0 1.310184 5.907540 8.199280 26 6 0 0.061078 9.664469 2.744107 27 6 0 1.175290 9.353171 1.965816 28 6 0 1.265838 9.842490 0.671814 29 6 0 0.286639 10.641012 0.103424 30 6 0 -0.829850 10.957615 0.870882 31 6 0 -0.920230 10.467503 2.162849 32 1 0 4.075911 11.808803 5.890965 33 1 0 0.774580 12.537116 3.457941 34 1 0 0.973773 7.975263 5.303789 35 1 0 -2.195503 8.928248 4.118767 36 1 0 -2.751222 7.051434 8.938376 37 1 0 -1.057100 6.792550 10.479343 38 1 0 0.584387 5.766346 12.004034 39 1 0 3.171412 4.937511 8.667881 40 1 0 1.505829 5.947236 7.134018 41 1 0 1.965605 8.736364 2.373617 42 1 0 0.400004 11.002639 -0.911414 43 1 0 -1.629125 11.578427 0.483680 44 1 0 -0.935017 11.038175 4.903692 45 1 0 -0.171306 10.052923 6.171593 46 1 0 -0.415651 6.478941 3.655555 47 1 0 -2.191447 6.465195 3.611192 48 1 0 -1.283118 7.386011 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828285 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455297 3.837918 5.507731 2.827898 0.000000 6 N 5.987590 5.140924 6.077567 3.061640 1.348120 7 N 7.641816 5.254079 5.409497 4.441209 2.188838 8 N 2.555509 5.214018 7.458547 2.799461 4.384256 9 N 9.343829 12.639391 13.278723 9.056826 10.180271 10 C 7.260386 5.787037 5.977169 4.017408 2.082106 11 C 6.584063 3.950089 5.078296 3.766970 1.345147 12 C 4.072497 2.987857 5.803164 2.416293 1.449831 13 C 4.022187 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978214 5.882760 2.440620 3.840138 15 C 3.723268 3.831200 5.624516 2.928123 5.027464 16 C 1.734123 4.173736 7.184901 2.957838 4.272144 17 C 1.716959 6.252872 9.556528 5.014859 5.939454 18 C 2.539534 6.282292 8.832019 4.117938 5.355545 19 C 8.188717 11.525860 12.375048 8.027786 9.185383 20 C 3.984517 7.575306 9.555527 4.800608 6.068410 21 C 4.696665 8.645473 10.901273 6.118745 7.058810 22 C 6.071687 9.877479 11.715603 7.007379 7.969575 23 C 6.755367 10.156784 11.317497 6.807748 8.011203 24 C 6.293536 9.271115 10.030094 5.656629 7.155759 25 C 4.977568 7.949329 9.075958 4.519127 6.132094 26 C 5.240827 2.369259 3.620463 2.355752 2.961767 27 C 6.417438 3.621010 2.346358 2.650570 3.586591 28 C 7.575751 4.072224 1.343901 4.036242 4.584295 29 C 7.801856 3.615423 2.349607 4.946974 5.053889 30 C 6.868947 2.344342 3.607701 4.795080 4.629319 31 C 5.549086 1.353477 4.062833 3.679102 3.618574 32 H 8.065728 6.861151 6.599667 4.739240 3.123406 33 H 6.731975 3.330436 4.887418 4.255206 2.134246 34 H 4.165585 4.768276 5.749169 0.974499 3.208924 35 H 2.834425 2.249356 6.202198 3.358447 4.122686 36 H 2.452826 7.156016 10.634438 6.078571 6.864822 37 H 4.417730 8.637008 11.407220 6.614276 7.305216 38 H 6.771101 10.732122 12.757659 8.027871 8.818365 39 H 7.120636 9.729093 9.893955 5.846439 7.485840 40 H 4.918532 7.346116 8.078491 3.670612 5.633347 41 H 6.582504 4.511691 2.585901 2.263260 3.717596 42 H 8.834314 4.505986 2.589167 5.989950 6.016248 43 H 7.291841 2.556634 4.508647 5.761175 5.359284 44 H 4.094792 2.295670 6.138626 3.359553 2.079124 45 H 3.531314 3.836634 6.740430 2.705885 2.048142 46 H 4.207393 4.672467 5.544622 2.582439 5.136146 47 H 3.481063 4.401211 6.593699 3.918599 5.940818 48 H 4.619234 3.528223 4.881584 3.307313 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480329 6.441838 0.000000 9 N 9.224355 11.339612 7.628584 0.000000 10 C 1.319565 1.359512 5.768194 10.032845 0.000000 11 C 2.201651 1.320671 5.661014 11.374879 2.088868 12 C 2.435517 3.602599 3.348184 10.005465 3.474979 13 C 3.281345 4.363569 2.969785 10.016403 4.256143 14 C 4.615345 5.856757 2.477450 10.048908 5.712102 15 C 5.708721 6.853050 3.164474 10.350837 6.722528 16 C 4.747852 6.427215 1.301705 8.885667 6.006980 17 C 6.097668 8.073945 2.308074 7.753216 7.414767 18 C 5.302619 7.401908 1.381215 6.860045 6.610461 19 C 8.297979 10.464735 6.488041 1.157927 9.188291 20 C 5.691420 7.916745 2.466481 5.385890 6.925697 21 C 6.608866 8.853416 3.731778 4.830892 7.807593 22 C 7.330430 9.584672 4.877066 3.508253 8.428056 23 C 7.241108 9.463468 5.082471 2.596093 8.246313 24 C 6.413614 8.592210 4.250738 3.508556 7.413866 25 C 5.582843 7.776326 2.869319 4.832105 6.708913 26 C 3.968114 4.256287 4.434194 11.372069 4.565792 27 C 4.310898 4.309625 5.216640 11.585031 4.639626 28 C 5.374834 4.839116 6.565106 12.913734 5.453291 29 C 6.067263 5.297952 7.223640 13.977474 6.132267 30 C 5.829167 5.250739 6.683880 13.809339 6.075886 31 C 4.846884 4.747708 5.348167 12.568947 5.340559 32 H 2.099626 2.152036 6.400921 9.769794 1.080737 33 H 3.229959 2.150793 6.133806 12.303035 3.150014 34 H 3.214711 4.975879 1.978538 8.181330 4.337539 35 H 5.108553 6.101405 3.321217 10.943639 6.142867 36 H 6.974015 8.972870 3.350899 7.706302 8.280135 37 H 6.979189 9.173099 4.068962 5.637104 8.202557 38 H 8.164652 10.402183 5.836394 3.487595 9.234576 39 H 6.665196 8.738552 4.893293 3.488201 7.544637 40 H 5.159743 7.246114 2.520731 5.647900 6.256285 41 H 4.110464 4.391618 4.985142 10.808857 4.448995 42 H 7.003772 6.004661 8.298734 14.987761 6.940107 43 H 6.625946 5.928625 7.431465 14.701761 6.849227 44 H 3.264235 3.971110 4.035036 10.905890 4.128825 45 H 2.521485 4.196607 2.733616 9.136790 3.756161 46 H 5.583324 6.871476 2.968428 9.613102 6.584647 47 H 6.623798 7.853584 3.464593 10.531449 7.699784 48 H 6.029633 6.830785 4.169469 11.308881 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956860 2.518797 1.506663 2.483359 17 C 7.216291 4.762575 4.810636 3.914175 4.677917 18 C 6.680899 4.355694 4.268617 3.669747 4.344308 19 C 10.414673 8.933253 8.936907 8.922543 9.254935 20 C 7.408187 5.334085 5.287158 4.936561 5.475490 21 C 8.397308 6.367019 6.524190 6.143353 6.765270 22 C 9.284213 7.446898 7.594053 7.342828 7.879616 23 C 9.285359 7.636670 7.628387 7.536963 7.918424 24 C 8.402693 6.804470 6.607822 6.599994 6.859478 25 C 7.418246 5.607338 5.350837 5.237082 5.548828 26 C 3.205115 2.506567 1.523982 2.531170 3.006493 27 C 3.592855 3.568772 2.536965 3.623759 3.675422 28 C 4.221180 4.698788 3.806975 4.768891 4.683818 29 C 4.521311 5.054416 4.348111 5.121329 5.137441 30 C 4.214173 4.367913 3.843129 4.414492 4.679887 31 C 3.558520 3.090518 2.553830 3.112256 3.643529 32 H 3.132467 4.460881 5.181552 6.618732 7.568324 33 H 1.081515 2.856865 3.537726 4.810494 5.840016 34 H 4.348828 2.645264 1.931026 2.509666 3.071930 35 H 4.876915 2.762401 2.165313 1.092981 2.159902 36 H 8.138797 5.719142 5.868593 4.950109 5.679091 37 H 8.632680 6.514234 6.807184 6.304174 7.042543 38 H 10.123108 8.306587 8.554148 8.274262 8.860697 39 H 8.657635 7.268978 6.957006 7.080257 7.202162 40 H 6.864919 5.126897 4.638933 4.612767 4.771677 41 H 3.906259 3.820707 2.739667 3.875077 3.819063 42 H 5.344952 6.099435 5.431047 6.173120 6.106524 43 H 4.867298 5.044426 4.688195 5.085135 5.397080 44 H 2.736067 1.091209 2.188959 2.810565 4.234381 45 H 3.312031 1.091442 2.178589 2.765464 4.188990 46 H 6.001374 4.198218 2.769875 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169643 1.092016 48 H 5.788077 4.239788 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155706 3.758877 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758811 10.319621 6.777512 27 C 4.886749 7.252601 6.585456 10.596481 7.417820 28 C 6.136800 8.537810 7.935503 11.943770 8.799177 29 C 6.574815 8.974337 8.560635 12.967993 9.573816 30 C 5.854491 8.179338 7.946963 12.750331 9.092495 31 C 4.506586 6.813973 6.585663 11.490558 7.752111 32 H 6.802738 8.040497 7.144878 9.018529 7.253453 33 H 5.688130 7.593711 7.199281 11.311399 8.078092 34 H 2.489412 4.245078 3.229227 7.127261 3.829902 35 H 2.120821 4.259100 4.328716 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818110 2.734900 2.724663 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776279 4.027396 2.685768 4.597589 2.150692 41 H 4.924948 7.180556 6.337317 9.863995 6.984302 42 H 7.639953 10.041080 9.638747 13.993081 10.647232 43 H 6.488289 8.720011 8.631025 13.624694 9.850630 44 H 3.342994 5.069747 4.941472 9.816845 6.063090 45 H 2.571647 3.923341 3.505806 8.053051 4.429482 46 H 2.756879 4.791189 4.174115 8.553922 5.068625 47 H 2.695086 4.494734 4.395860 9.426952 5.581245 48 H 3.437676 5.711746 5.399178 10.229332 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086660 9.048547 7.955414 6.740453 27 C 8.739146 9.657215 9.422712 8.216051 7.123669 28 C 10.121055 11.043105 10.790942 9.565939 8.494031 29 C 10.854828 11.875953 11.752526 10.585828 9.433785 30 C 10.305455 11.423963 11.461830 10.391283 9.153602 31 C 8.942493 10.082150 10.175680 9.154087 7.887111 32 H 8.053460 8.508949 8.218410 7.430816 6.913933 33 H 9.089922 10.064526 10.129266 9.234723 8.168136 34 H 5.155129 6.041668 5.872949 4.756763 3.573867 35 H 6.798196 8.069742 8.394608 7.545759 6.169693 36 H 2.924852 4.245391 5.261182 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130279 8.762104 7.500366 6.509237 42 H 11.934129 12.945656 12.796112 11.610043 10.478226 43 H 11.013414 12.183977 12.307549 11.286134 10.016436 44 H 7.009676 8.170444 8.489829 7.732946 6.498095 45 H 5.364796 6.456131 6.741654 6.029198 4.846703 46 H 6.425419 7.411090 7.280390 6.125317 4.893919 47 H 6.780600 7.934262 8.075959 7.110786 5.798530 48 H 7.825693 8.926539 8.915956 7.805386 6.523556 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463563 6.245192 7.015550 7.070519 33 H 3.044789 3.538999 3.907025 3.884081 3.429562 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065968 36 H 7.287383 8.326589 9.605353 10.008499 9.167027 37 H 8.326591 9.166269 10.530233 11.147915 10.474824 38 H 10.060590 10.676156 12.062278 12.863731 12.365129 39 H 8.192034 8.270444 9.572206 10.686523 10.632260 40 H 5.930974 6.198384 7.549217 8.540914 8.353811 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917542 4.969181 4.034986 45 H 3.457247 4.471190 5.688342 6.113775 5.417535 46 H 3.347476 3.694254 4.800373 5.516674 5.290036 47 H 4.007625 4.731024 5.656755 5.990225 5.435539 48 H 2.667860 3.178200 3.938770 4.281107 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972026 4.165193 0.000000 34 H 4.434412 4.966292 4.925173 0.000000 35 H 2.796648 7.125230 4.720382 3.515220 0.000000 36 H 7.805756 8.861660 8.518166 5.285761 5.201912 37 H 9.093299 8.518439 9.255008 5.684155 6.805447 38 H 11.009709 9.277480 10.904825 7.065708 8.938840 39 H 9.467724 7.466193 9.520624 5.037328 8.088523 40 H 7.143606 6.519852 7.581213 2.783113 5.628324 41 H 3.371841 5.124939 4.127955 3.185735 4.516324 42 H 3.388286 7.773966 4.646094 6.937072 6.028472 43 H 2.134547 7.863792 3.942475 6.556776 4.534102 44 H 2.799662 5.165072 2.694391 3.631113 2.580063 45 H 4.099121 4.604424 3.798660 2.526057 3.094570 46 H 4.288519 7.319740 6.177150 2.624147 3.062930 47 H 4.442090 8.545834 6.759366 3.894073 2.514812 48 H 3.111744 7.776603 5.647106 3.725559 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866676 10.172202 7.450034 5.536429 42 H 11.070710 12.231000 13.937775 11.671735 9.566030 43 H 9.655809 11.097077 13.091924 11.581367 9.260953 44 H 5.955785 7.009145 8.973050 8.261354 6.070399 45 H 4.829078 5.474612 7.277581 6.600959 4.538250 46 H 5.804380 6.861041 8.438304 6.353459 4.009301 47 H 5.388498 6.968888 8.867550 7.527562 5.133072 48 H 6.710697 8.105469 9.918246 8.070904 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966490 4.506680 0.000000 45 H 4.552399 7.169194 6.066692 1.778074 0.000000 46 H 3.522740 6.479687 6.126831 4.755438 4.377613 47 H 4.896006 6.910715 6.020189 4.915416 4.848548 48 H 3.518278 5.183662 4.622090 4.442298 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929817353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000006 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000020 -0.000006 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2285 2088. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1518. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000124 -0.000002947 -0.000001254 2 9 -0.000000996 -0.000001339 -0.000000275 3 9 0.000001022 0.000002906 0.000000910 4 8 0.000000449 0.000000871 0.000000194 5 7 -0.000002113 0.000000703 0.000000852 6 7 -0.000001951 0.000001288 0.000001164 7 7 -0.000002981 0.000002148 0.000001787 8 7 0.000000607 -0.000000927 -0.000000594 9 7 0.000001289 0.000001226 0.000000117 10 6 -0.000002667 0.000002360 0.000001571 11 6 -0.000002358 0.000001310 0.000001229 12 6 -0.000001489 -0.000000350 0.000000274 13 6 -0.000000088 -0.000000025 0.000000057 14 6 0.000000542 -0.000001168 -0.000000589 15 6 0.000001809 -0.000000844 -0.000000872 16 6 0.000000371 -0.000001496 -0.000000772 17 6 0.000000123 -0.000002592 -0.000001117 18 6 0.000000426 -0.000001532 -0.000000738 19 6 0.000001120 0.000000787 0.000000069 20 6 0.000000640 -0.000000937 -0.000000522 21 6 0.000000204 -0.000001414 -0.000000620 22 6 0.000000380 -0.000000890 -0.000000478 23 6 0.000000966 0.000000194 -0.000000219 24 6 0.000001362 0.000000710 -0.000000080 25 6 0.000001225 0.000000138 -0.000000292 26 6 0.000000007 0.000000402 0.000000180 27 6 0.000000526 0.000001482 0.000000440 28 6 0.000000533 0.000001844 0.000000622 29 6 0.000000079 0.000001183 0.000000468 30 6 -0.000000417 0.000000097 0.000000136 31 6 -0.000000508 -0.000000247 0.000000040 32 1 -0.000002843 0.000002930 0.000001994 33 1 -0.000002604 0.000000809 0.000001073 34 1 0.000000482 0.000000569 0.000000091 35 1 0.000000155 -0.000001706 -0.000000749 36 1 0.000000052 -0.000003295 -0.000001359 37 1 -0.000000271 -0.000002246 -0.000000870 38 1 0.000000050 -0.000001284 -0.000000547 39 1 0.000001830 0.000001561 0.000000131 40 1 0.000001521 0.000000573 -0.000000204 41 1 0.000000864 0.000002033 0.000000606 42 1 0.000000124 0.000001505 0.000000594 43 1 -0.000000817 -0.000000462 0.000000039 44 1 -0.000001826 -0.000000889 0.000000150 45 1 -0.000001491 -0.000000578 0.000000205 46 1 0.000002282 -0.000000196 -0.000000728 47 1 0.000002307 -0.000001637 -0.000001314 48 1 0.000001947 -0.000000624 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 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 0.000000236 RMS 0.000000049 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 75 145 DE= -7.73D-12 DEPred=-2.48D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00231 0.00252 0.00403 0.00526 0.00615 Eigenvalues --- 0.00717 0.01023 0.01131 0.01374 0.01632 Eigenvalues --- 0.01745 0.01826 0.01928 0.02094 0.02106 Eigenvalues --- 0.02151 0.02157 0.02184 0.02187 0.02202 Eigenvalues --- 0.02205 0.02213 0.02229 0.02235 0.02254 Eigenvalues --- 0.02265 0.02270 0.02278 0.02338 0.02425 Eigenvalues --- 0.02498 0.03006 0.03311 0.03820 0.04512 Eigenvalues --- 0.04746 0.04903 0.05192 0.05512 0.05564 Eigenvalues --- 0.05667 0.05887 0.06563 0.06977 0.07219 Eigenvalues --- 0.07726 0.07902 0.08810 0.09355 0.12769 Eigenvalues --- 0.14256 0.14949 0.15471 0.15950 0.15977 Eigenvalues --- 0.15982 0.15996 0.16001 0.16005 0.16010 Eigenvalues --- 0.16016 0.16036 0.16216 0.17558 0.17838 Eigenvalues --- 0.19009 0.20132 0.21899 0.21990 0.22198 Eigenvalues --- 0.22869 0.22958 0.23165 0.23498 0.23925 Eigenvalues --- 0.24403 0.24550 0.24632 0.24872 0.25031 Eigenvalues --- 0.25073 0.25324 0.25607 0.25800 0.27495 Eigenvalues --- 0.27899 0.29379 0.30317 0.31018 0.31301 Eigenvalues --- 0.33451 0.33870 0.34269 0.34569 0.34609 Eigenvalues --- 0.34659 0.34883 0.34998 0.35392 0.35478 Eigenvalues --- 0.35497 0.35514 0.35548 0.35578 0.35619 Eigenvalues --- 0.35827 0.35977 0.36156 0.36446 0.37493 Eigenvalues --- 0.38753 0.39905 0.40289 0.42545 0.42660 Eigenvalues --- 0.43223 0.43635 0.45657 0.45856 0.46003 Eigenvalues --- 0.46720 0.46961 0.47188 0.47508 0.48078 Eigenvalues --- 0.48548 0.49767 0.50196 0.50848 0.52411 Eigenvalues --- 0.52934 0.53713 0.54411 0.56378 0.60114 Eigenvalues --- 0.64594 0.67938 1.30059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.39531710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31490648D-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 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14152 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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=-1.145938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947496 6.664928 2 9 0 -2.011507 10.803133 2.889731 3 9 0 2.350442 9.529464 -0.057385 4 8 0 1.107029 8.410686 4.442223 5 7 0 1.134161 11.170711 5.057500 6 7 0 2.182715 10.901443 5.860903 7 7 0 2.701720 12.555630 4.412697 8 7 0 -0.483063 7.355946 6.490669 9 7 0 3.712678 4.224955 12.039357 10 6 0 3.095477 11.756060 5.439301 11 6 0 1.462197 12.153000 4.199058 12 6 0 -0.086752 10.392948 5.137922 13 6 0 -0.044991 9.172813 4.182699 14 6 0 -1.330240 8.307954 4.366116 15 6 0 -1.303563 7.079369 3.446966 16 6 0 -1.463247 7.860841 5.798748 17 6 0 -2.194698 7.255963 8.035829 18 6 0 -0.875999 7.013154 7.769673 19 6 0 2.938073 4.698258 11.320493 20 6 0 0.107474 6.424445 8.696821 21 6 0 -0.142988 6.372026 10.074301 22 6 0 0.779604 5.803823 10.938405 23 6 0 1.975763 5.285746 10.427668 24 6 0 2.242396 5.340213 9.055329 25 6 0 1.310169 5.907505 8.199278 26 6 0 0.061083 9.664469 2.744108 27 6 0 1.175298 9.353174 1.965819 28 6 0 1.265845 9.842492 0.671817 29 6 0 0.286645 10.641010 0.103424 30 6 0 -0.829847 10.957608 0.870880 31 6 0 -0.920227 10.467498 2.162848 32 1 0 4.075902 11.808840 5.890935 33 1 0 0.774538 12.537139 3.457953 34 1 0 0.973779 7.975264 5.303790 35 1 0 -2.195497 8.928239 4.118761 36 1 0 -2.751212 7.051466 8.938387 37 1 0 -1.057076 6.792595 10.479351 38 1 0 0.584403 5.766374 12.004040 39 1 0 3.171381 4.937443 8.667875 40 1 0 1.505806 5.947184 7.134013 41 1 0 1.965614 8.736371 2.373623 42 1 0 0.400009 11.002635 -0.911414 43 1 0 -1.629125 11.578416 0.483677 44 1 0 -0.935026 11.038167 4.903698 45 1 0 -0.171300 10.052922 6.171595 46 1 0 -0.415631 6.478940 3.655562 47 1 0 -2.191426 6.465182 3.611197 48 1 0 -1.283101 7.386000 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828272 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660525 4.226026 4.800438 0.000000 5 N 5.455278 3.837911 5.507728 2.827903 0.000000 6 N 5.987582 5.140917 6.077548 3.061637 1.348120 7 N 7.641796 5.254063 5.409501 4.441223 2.188838 8 N 2.555509 5.214019 7.458548 2.799465 4.384270 9 N 9.343828 12.639398 13.278730 9.056832 10.180305 10 C 7.260375 5.787025 5.977153 4.017414 2.082106 11 C 6.584039 3.950075 5.078309 3.766986 1.345147 12 C 4.072476 2.987858 5.803165 2.416293 1.449831 13 C 4.022179 2.863022 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882760 2.440620 3.840138 15 C 3.723281 3.831203 5.624517 2.928122 5.027464 16 C 1.734123 4.173733 7.184902 2.957839 4.272144 17 C 1.716959 6.252863 9.556527 5.014857 5.939444 18 C 2.539534 6.282289 8.832019 4.117939 5.355549 19 C 8.188716 11.525866 12.375055 8.027793 9.185414 20 C 3.984517 7.575307 9.555530 4.800611 6.068424 21 C 4.696665 8.645468 10.901268 6.118740 7.058808 22 C 6.071687 9.877477 11.715601 7.007376 7.969582 23 C 6.755366 10.156789 11.317502 6.807754 8.011230 24 C 6.293535 9.271126 10.030107 5.656643 7.155803 25 C 4.977567 7.949339 9.075970 4.519142 6.132135 26 C 5.240820 2.369259 3.620463 2.355752 2.961763 27 C 6.417435 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036242 4.584291 29 C 7.801850 3.615423 2.349607 4.946973 5.053883 30 C 6.868938 2.344342 3.607701 4.795079 4.629312 31 C 5.549077 1.353477 4.062833 3.679102 3.618568 32 H 8.065721 6.861138 6.599642 4.739243 3.123406 33 H 6.731944 3.330421 4.887451 4.255226 2.134246 34 H 4.165582 4.768276 5.749168 0.974498 3.208935 35 H 2.834424 2.249354 6.202195 3.358447 4.122685 36 H 2.452827 7.156005 10.634437 6.078569 6.864808 37 H 4.417731 8.636995 11.407209 6.614264 7.305196 38 H 6.771102 10.732116 12.757653 8.027865 8.818362 39 H 7.120635 9.729110 9.893975 5.846461 7.485900 40 H 4.918531 7.346132 8.078511 3.670641 5.633405 41 H 6.582502 4.511691 2.585902 2.263259 3.717596 42 H 8.834308 4.505986 2.589167 5.989950 6.016242 43 H 7.291832 2.556634 4.508647 5.761175 5.359275 44 H 4.094759 2.295674 6.138633 3.359553 2.079124 45 H 3.531296 3.836640 6.740428 2.705881 2.048143 46 H 4.207407 4.672468 5.544622 2.582435 5.136146 47 H 3.481082 4.401216 6.593700 3.918597 5.940818 48 H 4.619244 3.528228 4.881586 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480349 6.441858 0.000000 9 N 9.224401 11.339671 7.628583 0.000000 10 C 1.319565 1.359512 5.768217 10.032907 0.000000 11 C 2.201651 1.320671 5.661029 11.374922 2.088868 12 C 2.435518 3.602599 3.348189 10.005479 3.474980 13 C 3.281341 4.363573 2.969788 10.016409 4.256142 14 C 4.615346 5.856759 2.477449 10.048907 5.712104 15 C 5.708719 6.853055 3.164466 10.350823 6.722528 16 C 4.747859 6.427218 1.301705 8.885667 6.006987 17 C 6.097669 8.073937 2.308075 7.753215 7.414767 18 C 5.302634 7.401919 1.381215 6.860045 6.610477 19 C 8.298024 10.464789 6.488041 1.157927 9.188350 20 C 5.691446 7.916770 2.466481 5.385890 6.925728 21 C 6.608875 8.853422 3.731777 4.830893 7.807605 22 C 7.330448 9.584690 4.877065 3.508254 8.428080 23 C 7.241148 9.463514 5.082471 2.596093 8.246364 24 C 6.413673 8.592279 4.250739 3.508555 7.413939 25 C 5.582898 7.776385 2.869321 4.832105 6.708978 26 C 3.968102 4.256285 4.434196 11.372076 4.565782 27 C 4.310882 4.309629 5.216642 11.585038 4.639615 28 C 5.374816 4.839115 6.565108 12.913741 5.453274 29 C 6.067246 5.297942 7.223642 13.977481 6.132248 30 C 5.829152 5.250724 6.683881 13.809346 6.075867 31 C 4.846872 4.747696 5.348169 12.568954 5.340545 32 H 2.099626 2.152036 6.400946 9.769869 1.080737 33 H 3.229959 2.150793 6.133816 12.303072 3.150013 34 H 3.214720 4.975900 1.978541 8.181336 4.337555 35 H 5.108554 6.101401 3.321217 10.943640 6.142866 36 H 6.974013 8.972857 3.350900 7.706300 8.280131 37 H 6.979179 9.173081 4.068960 5.637105 8.202547 38 H 8.164659 10.402188 5.836393 3.487596 9.234588 39 H 6.665271 8.738643 4.893295 3.488200 7.544732 40 H 5.159816 7.246194 2.520734 5.647899 6.256368 41 H 4.110449 4.391630 4.985144 10.808863 4.448988 42 H 7.003753 6.004650 8.298735 14.987769 6.940085 43 H 6.625932 5.928605 7.431465 14.701769 6.849207 44 H 3.264236 3.971108 4.035034 10.905899 4.128825 45 H 2.521489 4.196608 2.733621 9.136801 3.756164 46 H 5.583320 6.871484 2.968420 9.613085 6.584648 47 H 6.623798 7.853588 3.464582 10.531427 7.699785 48 H 6.029629 6.830790 4.169463 11.308869 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827246 3.914048 2.551042 1.534591 0.000000 16 C 5.435058 2.956856 2.518796 1.506663 2.483360 17 C 7.216277 4.762559 4.810630 3.914175 4.677924 18 C 6.680903 4.355690 4.268616 3.669747 4.344305 19 C 10.414712 8.933267 8.936913 8.922542 9.254923 20 C 7.408203 5.334088 5.287160 4.936560 5.475484 21 C 8.397306 6.367009 6.524184 6.143350 6.765267 22 C 9.284221 7.446894 7.594051 7.342826 7.879610 23 C 9.285392 7.636680 7.628392 7.536962 7.918413 24 C 8.402746 6.804494 6.607835 6.599994 6.859462 25 C 7.418293 5.607360 5.350850 5.237083 5.548813 26 C 3.205119 2.506568 1.523982 2.531170 3.006495 27 C 3.592867 3.568773 2.536965 3.623759 3.675423 28 C 4.221189 4.698789 3.806975 4.768890 4.683819 29 C 4.521312 5.054417 4.348111 5.121329 5.137443 30 C 4.214166 4.367915 3.843129 4.414492 4.679890 31 C 3.558513 3.090519 2.553830 3.112255 3.643532 32 H 3.132467 4.460882 5.181550 6.618734 7.568324 33 H 1.081515 2.856864 3.537736 4.810495 5.840024 34 H 4.348846 2.645267 1.931026 2.509665 3.071923 35 H 4.876910 2.762402 2.165313 1.092981 2.159902 36 H 8.138777 5.719124 5.868587 4.950109 5.679099 37 H 8.632656 6.514210 6.807171 6.304171 7.042544 38 H 10.123105 8.306576 8.554142 8.274259 8.860694 39 H 8.657707 7.269011 6.957026 7.080258 7.202143 40 H 6.864984 5.126932 4.638955 4.612769 4.771657 41 H 3.906277 3.820707 2.739666 3.875077 3.819062 42 H 5.344952 6.099437 5.431047 6.173119 6.106526 43 H 4.867286 5.044428 4.688195 5.085135 5.397083 44 H 2.736064 1.091209 2.188959 2.810561 4.234379 45 H 3.312030 1.091442 2.178589 2.765467 4.188990 46 H 6.001381 4.198215 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239790 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861020 6.236325 5.758810 10.319627 6.777513 27 C 4.886750 7.252599 6.585456 10.596488 7.417822 28 C 6.136800 8.537808 7.935504 11.943777 8.799179 29 C 6.574814 8.974333 8.560634 12.968000 9.573818 30 C 5.854489 8.179333 7.946961 12.750338 9.092496 31 C 4.506584 6.813966 6.585662 11.490565 7.752112 32 H 6.802747 8.040502 7.144899 9.018600 7.253490 33 H 5.688126 7.593690 7.199279 11.311432 8.078102 34 H 2.489412 4.245077 3.229228 7.127267 3.829906 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818108 2.734903 2.724663 4.588571 2.160816 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027394 2.685768 4.597589 2.150692 41 H 4.924949 7.180555 6.337318 9.864001 6.984304 42 H 7.639952 10.041077 9.638747 13.993088 10.647233 43 H 6.488287 8.720004 8.631023 13.624701 9.850631 44 H 3.342982 5.069722 4.941460 9.816853 6.063086 45 H 2.571645 3.923326 3.505802 8.053061 4.429483 46 H 2.756881 4.791198 4.174114 8.553907 5.068618 47 H 2.695086 4.494743 4.395855 9.426931 5.581234 48 H 3.437677 5.711751 5.399176 10.229321 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086658 9.048553 7.955427 6.740465 27 C 8.739142 9.657213 9.422718 8.216064 7.123681 28 C 10.121050 11.043102 10.790948 9.565952 8.494043 29 C 10.854823 11.875950 11.752531 10.585840 9.433797 30 C 10.305449 11.423961 11.461835 10.391295 9.153612 31 C 8.942487 10.082147 10.175685 9.154099 7.887122 32 H 8.053479 8.508981 8.218472 7.430899 6.914006 33 H 9.089914 10.064529 10.129293 9.234770 8.168177 34 H 5.155125 6.041667 5.872955 4.756777 3.573882 35 H 6.798196 8.069742 8.394609 7.545762 6.169695 36 H 2.924854 4.245391 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130276 8.762109 7.500379 6.509251 42 H 11.934124 12.945654 12.796117 11.610055 10.478237 43 H 11.013409 12.183975 12.307554 11.286145 10.016446 44 H 7.009659 8.170434 8.489833 7.732963 6.498110 45 H 5.364784 6.456124 6.741662 6.029218 4.846723 46 H 6.425416 7.411084 7.280377 6.125299 4.893902 47 H 6.780596 7.934254 8.075940 7.110760 5.798505 48 H 7.825690 8.926534 8.915947 7.805373 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533500 5.463546 6.245170 7.015525 7.070497 33 H 3.044803 3.539026 3.907053 3.884097 3.429565 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022187 4.969726 5.021707 4.065965 36 H 7.287378 8.326586 9.605351 10.008495 9.167020 37 H 8.326579 9.166258 10.530221 11.147903 10.474811 38 H 10.060584 10.676150 12.062271 12.863724 12.365123 39 H 8.192053 8.270464 9.572226 10.686543 10.632278 40 H 5.930994 6.198406 7.549238 8.540933 8.353829 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746471 3.990463 4.917549 4.969189 4.034993 45 H 3.457247 4.471188 5.688341 6.113776 5.417538 46 H 3.347476 3.694253 4.800373 5.516675 5.290038 47 H 4.007627 4.731025 5.656758 5.990229 5.435543 48 H 2.667864 3.178202 3.938773 4.281111 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376452 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966308 4.925193 0.000000 35 H 2.796646 7.125230 4.720375 3.515219 0.000000 36 H 7.805748 8.861662 8.518139 5.285759 5.201912 37 H 9.093287 8.518435 9.254979 5.684145 6.805444 38 H 11.009702 9.277500 10.904817 7.065703 8.938840 39 H 9.467742 7.466300 9.520689 5.037348 8.088527 40 H 7.143624 6.519942 7.581272 2.783141 5.628328 41 H 3.371841 5.124926 4.127987 3.185734 4.516322 42 H 3.388286 7.773938 4.646110 6.937071 6.028469 43 H 2.134547 7.863769 3.942469 6.556776 4.534099 44 H 2.799668 5.165072 2.694385 3.631113 2.580060 45 H 4.099124 4.604427 3.798658 2.526055 3.094577 46 H 4.288521 7.319740 6.177162 2.624137 3.062930 47 H 4.442094 8.545835 6.759371 3.894065 2.514814 48 H 3.111749 7.776599 5.647118 3.725554 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959722 2.479204 0.000000 41 H 8.257328 8.866664 10.172195 7.450056 5.536452 42 H 11.070705 12.230988 13.937769 11.671754 9.566048 43 H 9.655801 11.097064 13.091918 11.581385 9.260969 44 H 5.955756 7.009114 8.973033 8.261382 6.070425 45 H 4.829060 5.474586 7.277568 6.600989 4.538283 46 H 5.804391 6.861043 8.438300 6.353436 4.009277 47 H 5.388510 6.968894 8.867546 7.527528 5.133038 48 H 6.710704 8.105469 9.918243 8.070888 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484780 5.966499 4.506688 0.000000 45 H 4.552395 7.169196 6.066695 1.778073 0.000000 46 H 3.522739 6.479689 6.126833 4.755435 4.377609 47 H 4.896005 6.910719 6.020194 4.915413 4.848548 48 H 3.518279 5.183665 4.622095 4.442300 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925923014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000005 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 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2042 1040. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2583 484. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000055 -0.000003014 -0.000001258 2 9 -0.000000943 -0.000001304 -0.000000251 3 9 0.000001110 0.000002869 0.000000852 4 8 0.000000368 0.000000805 0.000000233 5 7 -0.000001711 0.000000798 0.000000993 6 7 -0.000002342 0.000001530 0.000000886 7 7 -0.000002598 0.000002207 0.000001428 8 7 0.000000569 -0.000000872 -0.000000315 9 7 0.000001259 0.000001303 0.000000183 10 6 -0.000002703 0.000002143 0.000002019 11 6 -0.000002912 0.000000936 0.000001377 12 6 -0.000001344 -0.000000218 0.000000307 13 6 -0.000000026 0.000000146 -0.000000144 14 6 0.000000487 -0.000001191 -0.000000699 15 6 0.000001935 -0.000000844 -0.000000876 16 6 0.000000589 -0.000001545 -0.000000712 17 6 0.000000233 -0.000002733 -0.000001186 18 6 0.000000533 -0.000001472 -0.000000868 19 6 0.000001232 0.000000697 -0.000000032 20 6 0.000000625 -0.000000952 -0.000000562 21 6 0.000000196 -0.000001489 -0.000000792 22 6 0.000000447 -0.000000976 -0.000000484 23 6 0.000000860 0.000000264 -0.000000191 24 6 0.000001468 0.000000748 -0.000000002 25 6 0.000001030 0.000000279 -0.000000212 26 6 -0.000000098 0.000000408 0.000000227 27 6 0.000000469 0.000001507 0.000000465 28 6 0.000000450 0.000001848 0.000000730 29 6 0.000000073 0.000001190 0.000000462 30 6 -0.000000459 0.000000105 0.000000151 31 6 -0.000000401 -0.000000333 0.000000116 32 1 -0.000002756 0.000002978 0.000001994 33 1 -0.000002598 0.000000814 0.000001014 34 1 0.000000526 0.000000549 0.000000143 35 1 0.000000095 -0.000001701 -0.000000752 36 1 0.000000019 -0.000003293 -0.000001388 37 1 -0.000000311 -0.000002324 -0.000000873 38 1 0.000000036 -0.000001335 -0.000000567 39 1 0.000001839 0.000001635 0.000000161 40 1 0.000001539 0.000000615 -0.000000186 41 1 0.000000868 0.000002025 0.000000557 42 1 0.000000115 0.000001518 0.000000579 43 1 -0.000000785 -0.000000449 0.000000022 44 1 -0.000001848 -0.000000879 0.000000081 45 1 -0.000001481 -0.000000559 0.000000154 46 1 0.000002230 -0.000000199 -0.000000713 47 1 0.000002232 -0.000001650 -0.000001307 48 1 0.000001937 -0.000000583 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000113 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 75 107 146 DE= -3.46D-11 DEPred=-1.15D-11 R= 3.02D+00 Trust test= 3.02D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00228 0.00248 0.00416 0.00564 0.00714 Eigenvalues --- 0.00754 0.01047 0.01107 0.01440 0.01637 Eigenvalues --- 0.01749 0.01827 0.01929 0.02095 0.02112 Eigenvalues --- 0.02152 0.02157 0.02181 0.02187 0.02202 Eigenvalues --- 0.02207 0.02214 0.02232 0.02235 0.02254 Eigenvalues --- 0.02268 0.02270 0.02279 0.02344 0.02439 Eigenvalues --- 0.02498 0.03005 0.03306 0.03818 0.04500 Eigenvalues --- 0.04760 0.04933 0.05196 0.05508 0.05562 Eigenvalues --- 0.05664 0.05900 0.06565 0.06989 0.07235 Eigenvalues --- 0.07461 0.07824 0.08815 0.09318 0.12769 Eigenvalues --- 0.14249 0.14982 0.15431 0.15951 0.15976 Eigenvalues --- 0.15981 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16016 0.16037 0.16213 0.17569 0.17840 Eigenvalues --- 0.19037 0.20168 0.21905 0.21990 0.22070 Eigenvalues --- 0.22864 0.22971 0.23173 0.23644 0.23917 Eigenvalues --- 0.24388 0.24523 0.24603 0.24861 0.25023 Eigenvalues --- 0.25067 0.25317 0.25604 0.25804 0.27346 Eigenvalues --- 0.27812 0.29359 0.30237 0.30910 0.31300 Eigenvalues --- 0.33451 0.33729 0.34240 0.34569 0.34610 Eigenvalues --- 0.34625 0.34876 0.34991 0.35391 0.35472 Eigenvalues --- 0.35491 0.35509 0.35547 0.35572 0.35608 Eigenvalues --- 0.35828 0.35978 0.36157 0.36253 0.37485 Eigenvalues --- 0.38716 0.39841 0.40317 0.42547 0.42666 Eigenvalues --- 0.43276 0.43591 0.45670 0.45858 0.46027 Eigenvalues --- 0.46815 0.46925 0.47167 0.47428 0.48076 Eigenvalues --- 0.48564 0.49507 0.50253 0.50383 0.52382 Eigenvalues --- 0.52950 0.53720 0.54449 0.56384 0.60110 Eigenvalues --- 0.64547 0.67877 1.30047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.52176238D-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= 2.28240667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23695 0.00000 0.00000 -0.00001 -0.00001 1.23694 D6 -0.88286 -0.00000 0.00000 -0.00001 -0.00001 -0.88287 D7 -2.98105 -0.00000 0.00000 -0.00001 -0.00001 -2.98106 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 0.00000 -0.00000 -0.00000 3.08471 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07921 0.00000 0.00000 0.00000 0.00000 -3.07920 D13 0.07110 0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57202 -0.00000 0.00000 -0.00001 -0.00001 -1.57203 D15 2.57298 0.00000 0.00000 -0.00001 -0.00001 2.57297 D16 0.52034 -0.00000 0.00000 -0.00001 -0.00001 0.52033 D17 1.49285 -0.00000 0.00000 -0.00002 -0.00002 1.49284 D18 -0.64533 -0.00000 0.00000 -0.00001 -0.00001 -0.64535 D19 -2.69798 -0.00000 0.00000 -0.00001 -0.00001 -2.69799 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D24 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D25 3.13750 0.00000 0.00000 -0.00000 -0.00000 3.13750 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12764 D28 0.01258 0.00000 0.00000 0.00000 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0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000230 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.473997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947443 6.664913 2 9 0 -2.011507 10.803149 2.889734 3 9 0 2.350425 9.529451 -0.057392 4 8 0 1.107016 8.410678 4.442216 5 7 0 1.134180 11.170689 5.057510 6 7 0 2.182717 10.901409 5.860932 7 7 0 2.701778 12.555568 4.412714 8 7 0 -0.483067 7.355962 6.490671 9 7 0 3.712707 4.225025 12.039365 10 6 0 3.095503 11.756002 5.439334 11 6 0 1.462249 12.152961 4.199062 12 6 0 -0.086747 10.392950 5.137921 13 6 0 -0.044999 9.172815 4.182698 14 6 0 -1.330254 8.307965 4.366118 15 6 0 -1.303597 7.079387 3.446958 16 6 0 -1.463258 7.860840 5.798746 17 6 0 -2.194715 7.255913 8.035812 18 6 0 -0.876006 7.013143 7.769666 19 6 0 2.938096 4.698313 11.320497 20 6 0 0.107474 6.424451 8.696817 21 6 0 -0.143007 6.371993 10.074292 22 6 0 0.779592 5.803806 10.938398 23 6 0 1.975778 5.285785 10.427670 24 6 0 2.242430 5.340291 9.055336 25 6 0 1.310196 5.907567 8.199282 26 6 0 0.061075 9.664471 2.744107 27 6 0 1.175285 9.353169 1.965814 28 6 0 1.265833 9.842486 0.671812 29 6 0 0.286636 10.641011 0.103422 30 6 0 -0.829852 10.957617 0.870881 31 6 0 -0.920232 10.467507 2.162849 32 1 0 4.075922 11.808768 5.890983 33 1 0 0.774609 12.537106 3.457942 34 1 0 0.973769 7.975265 5.303789 35 1 0 -2.195508 8.928260 4.118774 36 1 0 -2.751232 7.051390 8.938362 37 1 0 -1.057117 6.792519 10.479336 38 1 0 0.584375 5.766326 12.004030 39 1 0 3.171438 4.937565 8.667888 40 1 0 1.505848 5.947275 7.134021 41 1 0 1.965598 8.736359 2.373616 42 1 0 0.400000 11.002636 -0.911416 43 1 0 -1.629126 11.578431 0.483680 44 1 0 -0.935007 11.038183 4.903688 45 1 0 -0.171312 10.052926 6.171593 46 1 0 -0.415669 6.478948 3.655542 47 1 0 -2.191465 6.465207 3.611191 48 1 0 -1.283141 7.386026 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828302 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660533 4.226026 4.800437 0.000000 5 N 5.455321 3.837927 5.507735 2.827894 0.000000 6 N 5.987606 5.140932 6.077578 3.061638 1.348119 7 N 7.641841 5.254093 5.409499 4.441199 2.188838 8 N 2.555509 5.214016 7.458543 2.799457 4.384243 9 N 9.343828 12.639386 13.278715 9.056820 10.180243 10 C 7.260405 5.787049 5.977179 4.017402 2.082106 11 C 6.584092 3.950103 5.078294 3.766961 1.345147 12 C 4.072523 2.987860 5.803164 2.416294 1.449831 13 C 4.022197 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723253 3.831193 5.624514 2.928127 5.027464 16 C 1.734123 4.173740 7.184900 2.957837 4.272144 17 C 1.716959 6.252884 9.556528 5.014862 5.939470 18 C 2.539534 6.282296 8.832016 4.117937 5.355542 19 C 8.188716 11.525855 12.375040 8.027780 9.185356 20 C 3.984517 7.575307 9.555523 4.800605 6.068398 21 C 4.696665 8.645478 10.901274 6.118747 7.058809 22 C 6.071686 9.877482 11.715603 7.007379 7.969568 23 C 6.755367 10.156781 11.317490 6.807742 8.011180 24 C 6.293536 9.271107 10.030081 5.656617 7.155723 25 C 4.977568 7.949323 9.075946 4.519114 6.132061 26 C 5.240836 2.369259 3.620463 2.355752 2.961771 27 C 6.417443 3.621010 2.346358 2.650569 3.586594 28 C 7.575756 4.072224 1.343901 4.036242 4.584300 29 C 7.801863 3.615423 2.349607 4.946973 5.053898 30 C 6.868957 2.344342 3.607701 4.795079 4.629329 31 C 5.549099 1.353477 4.062833 3.679102 3.618582 32 H 8.065743 6.861163 6.599681 4.739234 3.123406 33 H 6.732008 3.330452 4.887408 4.255197 2.134246 34 H 4.165589 4.768276 5.749169 0.974499 3.208913 35 H 2.834428 2.249355 6.202201 3.358447 4.122685 36 H 2.452826 7.156031 10.634439 6.078574 6.864843 37 H 4.417729 8.637017 11.407225 6.614282 7.305228 38 H 6.771101 10.732127 12.757662 8.027874 8.818365 39 H 7.120636 9.729082 9.893937 5.846422 7.485792 40 H 4.918533 7.346105 8.078473 3.670590 5.633302 41 H 6.582507 4.511692 2.585901 2.263259 3.717594 42 H 8.834321 4.505986 2.589167 5.989950 6.016257 43 H 7.291853 2.556634 4.508647 5.761175 5.359294 44 H 4.094830 2.295670 6.138620 3.359553 2.079124 45 H 3.531336 3.836632 6.740433 2.705890 2.048142 46 H 4.207380 4.672459 5.544612 2.582442 5.136145 47 H 3.481036 4.401206 6.593698 3.918601 5.940818 48 H 4.619219 3.528211 4.881587 3.307321 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480309 6.441820 0.000000 9 N 9.224317 11.339565 7.628584 0.000000 10 C 1.319565 1.359512 5.768173 10.032795 0.000000 11 C 2.201651 1.320671 5.661001 11.374845 2.088868 12 C 2.435517 3.602599 3.348178 10.005452 3.474979 13 C 3.281345 4.363566 2.969781 10.016396 4.256142 14 C 4.615342 5.856755 2.477451 10.048909 5.712099 15 C 5.708722 6.853048 3.164483 10.350852 6.722527 16 C 4.747847 6.427214 1.301705 8.885668 6.006976 17 C 6.097676 8.073960 2.308074 7.753215 7.414776 18 C 5.302609 7.401901 1.381215 6.860045 6.610450 19 C 8.297943 10.464692 6.488041 1.157927 9.188244 20 C 5.691400 7.916726 2.466481 5.385890 6.925673 21 C 6.608858 8.853410 3.731779 4.830892 7.807582 22 C 7.330415 9.584657 4.877066 3.508253 8.428036 23 C 7.241074 9.463430 5.082471 2.596093 8.246271 24 C 6.413565 8.592157 4.250738 3.508556 7.413808 25 C 5.582799 7.776280 2.869319 4.832105 6.708862 26 C 3.968120 4.256290 4.434191 11.372063 4.565798 27 C 4.310905 4.309624 5.216637 11.585025 4.639632 28 C 5.374845 4.839122 6.565103 12.913726 5.453302 29 C 6.067277 5.297965 7.223638 13.977467 6.132283 30 C 5.829179 5.250756 6.683877 13.809332 6.075902 31 C 4.846893 4.747720 5.348165 12.568941 5.340571 32 H 2.099626 2.152036 6.400897 9.769733 1.080737 33 H 3.229958 2.150793 6.133796 12.303005 3.150014 34 H 3.214698 4.975862 1.978534 8.181324 4.337522 35 H 5.108549 6.101407 3.321215 10.943637 6.142865 36 H 6.974028 8.972892 3.350899 7.706300 8.280150 37 H 6.979195 9.173110 4.068962 5.637104 8.202563 38 H 8.164645 10.402176 5.836394 3.487595 9.234566 39 H 6.665134 8.738481 4.893294 3.488201 7.544562 40 H 5.159685 7.246054 2.520730 5.647900 6.256219 41 H 4.110469 4.391610 4.985138 10.808850 4.448995 42 H 7.003786 6.004677 8.298731 14.987754 6.940124 43 H 6.625959 5.928645 7.431463 14.701755 6.849245 44 H 3.264234 3.971111 4.035036 10.905882 4.128824 45 H 2.521485 4.196608 2.733608 9.136782 3.756162 46 H 5.583324 6.871469 2.968443 9.613123 6.584644 47 H 6.623796 7.853582 3.464603 10.531466 7.699782 48 H 6.029638 6.830787 4.169477 11.308898 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551043 1.534591 0.000000 16 C 5.435061 2.956865 2.518799 1.506664 2.483359 17 C 7.216309 4.762594 4.810642 3.914175 4.677910 18 C 6.680897 4.355698 4.268618 3.669748 4.344310 19 C 10.414641 8.933242 8.936901 8.922544 9.254950 20 C 7.408174 5.334083 5.287156 4.936562 5.475498 21 C 8.397307 6.367025 6.524192 6.143354 6.765274 22 C 9.284204 7.446900 7.594054 7.342829 7.879623 23 C 9.285331 7.636660 7.628382 7.536964 7.918437 24 C 8.402652 6.804452 6.607811 6.599995 6.859494 25 C 7.418210 5.607321 5.350827 5.237083 5.548843 26 C 3.205116 2.506567 1.523982 2.531170 3.006491 27 C 3.592852 3.568772 2.536965 3.623759 3.675422 28 C 4.221181 4.698789 3.806975 4.768891 4.683815 29 C 4.521319 5.054417 4.348111 5.121329 5.137435 30 C 4.214186 4.367915 3.843129 4.414491 4.679880 31 C 3.558530 3.090519 2.553830 3.112255 3.643524 32 H 3.132467 4.460881 5.181551 6.618729 7.568324 33 H 1.081515 2.856864 3.537723 4.810495 5.840014 34 H 4.348814 2.645261 1.931025 2.509669 3.071940 35 H 4.876918 2.762398 2.165313 1.092981 2.159902 36 H 8.138822 5.719165 5.868601 4.950109 5.679080 37 H 8.632694 6.514249 6.807191 6.304175 7.042542 38 H 10.123107 8.306594 8.554151 8.274263 8.860702 39 H 8.657579 7.268952 6.956992 7.080258 7.202183 40 H 6.864869 5.126870 4.638916 4.612767 4.771697 41 H 3.906249 3.820706 2.739666 3.875078 3.819065 42 H 5.344961 6.099436 5.431047 6.173119 6.106517 43 H 4.867314 5.044428 4.688196 5.085134 5.397071 44 H 2.736068 1.091209 2.188959 2.810568 4.234382 45 H 3.312031 1.091442 2.178590 2.765461 4.188990 46 H 6.001368 4.198219 2.769874 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239789 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722141 1.400446 26 C 3.861022 6.236336 5.758811 10.319615 6.777510 27 C 4.886749 7.252603 6.585455 10.596475 7.417816 28 C 6.136800 8.537813 7.935502 11.943763 8.799174 29 C 6.574815 8.974341 8.560635 12.967986 9.573814 30 C 5.854492 8.179346 7.946964 12.750325 9.092493 31 C 4.506588 6.813981 6.585665 11.490553 7.752110 32 H 6.802731 8.040501 7.144863 9.018472 7.253423 33 H 5.688135 7.593733 7.199283 11.311372 8.078084 34 H 2.489412 4.245080 3.229225 7.127255 3.829899 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818110 2.734899 2.724663 4.588571 2.160815 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673579 3.405810 40 H 3.776279 4.027397 2.685768 4.597589 2.150692 41 H 4.924947 7.180557 6.337314 9.863988 6.984298 42 H 7.639954 10.041085 9.638747 13.993074 10.647229 43 H 6.488291 8.720020 8.631028 13.624689 9.850629 44 H 3.343006 5.069776 4.941484 9.816839 6.063095 45 H 2.571648 3.923360 3.505811 8.053044 4.429481 46 H 2.756881 4.791184 4.174122 8.553942 5.068638 47 H 2.695083 4.494719 4.395859 9.426967 5.581251 48 H 3.437676 5.711738 5.399180 10.229348 6.521014 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038263 9.086661 9.048542 7.955404 6.740443 27 C 8.739148 9.657215 9.422706 8.216039 7.123658 28 C 10.121056 11.043105 10.790936 9.565928 8.494020 29 C 10.854831 11.875953 11.752520 10.585817 9.433776 30 C 10.305458 11.423965 11.461825 10.391273 9.153593 31 C 8.942496 10.082151 10.175676 9.154078 7.887103 32 H 8.053444 8.508923 8.218360 7.430748 6.913875 33 H 9.089924 10.064521 10.129243 9.234688 8.168106 34 H 5.155130 6.041668 5.872944 4.756752 3.573855 35 H 6.798195 8.069740 8.394606 7.545758 6.169692 36 H 2.924851 4.245389 5.261180 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130278 8.762097 7.500353 6.509225 42 H 11.934131 12.945657 12.796106 11.610032 10.478216 43 H 11.013418 12.183979 12.307544 11.286125 10.016428 44 H 7.009689 8.170452 8.489825 7.732934 6.498085 45 H 5.364804 6.456134 6.741648 6.029183 4.846689 46 H 6.425428 7.411103 7.280409 6.125341 4.893941 47 H 6.780600 7.934267 8.075972 7.110806 5.798549 48 H 7.825698 8.926548 8.915970 7.805404 6.523572 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533519 5.463571 6.245207 7.015569 7.070537 33 H 3.044787 3.538989 3.907019 3.884083 3.429572 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742969 4.022191 4.969732 5.021713 4.065970 36 H 7.287390 8.326592 9.605357 10.008506 9.167036 37 H 8.326598 9.166275 10.530239 11.147922 10.474832 38 H 10.060594 10.676159 12.062281 12.863734 12.365133 39 H 8.192019 8.270427 9.572189 10.686508 10.632246 40 H 5.930958 6.198366 7.549200 8.540899 8.353798 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746462 3.990452 4.917536 4.969176 4.034982 45 H 3.457247 4.471192 5.688344 6.113776 5.417535 46 H 3.347470 3.694247 4.800363 5.516662 5.290024 47 H 4.007625 4.731024 5.656754 5.990222 5.435534 48 H 2.667860 3.178203 3.938770 4.281101 3.911039 31 32 33 34 35 31 C 0.000000 32 H 6.376481 0.000000 33 H 2.972035 4.165193 0.000000 34 H 4.434412 4.966276 4.925161 0.000000 35 H 2.796650 7.125228 4.720388 3.515220 0.000000 36 H 7.805767 8.861670 8.518195 5.285763 5.201913 37 H 9.093307 8.518441 9.255025 5.684160 6.805445 38 H 11.009713 9.277464 10.904828 7.065710 8.938838 39 H 9.467711 7.466105 9.520575 5.037314 8.088522 40 H 7.143592 6.519779 7.581170 2.783092 5.628323 41 H 3.371841 5.124942 4.127940 3.185735 4.516326 42 H 3.388286 7.773987 4.646097 6.937072 6.028475 43 H 2.134547 7.863812 3.942491 6.556776 4.534104 44 H 2.799658 5.165071 2.694391 3.631112 2.580063 45 H 4.099120 4.604424 3.798661 2.526057 3.094560 46 H 4.288510 7.319737 6.177142 2.624161 3.062930 47 H 4.442086 8.545831 6.759366 3.894081 2.514814 48 H 3.111736 7.776608 5.647103 3.725572 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866681 10.172204 7.450017 5.536409 42 H 11.070716 12.231007 13.937779 11.671719 9.566015 43 H 9.655820 11.097085 13.091929 11.581354 9.260940 44 H 5.955820 7.009168 8.973062 8.261334 6.070379 45 H 4.829101 5.474629 7.277590 6.600938 4.538227 46 H 5.804372 6.861046 8.438315 6.353487 4.009329 47 H 5.388478 6.968880 8.867551 7.527589 5.133099 48 H 6.710687 8.105469 9.918253 8.070927 5.680749 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484771 5.966485 4.506677 0.000000 45 H 4.552402 7.169196 6.066691 1.778073 0.000000 46 H 3.522736 6.479674 6.126819 4.755439 4.377617 47 H 4.896008 6.910711 6.020183 4.915419 4.848545 48 H 3.518287 5.183655 4.622077 4.442295 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930221303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000019 -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 3.66D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2437 585. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000067 -0.000002897 -0.000001257 2 9 -0.000000914 -0.000001359 -0.000000272 3 9 0.000001083 0.000002892 0.000000861 4 8 0.000000490 0.000000800 0.000000201 5 7 -0.000001832 0.000000826 0.000000772 6 7 -0.000002033 0.000001259 0.000001224 7 7 -0.000003016 0.000002202 0.000001733 8 7 0.000000482 -0.000000910 -0.000000521 9 7 0.000001309 0.000001231 0.000000112 10 6 -0.000002682 0.000002269 0.000001642 11 6 -0.000002527 0.000001255 0.000001226 12 6 -0.000001595 -0.000000357 0.000000284 13 6 -0.000000183 0.000000029 0.000000020 14 6 0.000000537 -0.000001155 -0.000000624 15 6 0.000001837 -0.000000759 -0.000000844 16 6 0.000000526 -0.000001554 -0.000000797 17 6 0.000000169 -0.000002620 -0.000001127 18 6 0.000000505 -0.000001557 -0.000000673 19 6 0.000001098 0.000000774 0.000000122 20 6 0.000000656 -0.000000908 -0.000000633 21 6 0.000000174 -0.000001452 -0.000000657 22 6 0.000000349 -0.000000840 -0.000000440 23 6 0.000001049 0.000000174 -0.000000275 24 6 0.000001349 0.000000697 -0.000000048 25 6 0.000001168 0.000000220 -0.000000287 26 6 -0.000000047 0.000000372 0.000000149 27 6 0.000000557 0.000001468 0.000000438 28 6 0.000000470 0.000001853 0.000000739 29 6 0.000000131 0.000001183 0.000000371 30 6 -0.000000406 0.000000108 0.000000207 31 6 -0.000000583 -0.000000244 0.000000095 32 1 -0.000002816 0.000002943 0.000001988 33 1 -0.000002534 0.000000805 0.000001080 34 1 0.000000464 0.000000557 0.000000072 35 1 0.000000122 -0.000001710 -0.000000777 36 1 0.000000016 -0.000003284 -0.000001385 37 1 -0.000000248 -0.000002278 -0.000000850 38 1 0.000000059 -0.000001272 -0.000000524 39 1 0.000001830 0.000001543 0.000000120 40 1 0.000001531 0.000000535 -0.000000181 41 1 0.000000850 0.000002037 0.000000584 42 1 0.000000116 0.000001507 0.000000599 43 1 -0.000000820 -0.000000460 0.000000040 44 1 -0.000001896 -0.000000898 0.000000169 45 1 -0.000001427 -0.000000559 0.000000179 46 1 0.000002306 -0.000000208 -0.000000716 47 1 0.000002308 -0.000001633 -0.000001323 48 1 0.000001952 -0.000000629 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 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 0.000000224 RMS 0.000000053 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 75 147 DE= 2.73D-12 DEPred=-5.47D-11 R=-4.98D-02 Trust test=-4.98D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00228 0.00246 0.00419 0.00589 0.00714 Eigenvalues --- 0.00721 0.01046 0.01132 0.01447 0.01636 Eigenvalues --- 0.01748 0.01827 0.01929 0.02095 0.02111 Eigenvalues --- 0.02151 0.02156 0.02182 0.02187 0.02202 Eigenvalues --- 0.02207 0.02214 0.02231 0.02235 0.02254 Eigenvalues --- 0.02268 0.02271 0.02280 0.02346 0.02436 Eigenvalues --- 0.02498 0.03005 0.03298 0.03824 0.04504 Eigenvalues --- 0.04776 0.04937 0.05206 0.05506 0.05563 Eigenvalues --- 0.05665 0.05901 0.06565 0.06991 0.07240 Eigenvalues --- 0.07626 0.07841 0.08815 0.09339 0.12777 Eigenvalues --- 0.14260 0.14983 0.15470 0.15951 0.15976 Eigenvalues --- 0.15982 0.15996 0.16001 0.16004 0.16011 Eigenvalues --- 0.16016 0.16041 0.16217 0.17570 0.17839 Eigenvalues --- 0.19061 0.20210 0.21905 0.21990 0.22179 Eigenvalues --- 0.22866 0.22973 0.23199 0.23642 0.23919 Eigenvalues --- 0.24388 0.24537 0.24615 0.24867 0.25023 Eigenvalues --- 0.25069 0.25318 0.25605 0.25800 0.27458 Eigenvalues --- 0.27868 0.29371 0.30295 0.30995 0.31300 Eigenvalues --- 0.33455 0.33838 0.34265 0.34569 0.34610 Eigenvalues --- 0.34638 0.34895 0.34997 0.35391 0.35481 Eigenvalues --- 0.35500 0.35510 0.35547 0.35576 0.35612 Eigenvalues --- 0.35826 0.35983 0.36158 0.36399 0.37485 Eigenvalues --- 0.38753 0.39892 0.40317 0.42547 0.42666 Eigenvalues --- 0.43271 0.43642 0.45674 0.45859 0.46024 Eigenvalues --- 0.46861 0.46962 0.47167 0.47435 0.48081 Eigenvalues --- 0.48579 0.49749 0.50262 0.50668 0.52390 Eigenvalues --- 0.52943 0.53722 0.54450 0.56390 0.60109 Eigenvalues --- 0.64573 0.67927 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.61915834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27575590D-03 Quartic linear search produced a step of -0.61958. Iteration 1 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 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 0.000154 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.401614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947504 6.664932 2 9 0 -2.011502 10.803141 2.889737 3 9 0 2.350433 9.529454 -0.057390 4 8 0 1.107028 8.410684 4.442222 5 7 0 1.134167 11.170709 5.057495 6 7 0 2.182721 10.901443 5.860899 7 7 0 2.701729 12.555620 4.412683 8 7 0 -0.483066 7.355946 6.490671 9 7 0 3.712682 4.224965 12.039359 10 6 0 3.095485 11.756055 5.439292 11 6 0 1.462204 12.152993 4.199049 12 6 0 -0.086747 10.392949 5.137923 13 6 0 -0.044991 9.172814 4.182700 14 6 0 -1.330241 8.307956 4.366118 15 6 0 -1.303564 7.079369 3.446971 16 6 0 -1.463248 7.860845 5.798751 17 6 0 -2.194700 7.255966 8.035831 18 6 0 -0.876002 7.013153 7.769674 19 6 0 2.938075 4.698264 11.320495 20 6 0 0.107471 6.424444 8.696822 21 6 0 -0.143005 6.371995 10.074298 22 6 0 0.779589 5.803793 10.938402 23 6 0 1.975762 5.285749 10.427669 24 6 0 2.242408 5.340245 9.055334 25 6 0 1.310180 5.907535 8.199283 26 6 0 0.061082 9.664469 2.744109 27 6 0 1.175293 9.353169 1.965817 28 6 0 1.265840 9.842487 0.671815 29 6 0 0.286641 10.641009 0.103425 30 6 0 -0.829847 10.957613 0.870884 31 6 0 -0.920227 10.467502 2.162851 32 1 0 4.075910 11.808836 5.890925 33 1 0 0.774546 12.537129 3.457941 34 1 0 0.973775 7.975259 5.303789 35 1 0 -2.195498 8.928241 4.118762 36 1 0 -2.751215 7.051472 8.938388 37 1 0 -1.057105 6.792537 10.479346 38 1 0 0.584376 5.766322 12.004035 39 1 0 3.171406 4.937500 8.667882 40 1 0 1.505828 5.947236 7.134021 41 1 0 1.965608 8.736361 2.373618 42 1 0 0.400005 11.002635 -0.911414 43 1 0 -1.629123 11.578425 0.483682 44 1 0 -0.935021 11.038168 4.903702 45 1 0 -0.171291 10.052923 6.171596 46 1 0 -0.415634 6.478939 3.655570 47 1 0 -2.191429 6.465185 3.611201 48 1 0 -1.283100 7.385999 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828271 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660525 4.226025 4.800439 0.000000 5 N 5.455280 3.837905 5.507728 2.827903 0.000000 6 N 5.987584 5.140912 6.077550 3.061640 1.348119 7 N 7.641798 5.254056 5.409495 4.441221 2.188838 8 N 2.555509 5.214020 7.458549 2.799466 4.384273 9 N 9.343830 12.639393 13.278729 9.056829 10.180300 10 C 7.260378 5.787019 5.977153 4.017414 2.082106 11 C 6.584040 3.950067 5.078304 3.766983 1.345147 12 C 4.072477 2.987855 5.803166 2.416293 1.449831 13 C 4.022178 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978215 5.882758 2.440619 3.840138 15 C 3.723281 3.831209 5.624513 2.928118 5.027463 16 C 1.734123 4.173733 7.184901 2.957839 4.272145 17 C 1.716959 6.252862 9.556526 5.014858 5.939449 18 C 2.539534 6.282289 8.832020 4.117941 5.355555 19 C 8.188717 11.525863 12.375054 8.027791 9.185412 20 C 3.984518 7.575306 9.555532 4.800612 6.068429 21 C 4.696665 8.645476 10.901279 6.118751 7.058834 22 C 6.071687 9.877483 11.715611 7.007385 7.969603 23 C 6.755368 10.156787 11.317503 6.807752 8.011230 24 C 6.293537 9.271115 10.030099 5.656632 7.155783 25 C 4.977570 7.949328 9.075961 4.519130 6.132113 26 C 5.240819 2.369259 3.620463 2.355752 2.961761 27 C 6.417433 3.621010 2.346358 2.650570 3.586589 28 C 7.575745 4.072224 1.343901 4.036243 4.584289 29 C 7.801848 3.615423 2.349607 4.946974 5.053880 30 C 6.868937 2.344342 3.607701 4.795080 4.629307 31 C 5.549076 1.353477 4.062834 3.679102 3.618563 32 H 8.065725 6.861133 6.599644 4.739244 3.123406 33 H 6.731944 3.330411 4.887440 4.255221 2.134246 34 H 4.165581 4.768275 5.749169 0.974498 3.208939 35 H 2.834424 2.249357 6.202192 3.358447 4.122688 36 H 2.452826 7.156003 10.634436 6.078569 6.864812 37 H 4.417729 8.637012 11.407227 6.614283 7.305240 38 H 6.771101 10.732127 12.757667 8.027877 8.818394 39 H 7.120638 9.729093 9.893958 5.846440 7.485862 40 H 4.918535 7.346113 8.078492 3.670613 5.633361 41 H 6.582501 4.511691 2.585901 2.263261 3.717599 42 H 8.834306 4.505986 2.589167 5.989951 6.016238 43 H 7.291830 2.556634 4.508647 5.761175 5.359269 44 H 4.094757 2.295670 6.138636 3.359553 2.079124 45 H 3.531300 3.836639 6.740428 2.705879 2.048142 46 H 4.207406 4.672474 5.544622 2.582433 5.136145 47 H 3.481083 4.401221 6.593695 3.918594 5.940818 48 H 4.619245 3.528237 4.881579 3.307307 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480355 6.441861 0.000000 9 N 9.224397 11.339666 7.628583 0.000000 10 C 1.319565 1.359512 5.768222 10.032902 0.000000 11 C 2.201651 1.320671 5.661031 11.374917 2.088868 12 C 2.435517 3.602599 3.348191 10.005474 3.474979 13 C 3.281342 4.363570 2.969790 10.016407 4.256142 14 C 4.615348 5.856757 2.477449 10.048906 5.712104 15 C 5.708719 6.853050 3.164463 10.350821 6.722527 16 C 4.747861 6.427218 1.301705 8.885667 6.006989 17 C 6.097675 8.073943 2.308074 7.753217 7.414774 18 C 5.302641 7.401925 1.381215 6.860045 6.610485 19 C 8.298022 10.464787 6.488040 1.157927 9.188348 20 C 5.691453 7.916776 2.466481 5.385890 6.925735 21 C 6.608906 8.853453 3.731780 4.830893 7.807638 22 C 7.330474 9.584717 4.877067 3.508254 8.428108 23 C 7.241149 9.463515 5.082470 2.596092 8.246366 24 C 6.413650 8.592254 4.250736 3.508555 7.413914 25 C 5.582875 7.776361 2.869317 4.832105 6.708953 26 C 3.968102 4.256280 4.434197 11.372073 4.565780 27 C 4.310885 4.309624 5.216643 11.585036 4.639615 28 C 5.374817 4.839108 6.565109 12.913739 5.453273 29 C 6.067244 5.297933 7.223643 13.977479 6.132244 30 C 5.829148 5.250715 6.683882 13.809343 6.075862 31 C 4.846869 4.747688 5.348170 12.568950 5.340540 32 H 2.099626 2.152036 6.400952 9.769865 1.080737 33 H 3.229959 2.150793 6.133816 12.303067 3.150013 34 H 3.214728 4.975902 1.978541 8.181334 4.337561 35 H 5.108558 6.101402 3.321218 10.943640 6.142868 36 H 6.974019 8.972863 3.350899 7.706305 8.280138 37 H 6.979229 9.173133 4.068965 5.637104 8.202601 38 H 8.164698 10.402229 5.836395 3.487596 9.234631 39 H 6.665228 8.738597 4.893291 3.488200 7.544684 40 H 5.159766 7.246144 2.520726 5.647899 6.256316 41 H 4.110455 4.391628 4.985145 10.808863 4.448992 42 H 7.003751 6.004640 8.298736 14.987767 6.940080 43 H 6.625927 5.928595 7.431466 14.701765 6.849200 44 H 3.264235 3.971110 4.035034 10.905892 4.128825 45 H 2.521486 4.196608 2.733624 9.136793 3.756162 46 H 5.583320 6.871479 2.968415 9.613080 6.584647 47 H 6.623799 7.853584 3.464580 10.531428 7.699785 48 H 6.029628 6.830783 4.169460 11.308864 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754994 2.547382 1.559964 0.000000 15 C 5.827242 3.914048 2.551042 1.534591 0.000000 16 C 5.435057 2.956856 2.518796 1.506663 2.483359 17 C 7.216281 4.762562 4.810631 3.914174 4.677921 18 C 6.680908 4.355693 4.268618 3.669747 4.344302 19 C 10.414709 8.933262 8.936912 8.922541 9.254920 20 C 7.408208 5.334090 5.287161 4.936560 5.475480 21 C 8.397333 6.367028 6.524195 6.143354 6.765260 22 C 9.284244 7.446908 7.594059 7.342828 7.879604 23 C 9.285392 7.636678 7.628392 7.536962 7.918410 24 C 8.402723 6.804476 6.607824 6.599991 6.859462 25 C 7.418270 5.607341 5.350839 5.237079 5.548813 26 C 3.205112 2.506567 1.523982 2.531170 3.006495 27 C 3.592861 3.568773 2.536965 3.623757 3.675420 28 C 4.221182 4.698789 3.806975 4.768889 4.683818 29 C 4.521303 5.054416 4.348111 5.121328 5.137444 30 C 4.214156 4.367913 3.843128 4.414492 4.679893 31 C 3.558504 3.090517 2.553829 3.112256 3.643536 32 H 3.132467 4.460881 5.181551 6.618736 7.568323 33 H 1.081515 2.856865 3.537730 4.810491 5.840018 34 H 4.348847 2.645268 1.931026 2.509662 3.071916 35 H 4.876910 2.762406 2.165314 1.092981 2.159902 36 H 8.138781 5.719126 5.868587 4.950109 5.679097 37 H 8.632702 6.514243 6.807191 6.304177 7.042536 38 H 10.123140 8.306598 8.554155 8.274263 8.860686 39 H 8.657666 7.268982 6.957007 7.080252 7.202144 40 H 6.864939 5.126896 4.638932 4.612762 4.771661 41 H 3.906274 3.820710 2.739667 3.875075 3.819057 42 H 5.344943 6.099436 5.431046 6.173118 6.106527 43 H 4.867276 5.044426 4.688195 5.085136 5.397088 44 H 2.736066 1.091209 2.188959 2.810561 4.234380 45 H 3.312030 1.091442 2.178589 2.765470 4.188991 46 H 6.001377 4.198215 2.769874 2.164876 1.091994 47 H 6.785703 4.710403 3.502151 2.169643 1.092016 48 H 5.788077 4.239790 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195711 4.263968 1.438166 2.789798 24 C 5.539915 4.939364 3.765107 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722142 1.400446 26 C 3.861020 6.236325 5.758811 10.319625 6.777514 27 C 4.886749 7.252598 6.585457 10.596487 7.417823 28 C 6.136799 8.537808 7.935504 11.943776 8.799180 29 C 6.574813 8.974332 8.560635 12.967998 9.573818 30 C 5.854489 8.179332 7.946962 12.750335 9.092496 31 C 4.506584 6.813966 6.585662 11.490563 7.752113 32 H 6.802750 8.040510 7.144907 9.018599 7.253499 33 H 5.688124 7.593694 7.199283 11.311429 8.078106 34 H 2.489410 4.245076 3.229228 7.127266 3.829907 35 H 2.120822 4.259100 4.328717 9.803633 5.703621 36 H 3.488735 1.079878 2.209929 6.601518 2.936598 37 H 4.818113 2.734896 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185296 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027400 2.685768 4.597589 2.150692 41 H 4.924948 7.180556 6.337319 9.864001 6.984307 42 H 7.639952 10.041076 9.638747 13.993087 10.647234 43 H 6.488286 8.720004 8.631024 13.624698 9.850631 44 H 3.342981 5.069722 4.941460 9.816847 6.063085 45 H 2.571648 3.923331 3.505806 8.053055 4.429485 46 H 2.756879 4.791193 4.174108 8.553902 5.068612 47 H 2.695086 4.494741 4.395853 9.426931 5.581231 48 H 3.437676 5.711749 5.399173 10.229317 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038265 9.086666 9.048552 7.955417 6.740454 27 C 8.739152 9.657222 9.422718 8.216054 7.123671 28 C 10.121060 11.043111 10.790948 9.565943 8.494033 29 C 10.854833 11.875958 11.752531 10.585831 9.433787 30 C 10.305459 11.423968 11.461834 10.391285 9.153603 31 C 8.942497 10.082154 10.175684 9.154089 7.887111 32 H 8.053515 8.509012 8.218475 7.430873 6.913981 33 H 9.089938 10.064548 10.129292 9.234748 8.168155 34 H 5.155135 6.041675 5.872955 4.756766 3.573869 35 H 6.798201 8.069746 8.394610 7.545759 6.169692 36 H 2.924849 4.245389 5.261184 5.279986 4.283667 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326881 9.130286 8.762110 7.500370 6.509241 42 H 11.934134 12.945662 12.796117 11.610046 10.478228 43 H 11.013418 12.183982 12.307552 11.286135 10.016436 44 H 7.009674 8.170445 8.489830 7.732945 6.498091 45 H 5.364804 6.456138 6.741658 6.029198 4.846702 46 H 6.425405 7.411074 7.280372 6.125297 4.893901 47 H 6.780587 7.934246 8.075940 7.110766 5.798512 48 H 7.825685 8.926528 8.915942 7.805370 6.523542 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533499 5.463548 6.245169 7.015521 7.070492 33 H 3.044793 3.539016 3.907041 3.884083 3.429550 34 H 3.199750 3.616808 5.002702 5.884060 5.638983 35 H 2.742964 4.022185 4.969723 5.021705 4.065964 36 H 7.287377 8.326586 9.605350 10.008493 9.167018 37 H 8.326597 9.166276 10.530240 11.147921 10.474829 38 H 10.060597 10.676164 12.062285 12.863737 12.365135 39 H 8.192035 8.270446 9.572209 10.686525 10.632261 40 H 5.930973 6.198384 7.549218 8.540914 8.353810 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746472 3.990465 4.917551 4.969190 4.034993 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347479 3.694254 4.800375 5.516680 5.290044 47 H 4.007627 4.731021 5.656754 5.990228 5.435545 48 H 2.667863 3.178196 3.938768 4.281112 3.911059 31 32 33 34 35 31 C 0.000000 32 H 6.376448 0.000000 33 H 2.972014 4.165192 0.000000 34 H 4.434412 4.966315 4.925191 0.000000 35 H 2.796646 7.125233 4.720373 3.515218 0.000000 36 H 7.805747 8.861670 8.518142 5.285760 5.201912 37 H 9.093305 8.518492 9.255021 5.684162 6.805454 38 H 11.009714 9.277548 10.904848 7.065715 8.938845 39 H 9.467725 7.466249 9.520651 5.037329 8.088521 40 H 7.143604 6.519890 7.581229 2.783111 5.628321 41 H 3.371841 5.124931 4.127980 3.185735 4.516320 42 H 3.388286 7.773934 4.646096 6.937071 6.028467 43 H 2.134547 7.863763 3.942455 6.556776 4.534099 44 H 2.799668 5.165072 2.694388 3.631114 2.580063 45 H 4.099123 4.604425 3.798659 2.526056 3.094584 46 H 4.288526 7.319739 6.177156 2.624130 3.062930 47 H 4.442096 8.545835 6.759365 3.894059 2.514812 48 H 3.111754 7.776595 5.647109 3.725546 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709137 2.464195 0.000000 39 H 6.294402 4.960128 4.302276 0.000000 40 H 4.753683 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866683 10.172210 7.450038 5.536430 42 H 11.070704 12.231006 13.937782 11.671737 9.566030 43 H 9.655799 11.097081 13.091930 11.581368 9.260951 44 H 5.955754 7.009144 8.973052 8.261353 6.070392 45 H 4.829064 5.474623 7.277591 6.600957 4.538244 46 H 5.804387 6.861031 8.438288 6.353437 4.009283 47 H 5.388508 6.968879 8.867534 7.527540 5.133054 48 H 6.710703 8.105464 9.918236 8.070886 5.680714 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484783 5.966500 4.506687 0.000000 45 H 4.552396 7.169195 6.066695 1.778074 0.000000 46 H 3.522736 6.479694 6.126841 4.755435 4.377608 47 H 4.895999 6.910718 6.020198 4.915414 4.848551 48 H 3.518269 5.183666 4.622102 4.442302 4.752117 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929273365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000025 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000045 0.000013 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2365 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3236 2609. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000078 -0.000003169 -0.000001294 2 9 -0.000001058 -0.000001302 -0.000000236 3 9 0.000000964 0.000002922 0.000000958 4 8 0.000000386 0.000000854 0.000000222 5 7 -0.000002159 0.000000659 0.000000994 6 7 -0.000002043 0.000001500 0.000001209 7 7 -0.000002995 0.000002066 0.000001802 8 7 0.000000652 -0.000000640 -0.000000590 9 7 0.000001235 0.000001238 0.000000181 10 6 -0.000002528 0.000002275 0.000001631 11 6 -0.000002374 0.000001266 0.000001065 12 6 -0.000001369 -0.000000271 0.000000272 13 6 -0.000000026 -0.000000130 0.000000015 14 6 0.000000589 -0.000001109 -0.000000536 15 6 0.000001760 -0.000000920 -0.000000924 16 6 0.000000377 -0.000001582 -0.000000779 17 6 0.000000094 -0.000002648 -0.000001094 18 6 0.000000397 -0.000001514 -0.000000766 19 6 0.000001161 0.000000822 -0.000000129 20 6 0.000000624 -0.000000906 -0.000000503 21 6 0.000000211 -0.000001436 -0.000000595 22 6 0.000000456 -0.000000898 -0.000000519 23 6 0.000000929 0.000000189 -0.000000098 24 6 0.000001354 0.000000726 -0.000000039 25 6 0.000001284 0.000000117 -0.000000276 26 6 -0.000000054 0.000000389 0.000000150 27 6 0.000000493 0.000001495 0.000000473 28 6 0.000000626 0.000001833 0.000000518 29 6 0.000000061 0.000001175 0.000000494 30 6 -0.000000444 0.000000097 0.000000144 31 6 -0.000000409 -0.000000280 -0.000000016 32 1 -0.000002838 0.000002937 0.000002007 33 1 -0.000002613 0.000000812 0.000001049 34 1 0.000000562 0.000000643 0.000000108 35 1 0.000000191 -0.000001669 -0.000000681 36 1 0.000000040 -0.000003324 -0.000001359 37 1 -0.000000293 -0.000002258 -0.000000874 38 1 0.000000045 -0.000001286 -0.000000559 39 1 0.000001821 0.000001563 0.000000136 40 1 0.000001510 0.000000557 -0.000000217 41 1 0.000000873 0.000002037 0.000000615 42 1 0.000000135 0.000001502 0.000000590 43 1 -0.000000816 -0.000000464 0.000000043 44 1 -0.000001812 -0.000000839 0.000000104 45 1 -0.000001557 -0.000000616 0.000000164 46 1 0.000002242 -0.000000182 -0.000000731 47 1 0.000002290 -0.000001622 -0.000001314 48 1 0.000001950 -0.000000607 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001253 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 0.000000042 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 107 148 DE= -1.55D-11 DEPred=-2.40D-12 R= 6.44D+00 Trust test= 6.44D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00231 0.00272 0.00417 0.00588 0.00714 Eigenvalues --- 0.00719 0.01045 0.01130 0.01419 0.01637 Eigenvalues --- 0.01744 0.01827 0.01930 0.02095 0.02112 Eigenvalues --- 0.02151 0.02156 0.02182 0.02186 0.02202 Eigenvalues --- 0.02207 0.02214 0.02230 0.02235 0.02254 Eigenvalues --- 0.02269 0.02271 0.02280 0.02340 0.02433 Eigenvalues --- 0.02498 0.03003 0.03294 0.03825 0.04504 Eigenvalues --- 0.04789 0.04922 0.05207 0.05495 0.05563 Eigenvalues --- 0.05666 0.05890 0.06562 0.06994 0.07239 Eigenvalues --- 0.07613 0.07831 0.08813 0.09338 0.12776 Eigenvalues --- 0.14255 0.14986 0.15470 0.15950 0.15976 Eigenvalues --- 0.15982 0.15996 0.16001 0.16004 0.16011 Eigenvalues --- 0.16016 0.16041 0.16218 0.17569 0.17839 Eigenvalues --- 0.19043 0.20210 0.21894 0.21988 0.22130 Eigenvalues --- 0.22866 0.22971 0.23193 0.23587 0.23917 Eigenvalues --- 0.24397 0.24535 0.24618 0.24867 0.25027 Eigenvalues --- 0.25068 0.25317 0.25606 0.25796 0.27458 Eigenvalues --- 0.27857 0.29371 0.30296 0.30990 0.31301 Eigenvalues --- 0.33456 0.33837 0.34269 0.34570 0.34608 Eigenvalues --- 0.34638 0.34903 0.34996 0.35393 0.35481 Eigenvalues --- 0.35500 0.35510 0.35547 0.35576 0.35615 Eigenvalues --- 0.35826 0.35982 0.36158 0.36395 0.37488 Eigenvalues --- 0.38753 0.39889 0.40295 0.42547 0.42661 Eigenvalues --- 0.43227 0.43643 0.45674 0.45858 0.46016 Eigenvalues --- 0.46839 0.46962 0.47170 0.47441 0.48081 Eigenvalues --- 0.48551 0.49753 0.50207 0.50675 0.52387 Eigenvalues --- 0.52954 0.53724 0.54425 0.56387 0.60106 Eigenvalues --- 0.64578 0.67920 1.30056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.30872079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31392088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 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D102 0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10939 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 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000180 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.673152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.947432 6.664909 2 9 0 -2.011509 10.803147 2.889734 3 9 0 2.350427 9.529456 -0.057391 4 8 0 1.107016 8.410680 4.442216 5 7 0 1.134179 11.170690 5.057511 6 7 0 2.182715 10.901408 5.860933 7 7 0 2.701777 12.555570 4.412719 8 7 0 -0.483066 7.355964 6.490671 9 7 0 3.712705 4.225025 12.039367 10 6 0 3.095501 11.756003 5.439338 11 6 0 1.462248 12.152963 4.199065 12 6 0 -0.086749 10.392950 5.137921 13 6 0 -0.044999 9.172815 4.182698 14 6 0 -1.330254 8.307965 4.366117 15 6 0 -1.303595 7.079387 3.446956 16 6 0 -1.463258 7.860838 5.798745 17 6 0 -2.194716 7.255904 8.035809 18 6 0 -0.876006 7.013141 7.769665 19 6 0 2.938096 4.698314 11.320498 20 6 0 0.107475 6.424451 8.696816 21 6 0 -0.142999 6.372010 10.074293 22 6 0 0.779600 5.803823 10.938400 23 6 0 1.975778 5.285786 10.427670 24 6 0 2.242423 5.340276 9.055334 25 6 0 1.310189 5.907551 8.199280 26 6 0 0.061075 9.664472 2.744107 27 6 0 1.175286 9.353172 1.965815 28 6 0 1.265834 9.842489 0.671813 29 6 0 0.286636 10.641012 0.103422 30 6 0 -0.829853 10.957617 0.870881 31 6 0 -0.920233 10.467507 2.162849 32 1 0 4.075920 11.808768 5.890987 33 1 0 0.774609 12.537108 3.457944 34 1 0 0.973770 7.975268 5.303791 35 1 0 -2.195507 8.928259 4.118773 36 1 0 -2.751234 7.051376 8.938357 37 1 0 -1.057103 6.792548 10.479338 38 1 0 0.584389 5.766356 12.004033 39 1 0 3.171425 4.937537 8.667885 40 1 0 1.505836 5.947247 7.134017 41 1 0 1.965600 8.736364 2.373617 42 1 0 0.400000 11.002638 -0.911416 43 1 0 -1.629128 11.578429 0.483679 44 1 0 -0.935008 11.038184 4.903687 45 1 0 -0.171315 10.052926 6.171592 46 1 0 -0.415667 6.478949 3.655541 47 1 0 -2.191463 6.465207 3.611187 48 1 0 -1.283138 7.386027 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828305 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660534 4.226026 4.800437 0.000000 5 N 5.455326 3.837929 5.507734 2.827893 0.000000 6 N 5.987610 5.140933 6.077577 3.061636 1.348119 7 N 7.641846 5.254096 5.409500 4.441199 2.188838 8 N 2.555509 5.214016 7.458543 2.799456 4.384240 9 N 9.343828 12.639387 13.278718 9.056822 10.180244 10 C 7.260409 5.787051 5.977179 4.017401 2.082106 11 C 6.584097 3.950106 5.078294 3.766961 1.345147 12 C 4.072528 2.987860 5.803164 2.416294 1.449831 13 C 4.022199 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882760 2.440620 3.840137 15 C 3.723250 3.831191 5.624514 2.928127 5.027463 16 C 1.734123 4.173740 7.184901 2.957838 4.272145 17 C 1.716959 6.252886 9.556529 5.014863 5.939473 18 C 2.539534 6.282296 8.832016 4.117937 5.355542 19 C 8.188716 11.525856 12.375041 8.027781 9.185356 20 C 3.984517 7.575307 9.555523 4.800605 6.068397 21 C 4.696665 8.645473 10.901269 6.118742 7.058797 22 C 6.071687 9.877477 11.715599 7.007375 7.969557 23 C 6.755366 10.156781 11.317491 6.807743 8.011179 24 C 6.293535 9.271112 10.030087 5.656623 7.155733 25 C 4.977567 7.949328 9.075952 4.519121 6.132073 26 C 5.240837 2.369259 3.620463 2.355751 2.961771 27 C 6.417445 3.621010 2.346358 2.650569 3.586593 28 C 7.575757 4.072224 1.343901 4.036242 4.584300 29 C 7.801864 3.615423 2.349607 4.946973 5.053898 30 C 6.868959 2.344342 3.607701 4.795079 4.629330 31 C 5.549100 1.353477 4.062833 3.679102 3.618583 32 H 8.065747 6.861165 6.599681 4.739233 3.123406 33 H 6.732014 3.330456 4.887408 4.255197 2.134246 34 H 4.165591 4.768276 5.749169 0.974499 3.208910 35 H 2.834428 2.249355 6.202201 3.358447 4.122686 36 H 2.452827 7.156034 10.634440 6.078576 6.864848 37 H 4.417731 8.637007 11.407216 6.614273 7.305207 38 H 6.771102 10.732120 12.757655 8.027868 8.818348 39 H 7.120634 9.729091 9.893947 5.846433 7.485810 40 H 4.918530 7.346115 8.078484 3.670606 5.633325 41 H 6.582508 4.511692 2.585901 2.263259 3.717592 42 H 8.834322 4.505986 2.589167 5.989950 6.016258 43 H 7.291855 2.556634 4.508647 5.761175 5.359296 44 H 4.094837 2.295670 6.138618 3.359553 2.079124 45 H 3.531342 3.836631 6.740433 2.705891 2.048142 46 H 4.207376 4.672458 5.544613 2.582442 5.136144 47 H 3.481032 4.401204 6.593698 3.918601 5.940817 48 H 4.619217 3.528209 4.881586 3.307320 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480305 6.441818 0.000000 9 N 9.224316 11.339565 7.628584 0.000000 10 C 1.319565 1.359512 5.768170 10.032794 0.000000 11 C 2.201651 1.320671 5.660999 11.374845 2.088868 12 C 2.435517 3.602599 3.348177 10.005454 3.474979 13 C 3.281344 4.363567 2.969780 10.016398 4.256142 14 C 4.615341 5.856756 2.477451 10.048910 5.712099 15 C 5.708720 6.853049 3.164485 10.350854 6.722527 16 C 4.747847 6.427215 1.301705 8.885668 6.006976 17 C 6.097679 8.073963 2.308075 7.753214 7.414779 18 C 5.302608 7.401901 1.381215 6.860045 6.610448 19 C 8.297941 10.464690 6.488041 1.157927 9.188242 20 C 5.691397 7.916723 2.466481 5.385890 6.925670 21 C 6.608843 8.853394 3.731777 4.830892 7.807565 22 C 7.330401 9.584642 4.877065 3.508252 8.428020 23 C 7.241072 9.463428 5.082471 2.596093 8.246268 24 C 6.413576 8.592168 4.250739 3.508556 7.413819 25 C 5.582811 7.776292 2.869322 4.832106 6.708875 26 C 3.968120 4.256292 4.434190 11.372064 4.565798 27 C 4.310904 4.309625 5.216636 11.585026 4.639632 28 C 5.374844 4.839124 6.565103 12.913728 5.453303 29 C 6.067277 5.297969 7.223637 13.977468 6.132285 30 C 5.829180 5.250760 6.683877 13.809334 6.075905 31 C 4.846894 4.747723 5.348164 12.568942 5.340573 32 H 2.099626 2.152036 6.400894 9.769732 1.080737 33 H 3.229959 2.150793 6.133795 12.303006 3.150014 34 H 3.214693 4.975859 1.978534 8.181325 4.337518 35 H 5.108549 6.101408 3.321215 10.943637 6.142865 36 H 6.974033 8.972897 3.350899 7.706298 8.280154 37 H 6.979171 9.173084 4.068958 5.637103 8.202537 38 H 8.164624 10.402154 5.836392 3.487593 9.234542 39 H 6.665155 8.738503 4.893296 3.488202 7.544584 40 H 5.159711 7.246080 2.520735 5.647900 6.256246 41 H 4.110466 4.391609 4.985138 10.808852 4.448993 42 H 7.003787 6.004680 8.298731 14.987756 6.940127 43 H 6.625961 5.928650 7.431462 14.701757 6.849248 44 H 3.264234 3.971110 4.035036 10.905884 4.128824 45 H 2.521485 4.196608 2.733607 9.136784 3.756162 46 H 5.583323 6.871470 2.968445 9.613125 6.584644 47 H 6.623795 7.853583 3.464606 10.531469 7.699782 48 H 6.029636 6.830787 4.169479 11.308900 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551043 1.534591 0.000000 16 C 5.435062 2.956866 2.518799 1.506664 2.483358 17 C 7.216313 4.762598 4.810644 3.914175 4.677909 18 C 6.680897 4.355699 4.268618 3.669748 4.344311 19 C 10.414640 8.933243 8.936902 8.922545 9.254951 20 C 7.408173 5.334083 5.287156 4.936562 5.475500 21 C 8.397294 6.367016 6.524187 6.143352 6.765277 22 C 9.284193 7.446893 7.594049 7.342828 7.879626 23 C 9.285330 7.636661 7.628382 7.536965 7.918438 24 C 8.402662 6.804461 6.607817 6.599997 6.859494 25 C 7.418222 5.607331 5.350833 5.237085 5.548843 26 C 3.205118 2.506567 1.523982 2.531170 3.006490 27 C 3.592852 3.568771 2.536965 3.623760 3.675422 28 C 4.221182 4.698788 3.806975 4.768891 4.683814 29 C 4.521322 5.054417 4.348111 5.121329 5.137433 30 C 4.214189 4.367915 3.843129 4.414491 4.679878 31 C 3.558532 3.090519 2.553830 3.112255 3.643522 32 H 3.132467 4.460881 5.181551 6.618728 7.568323 33 H 1.081515 2.856864 3.537725 4.810497 5.840015 34 H 4.348812 2.645260 1.931025 2.509671 3.071943 35 H 4.876919 2.762398 2.165313 1.092981 2.159902 36 H 8.138827 5.719171 5.868604 4.950109 5.679079 37 H 8.632671 6.514232 6.807181 6.304171 7.042545 38 H 10.123088 8.306582 8.554144 8.274261 8.860706 39 H 8.657598 7.268966 6.957001 7.080261 7.202182 40 H 6.864893 5.126890 4.638929 4.612772 4.771694 41 H 3.906248 3.820705 2.739666 3.875078 3.819066 42 H 5.344964 6.099436 5.431047 6.173119 6.106516 43 H 4.867318 5.044428 4.688196 5.085134 5.397069 44 H 2.736067 1.091209 2.188959 2.810569 4.234382 45 H 3.312031 1.091442 2.178590 2.765460 4.188990 46 H 6.001369 4.198220 2.769875 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239788 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861023 6.236337 5.758811 10.319615 6.777509 27 C 4.886750 7.252604 6.585455 10.596476 7.417816 28 C 6.136800 8.537814 7.935502 11.943764 8.799174 29 C 6.574815 8.974342 8.560634 12.967987 9.573813 30 C 5.854492 8.179347 7.946964 12.750326 9.092493 31 C 4.506588 6.813983 6.585665 11.490554 7.752110 32 H 6.802731 8.040504 7.144861 9.018469 7.253420 33 H 5.688137 7.593737 7.199283 11.311372 8.078083 34 H 2.489414 4.245081 3.229226 7.127256 3.829899 35 H 2.120821 4.259101 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818108 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673579 3.405810 40 H 3.776281 4.027393 2.685767 4.597589 2.150692 41 H 4.924948 7.180557 6.337315 9.863989 6.984298 42 H 7.639954 10.041085 9.638747 13.993075 10.647229 43 H 6.488291 8.720021 8.631028 13.624689 9.850629 44 H 3.343008 5.069782 4.941486 9.816841 6.063096 45 H 2.571650 3.923364 3.505812 8.053045 4.429482 46 H 2.756880 4.791182 4.174122 8.553944 5.068640 47 H 2.695083 4.494718 4.395861 9.426970 5.581254 48 H 3.437676 5.711738 5.399181 10.229349 6.521015 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038257 9.086657 9.048543 7.955410 6.740449 27 C 8.739143 9.657211 9.422707 8.216045 7.123664 28 C 10.121051 11.043100 10.790937 9.565934 8.494026 29 C 10.854825 11.875949 11.752521 10.585822 9.433781 30 C 10.305453 11.423960 11.461825 10.391278 9.153599 31 C 8.942491 10.082147 10.175676 9.154083 7.887108 32 H 8.053426 8.508905 8.218357 7.430760 6.913887 33 H 9.089913 10.064511 10.129243 9.234698 8.168117 34 H 5.155124 6.041664 5.872944 4.756758 3.573862 35 H 6.798192 8.069738 8.394606 7.545760 6.169694 36 H 2.924855 4.245392 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326871 9.130274 8.762098 7.500359 6.509231 42 H 11.934126 12.945652 12.796107 11.610038 10.478222 43 H 11.013412 12.183974 12.307545 11.286130 10.016433 44 H 7.009681 8.170446 8.489826 7.732943 6.498095 45 H 5.364795 6.456127 6.741649 6.029193 4.846701 46 H 6.425431 7.411106 7.280411 6.125340 4.893939 47 H 6.780607 7.934273 8.075975 7.110805 5.798547 48 H 7.825700 8.926550 8.915971 7.805404 6.523572 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533520 5.463570 6.245207 7.015571 7.070539 33 H 3.044788 3.538989 3.907020 3.884085 3.429576 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742969 4.022192 4.969732 5.021713 4.065970 36 H 7.287392 8.326594 9.605358 10.008507 9.167038 37 H 8.326588 9.166266 10.530230 11.147912 10.474822 38 H 10.060586 10.676152 12.062274 12.863727 12.365126 39 H 8.192029 8.270438 9.572200 10.686517 10.632255 40 H 5.930970 6.198379 7.549212 8.540910 8.353808 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746461 3.990450 4.917535 4.969174 4.034981 45 H 3.457247 4.471191 5.688344 6.113776 5.417534 46 H 3.347470 3.694247 4.800363 5.516661 5.290023 47 H 4.007624 4.731024 5.656753 5.990220 5.435531 48 H 2.667858 3.178203 3.938769 4.281099 3.911037 31 32 33 34 35 31 C 0.000000 32 H 6.376483 0.000000 33 H 2.972038 4.165193 0.000000 34 H 4.434413 4.966271 4.925160 0.000000 35 H 2.796650 7.125228 4.720390 3.515221 0.000000 36 H 7.805769 8.861674 8.518201 5.285765 5.201914 37 H 9.093297 8.518413 9.255005 5.684151 6.805440 38 H 11.009705 9.277438 10.904811 7.065703 8.938836 39 H 9.467720 7.466129 9.520593 5.037323 8.088525 40 H 7.143603 6.519807 7.581192 2.783108 5.628327 41 H 3.371841 5.124940 4.127940 3.185735 4.516327 42 H 3.388286 7.773990 4.646100 6.937072 6.028475 43 H 2.134547 7.863816 3.942495 6.556776 4.534104 44 H 2.799657 5.165071 2.694390 3.631111 2.580064 45 H 4.099119 4.604424 3.798660 2.526057 3.094559 46 H 4.288509 7.319737 6.177144 2.624164 3.062930 47 H 4.442084 8.545830 6.759367 3.894084 2.514813 48 H 3.111733 7.776607 5.647104 3.725574 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304711 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866672 10.172198 7.450027 5.536422 42 H 11.070717 12.230997 13.937771 11.671728 9.566025 43 H 9.655823 11.097075 13.091921 11.581363 9.260950 44 H 5.955827 7.009153 8.973052 8.261348 6.070398 45 H 4.829107 5.474611 7.277578 6.600954 4.538248 46 H 5.804369 6.861050 8.438319 6.353485 4.009324 47 H 5.388476 6.968890 8.867559 7.527585 5.133092 48 H 6.710686 8.105471 9.918255 8.070926 5.680747 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484769 5.966484 4.506676 0.000000 45 H 4.552401 7.169195 6.066690 1.778073 0.000000 46 H 3.522738 6.479674 6.126818 4.755440 4.377618 47 H 4.896009 6.910709 6.020180 4.915419 4.848546 48 H 3.518287 5.183653 4.622074 4.442294 4.752113 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358990 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928566168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000060 -0.000011 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 3.66D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2546 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3025 2460. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000035 -0.000002877 -0.000001252 2 9 -0.000000874 -0.000001379 -0.000000312 3 9 0.000001151 0.000002869 0.000000825 4 8 0.000000578 0.000000784 0.000000195 5 7 -0.000001847 0.000000908 0.000000710 6 7 -0.000002006 0.000001244 0.000001327 7 7 -0.000002960 0.000002204 0.000001681 8 7 0.000000556 -0.000001048 -0.000000543 9 7 0.000001390 0.000001214 0.000000105 10 6 -0.000002750 0.000002295 0.000001574 11 6 -0.000002523 0.000001230 0.000001282 12 6 -0.000001619 -0.000000416 0.000000278 13 6 -0.000000251 0.000000041 0.000000033 14 6 0.000000532 -0.000001182 -0.000000649 15 6 0.000001802 -0.000000761 -0.000000847 16 6 0.000000503 -0.000001439 -0.000000752 17 6 0.000000209 -0.000002569 -0.000001167 18 6 0.000000488 -0.000001571 -0.000000640 19 6 0.000000930 0.000000835 0.000000123 20 6 0.000000633 -0.000000928 -0.000000655 21 6 0.000000142 -0.000001460 -0.000000627 22 6 0.000000328 -0.000000876 -0.000000415 23 6 0.000001137 0.000000142 -0.000000305 24 6 0.000001370 0.000000699 -0.000000035 25 6 0.000001196 0.000000233 -0.000000313 26 6 -0.000000024 0.000000395 0.000000151 27 6 0.000000564 0.000001447 0.000000441 28 6 0.000000389 0.000001880 0.000000783 29 6 0.000000118 0.000001201 0.000000385 30 6 -0.000000398 0.000000098 0.000000215 31 6 -0.000000629 -0.000000207 0.000000082 32 1 -0.000002815 0.000002940 0.000002000 33 1 -0.000002537 0.000000816 0.000001103 34 1 0.000000435 0.000000527 0.000000073 35 1 0.000000121 -0.000001707 -0.000000765 36 1 0.000000024 -0.000003263 -0.000001385 37 1 -0.000000249 -0.000002283 -0.000000849 38 1 0.000000036 -0.000001271 -0.000000526 39 1 0.000001840 0.000001568 0.000000102 40 1 0.000001552 0.000000562 -0.000000177 41 1 0.000000849 0.000002024 0.000000581 42 1 0.000000109 0.000001510 0.000000598 43 1 -0.000000813 -0.000000460 0.000000038 44 1 -0.000001873 -0.000000910 0.000000200 45 1 -0.000001442 -0.000000561 0.000000183 46 1 0.000002322 -0.000000217 -0.000000717 47 1 0.000002325 -0.000001637 -0.000001328 48 1 0.000001946 -0.000000643 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000059 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 75 149 DE= 3.32D-11 DEPred=-3.67D-11 R=-9.04D-01 Trust test=-9.04D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00274 0.00417 0.00590 0.00702 Eigenvalues --- 0.00715 0.01041 0.01136 0.01418 0.01637 Eigenvalues --- 0.01745 0.01827 0.01930 0.02095 0.02111 Eigenvalues --- 0.02151 0.02157 0.02182 0.02186 0.02202 Eigenvalues --- 0.02207 0.02214 0.02231 0.02235 0.02254 Eigenvalues --- 0.02269 0.02271 0.02280 0.02341 0.02432 Eigenvalues --- 0.02498 0.03003 0.03288 0.03815 0.04507 Eigenvalues --- 0.04796 0.04921 0.05198 0.05495 0.05564 Eigenvalues --- 0.05667 0.05890 0.06562 0.06998 0.07227 Eigenvalues --- 0.07705 0.07858 0.08813 0.09351 0.12777 Eigenvalues --- 0.14257 0.14976 0.15483 0.15950 0.15977 Eigenvalues --- 0.15980 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16017 0.16039 0.16216 0.17564 0.17839 Eigenvalues --- 0.19046 0.20214 0.21895 0.21988 0.22167 Eigenvalues --- 0.22870 0.22973 0.23174 0.23585 0.23917 Eigenvalues --- 0.24400 0.24536 0.24612 0.24870 0.25027 Eigenvalues --- 0.25071 0.25317 0.25611 0.25795 0.27467 Eigenvalues --- 0.27842 0.29371 0.30308 0.30998 0.31300 Eigenvalues --- 0.33455 0.33878 0.34281 0.34570 0.34609 Eigenvalues --- 0.34648 0.34897 0.34997 0.35392 0.35481 Eigenvalues --- 0.35500 0.35513 0.35547 0.35578 0.35619 Eigenvalues --- 0.35825 0.35977 0.36158 0.36429 0.37492 Eigenvalues --- 0.38764 0.39860 0.40298 0.42546 0.42659 Eigenvalues --- 0.43234 0.43620 0.45679 0.45857 0.46020 Eigenvalues --- 0.46798 0.46956 0.47175 0.47480 0.48081 Eigenvalues --- 0.48550 0.49793 0.50205 0.50793 0.52413 Eigenvalues --- 0.52942 0.53720 0.54427 0.56393 0.60109 Eigenvalues --- 0.64593 0.67947 1.30053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.03241778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31875859D-03 Quartic linear search produced a step of -0.78768. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93811 0.00000 -0.00000 0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 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 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88991 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 -0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 -0.00000 0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00001 0.00000 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23693 -0.00000 0.00001 0.00000 0.00002 1.23695 D6 -0.88288 0.00000 0.00002 0.00000 0.00002 -0.88286 D7 -2.98106 0.00000 0.00002 0.00000 0.00002 -2.98104 D8 0.00621 0.00000 -0.00000 0.00000 -0.00000 0.00621 D9 3.08472 0.00000 0.00000 -0.00000 0.00000 3.08472 D10 -0.00745 -0.00000 0.00000 -0.00000 0.00000 -0.00745 D11 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D12 -3.07920 -0.00000 -0.00000 0.00000 -0.00000 -3.07920 D13 0.07110 -0.00000 -0.00000 0.00000 -0.00000 0.07110 D14 -1.57203 0.00000 0.00000 -0.00000 -0.00000 -1.57203 D15 2.57298 -0.00000 0.00000 -0.00000 -0.00000 2.57297 D16 0.52033 0.00000 0.00000 -0.00000 -0.00000 0.52033 D17 1.49284 0.00000 0.00001 -0.00001 0.00000 1.49284 D18 -0.64535 0.00000 0.00000 -0.00001 -0.00000 -0.64535 D19 -2.69799 0.00000 0.00000 -0.00001 -0.00000 -2.69799 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 -0.00108 -0.00000 0.00000 -0.00000 0.00000 -0.00108 D23 -3.13578 -0.00000 0.00000 -0.00000 0.00000 -3.13578 D24 0.00506 0.00000 -0.00000 0.00000 -0.00000 0.00506 D25 3.13750 -0.00000 0.00000 -0.00000 0.00000 3.13750 D26 -0.00670 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D27 -3.12764 -0.00000 -0.00001 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10939 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 -0.00000 0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 -0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000026 0.000004 NO Predicted change in Energy=-1.025572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947494 6.664929 2 9 0 -2.011506 10.803140 2.889734 3 9 0 2.350433 9.529457 -0.057388 4 8 0 1.107025 8.410685 4.442222 5 7 0 1.134167 11.170705 5.057501 6 7 0 2.182713 10.901437 5.860914 7 7 0 2.701742 12.555604 4.412694 8 7 0 -0.483066 7.355948 6.490670 9 7 0 3.712688 4.224976 12.039358 10 6 0 3.095485 11.756042 5.439310 11 6 0 1.462217 12.152982 4.199051 12 6 0 -0.086750 10.392950 5.137921 13 6 0 -0.044994 9.172814 4.182699 14 6 0 -1.330244 8.307957 4.366117 15 6 0 -1.303570 7.079372 3.446967 16 6 0 -1.463251 7.860843 5.798749 17 6 0 -2.194702 7.255959 8.035828 18 6 0 -0.876002 7.013153 7.769673 19 6 0 2.938081 4.698273 11.320492 20 6 0 0.107473 6.424447 8.696820 21 6 0 -0.143002 6.371999 10.074297 22 6 0 0.779594 5.803801 10.938400 23 6 0 1.975767 5.285756 10.427668 24 6 0 2.242412 5.340251 9.055332 25 6 0 1.310182 5.907538 8.199281 26 6 0 0.061079 9.664469 2.744108 27 6 0 1.175292 9.353171 1.965817 28 6 0 1.265839 9.842489 0.671814 29 6 0 0.286640 10.641010 0.103424 30 6 0 -0.829849 10.957612 0.870882 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075907 11.808820 5.890951 33 1 0 0.774567 12.537119 3.457936 34 1 0 0.973774 7.975262 5.303789 35 1 0 -2.195501 8.928243 4.118763 36 1 0 -2.751217 7.051461 8.938385 37 1 0 -1.057102 6.792541 10.479345 38 1 0 0.584382 5.766331 12.004033 39 1 0 3.171409 4.937506 8.667880 40 1 0 1.505829 5.947238 7.134019 41 1 0 1.965607 8.736364 2.373619 42 1 0 0.400005 11.002636 -0.911415 43 1 0 -1.629125 11.578423 0.483679 44 1 0 -0.935021 11.038172 4.903696 45 1 0 -0.171302 10.052925 6.171594 46 1 0 -0.415641 6.478940 3.655565 47 1 0 -2.191436 6.465189 3.611196 48 1 0 -1.283106 7.386003 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828276 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660526 4.226026 4.800438 0.000000 5 N 5.455284 3.837913 5.507730 2.827899 0.000000 6 N 5.987581 5.140919 6.077562 3.061640 1.348119 7 N 7.641802 5.254069 5.409494 4.441211 2.188838 8 N 2.555509 5.214019 7.458548 2.799464 4.384266 9 N 9.343829 12.639393 13.278725 9.056827 10.180287 10 C 7.260376 5.787030 5.977163 4.017409 2.082106 11 C 6.584048 3.950080 5.078296 3.766973 1.345147 12 C 4.072483 2.987856 5.803165 2.416293 1.449831 13 C 4.022181 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978215 5.882759 2.440620 3.840138 15 C 3.723277 3.831205 5.624515 2.928121 5.027463 16 C 1.734123 4.173734 7.184901 2.957838 4.272144 17 C 1.716959 6.252866 9.556527 5.014857 5.939447 18 C 2.539534 6.282290 8.832019 4.117939 5.355548 19 C 8.188717 11.525862 12.375049 8.027788 9.185398 20 C 3.984518 7.575307 9.555529 4.800610 6.068419 21 C 4.696665 8.645476 10.901275 6.118748 7.058823 22 C 6.071687 9.877483 11.715606 7.007381 7.969590 23 C 6.755368 10.156786 11.317498 6.807749 8.011217 24 C 6.293537 9.271115 10.030094 5.656629 7.155771 25 C 4.977569 7.949328 9.075958 4.519127 6.132103 26 C 5.240822 2.369259 3.620463 2.355752 2.961765 27 C 6.417435 3.621010 2.346358 2.650570 3.586590 28 C 7.575747 4.072224 1.343901 4.036243 4.584293 29 C 7.801851 3.615424 2.349607 4.946974 5.053886 30 C 6.868941 2.344342 3.607701 4.795080 4.629314 31 C 5.549080 1.353477 4.062833 3.679102 3.618570 32 H 8.065720 6.861144 6.599659 4.739241 3.123406 33 H 6.731958 3.330426 4.887422 4.255209 2.134246 34 H 4.165582 4.768275 5.749169 0.974498 3.208931 35 H 2.834425 2.249357 6.202195 3.358447 4.122688 36 H 2.452826 7.156008 10.634437 6.078569 6.864812 37 H 4.417730 8.637012 11.407224 6.614279 7.305229 38 H 6.771101 10.732127 12.757663 8.027874 8.818381 39 H 7.120637 9.729093 9.893954 5.846439 7.485851 40 H 4.918534 7.346113 8.078489 3.670611 5.633353 41 H 6.582502 4.511691 2.585901 2.263260 3.717597 42 H 8.834310 4.505986 2.589167 5.989951 6.016244 43 H 7.291835 2.556634 4.508647 5.761175 5.359278 44 H 4.094771 2.295670 6.138630 3.359553 2.079125 45 H 3.531302 3.836636 6.740429 2.705882 2.048142 46 H 4.207402 4.672471 5.544623 2.582436 5.136145 47 H 3.481078 4.401216 6.593697 3.918597 5.940818 48 H 4.619242 3.528230 4.881581 3.307309 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480342 6.441849 0.000000 9 N 9.224377 11.339638 7.628583 0.000000 10 C 1.319565 1.359512 5.768207 10.032872 0.000000 11 C 2.201651 1.320671 5.661022 11.374898 2.088868 12 C 2.435517 3.602599 3.348189 10.005471 3.474979 13 C 3.281344 4.363568 2.969788 10.016405 4.256142 14 C 4.615347 5.856756 2.477449 10.048907 5.712103 15 C 5.708721 6.853049 3.164467 10.350826 6.722527 16 C 4.747855 6.427215 1.301705 8.885667 6.006983 17 C 6.097665 8.073940 2.308074 7.753217 7.414764 18 C 5.302627 7.401914 1.381215 6.860045 6.610469 19 C 8.298001 10.464759 6.488040 1.157927 9.188318 20 C 5.691435 7.916759 2.466481 5.385890 6.925713 21 C 6.608884 8.853434 3.731780 4.830892 7.807613 22 C 7.330451 9.584694 4.877066 3.508253 8.428080 23 C 7.241128 9.463490 5.082470 2.596092 8.246337 24 C 6.413631 8.592229 4.250736 3.508555 7.413888 25 C 5.582857 7.776340 2.869318 4.832105 6.708930 26 C 3.968110 4.256283 4.434196 11.372071 4.565787 27 C 4.310894 4.309622 5.216641 11.585033 4.639622 28 C 5.374829 4.839111 6.565107 12.913735 5.453284 29 C 6.067257 5.297943 7.223641 13.977476 6.132258 30 C 5.829160 5.250729 6.683881 13.809341 6.075877 31 C 4.846879 4.747699 5.348169 12.568949 5.340552 32 H 2.099626 2.152036 6.400935 9.769827 1.080737 33 H 3.229959 2.150793 6.133811 12.303051 3.150014 34 H 3.214720 4.975888 1.978539 8.181331 4.337548 35 H 5.108556 6.101404 3.321218 10.943639 6.142868 36 H 6.974010 8.972861 3.350899 7.706304 8.280129 37 H 6.979207 9.173116 4.068965 5.637103 8.202577 38 H 8.164674 10.402206 5.836395 3.487595 9.234602 39 H 6.665212 8.738571 4.893291 3.488201 7.544658 40 H 5.159754 7.246125 2.520727 5.647899 6.256297 41 H 4.110462 4.391619 4.985144 10.808859 4.448994 42 H 7.003765 6.004651 8.298735 14.987763 6.940097 43 H 6.625939 5.928612 7.431466 14.701764 6.849216 44 H 3.264235 3.971111 4.035037 10.905894 4.128825 45 H 2.521484 4.196608 2.733622 9.136795 3.756161 46 H 5.583322 6.871475 2.968419 9.613087 6.584646 47 H 6.623799 7.853582 3.464585 10.531436 7.699784 48 H 6.029631 6.830782 4.169463 11.308869 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754994 2.547382 1.559964 0.000000 15 C 5.827240 3.914048 2.551042 1.534591 0.000000 16 C 5.435057 2.956858 2.518797 1.506663 2.483359 17 C 7.216283 4.762566 4.810632 3.914175 4.677921 18 C 6.680902 4.355693 4.268617 3.669747 4.344305 19 C 10.414691 8.933260 8.936909 8.922542 9.254925 20 C 7.408196 5.334088 5.287160 4.936560 5.475484 21 C 8.397321 6.367025 6.524193 6.143353 6.765264 22 C 9.284229 7.446905 7.594057 7.342828 7.879608 23 C 9.285375 7.636676 7.628389 7.536962 7.918414 24 C 8.402707 6.804474 6.607823 6.599991 6.859467 25 C 7.418256 5.607340 5.350837 5.237080 5.548818 26 C 3.205112 2.506567 1.523982 2.531170 3.006494 27 C 3.592855 3.568773 2.536965 3.623758 3.675421 28 C 4.221178 4.698789 3.806975 4.768890 4.683818 29 C 4.521306 5.054416 4.348111 5.121329 5.137443 30 C 4.214165 4.367913 3.843128 4.414492 4.679890 31 C 3.558512 3.090518 2.553830 3.112256 3.643533 32 H 3.132467 4.460881 5.181552 6.618733 7.568323 33 H 1.081515 2.856865 3.537726 4.810492 5.840015 34 H 4.348835 2.645267 1.931026 2.509664 3.071921 35 H 4.876914 2.762404 2.165314 1.092981 2.159902 36 H 8.138785 5.719130 5.868589 4.950109 5.679096 37 H 8.632693 6.514241 6.807188 6.304177 7.042539 38 H 10.123125 8.306595 8.554152 8.274263 8.860690 39 H 8.657648 7.268981 6.957006 7.080253 7.202150 40 H 6.864925 5.126896 4.638931 4.612763 4.771666 41 H 3.906262 3.820708 2.739667 3.875076 3.819059 42 H 5.344946 6.099436 5.431046 6.173119 6.106526 43 H 4.867288 5.044426 4.688195 5.085136 5.397085 44 H 2.736068 1.091209 2.188960 2.810564 4.234382 45 H 3.312031 1.091442 2.178589 2.765467 4.188990 46 H 6.001373 4.198217 2.769875 2.164876 1.091994 47 H 6.785702 4.710403 3.502152 2.169643 1.092016 48 H 5.788075 4.239789 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195711 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765107 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722141 1.400446 26 C 3.861020 6.236327 5.758811 10.319623 6.777513 27 C 4.886749 7.252599 6.585456 10.596483 7.417821 28 C 6.136799 8.537809 7.935503 11.943772 8.799178 29 C 6.574814 8.974334 8.560634 12.967995 9.573817 30 C 5.854490 8.179335 7.946962 12.750333 9.092495 31 C 4.506585 6.813968 6.585663 11.490561 7.752112 32 H 6.802742 8.040496 7.144888 9.018561 7.253472 33 H 5.688126 7.593701 7.199281 11.311414 8.078099 34 H 2.489411 4.245076 3.229227 7.127263 3.829904 35 H 2.120822 4.259100 4.328717 9.803633 5.703621 36 H 3.488735 1.079879 2.209929 6.601517 2.936597 37 H 4.818112 2.734897 2.724663 4.588570 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027399 2.685768 4.597589 2.150692 41 H 4.924948 7.180555 6.337317 9.863996 6.984303 42 H 7.639953 10.041078 9.638747 13.993083 10.647233 43 H 6.488288 8.720007 8.631025 13.624696 9.850631 44 H 3.342988 5.069732 4.941467 9.816849 6.063089 45 H 2.571647 3.923332 3.505805 8.053056 4.429485 46 H 2.756879 4.791192 4.174111 8.553908 5.068616 47 H 2.695086 4.494741 4.395857 9.426939 5.581237 48 H 3.437676 5.711749 5.399175 10.229321 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038263 9.086663 9.048549 7.955415 6.740453 27 C 8.739149 9.657218 9.422714 8.216051 7.123669 28 C 10.121057 11.043107 10.790944 9.565940 8.494030 29 C 10.854831 11.875955 11.752527 10.585828 9.433785 30 C 10.305458 11.423967 11.461832 10.391283 9.153601 31 C 8.942496 10.082153 10.175682 9.154088 7.887110 32 H 8.053484 8.508977 8.218439 7.430842 6.913953 33 H 9.089932 10.064539 10.129279 9.234734 8.168144 34 H 5.155132 6.041671 5.872952 4.756764 3.573867 35 H 6.798200 8.069745 8.394609 7.545759 6.169692 36 H 2.924850 4.245390 5.261183 5.279985 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130281 8.762106 7.500366 6.509238 42 H 11.934132 12.945659 12.796114 11.610043 10.478226 43 H 11.013417 12.183981 12.307551 11.286134 10.016435 44 H 7.009678 8.170448 8.489832 7.732947 6.498094 45 H 5.364802 6.456137 6.741659 6.029200 4.846704 46 H 6.425410 7.411079 7.280377 6.125303 4.893907 47 H 6.780592 7.934253 8.075947 7.110774 5.798519 48 H 7.825688 8.926532 8.915947 7.805375 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463557 6.245184 7.015540 7.070509 33 H 3.044787 3.539001 3.907026 3.884077 3.429554 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022187 4.969726 5.021708 4.065966 36 H 7.287379 8.326587 9.605351 10.008496 9.167022 37 H 8.326595 9.166273 10.530237 11.147919 10.474828 38 H 10.060594 10.676160 12.062281 12.863734 12.365133 39 H 8.192033 8.270443 9.572205 10.686523 10.632259 40 H 5.930972 6.198382 7.549216 8.540912 8.353809 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990461 4.917546 4.969186 4.034989 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347478 3.694255 4.800375 5.516678 5.290041 47 H 4.007626 4.731022 5.656755 5.990227 5.435542 48 H 2.667861 3.178197 3.938769 4.281109 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972019 4.165193 0.000000 34 H 4.434412 4.966302 4.925179 0.000000 35 H 2.796647 7.125232 4.720379 3.515219 0.000000 36 H 7.805750 8.861656 8.518152 5.285759 5.201912 37 H 9.093304 8.518462 9.255018 5.684159 6.805452 38 H 11.009713 9.277511 10.904839 7.065711 8.938844 39 H 9.467723 7.466218 9.520635 5.037328 8.088521 40 H 7.143603 6.519867 7.581217 2.783111 5.628321 41 H 3.371841 5.124937 4.127960 3.185735 4.516322 42 H 3.388286 7.773954 4.646091 6.937072 6.028469 43 H 2.134547 7.863781 3.942465 6.556776 4.534101 44 H 2.799665 5.165072 2.694392 3.631114 2.580064 45 H 4.099122 4.604423 3.798661 2.526057 3.094577 46 H 4.288524 7.319739 6.177150 2.624137 3.062930 47 H 4.442093 8.545833 6.759363 3.894065 2.514812 48 H 3.111749 7.776599 5.647104 3.725551 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294401 4.960129 4.302276 0.000000 40 H 4.753681 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866680 10.172205 7.450034 5.536427 42 H 11.070706 12.231004 13.937779 11.671734 9.566028 43 H 9.655803 11.097081 13.091929 11.581367 9.260950 44 H 5.955767 7.009148 8.973054 8.261355 6.070396 45 H 4.829066 5.474620 7.277589 6.600960 4.538248 46 H 5.804385 6.861035 8.438293 6.353444 4.009288 47 H 5.388507 6.968884 8.867541 7.527548 5.133061 48 H 6.710702 8.105466 9.918240 8.070891 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966495 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522739 6.479692 6.126837 4.755438 4.377610 47 H 4.896002 6.910717 6.020193 4.915416 4.848549 48 H 3.518273 5.183664 4.622097 4.442301 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930778619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000014 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000049 0.000010 -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 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1628 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2201 1115. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000048 -0.000003048 -0.000001288 2 9 -0.000000995 -0.000001329 -0.000000268 3 9 0.000001032 0.000002902 0.000000907 4 8 0.000000435 0.000000814 0.000000175 5 7 -0.000001998 0.000000710 0.000000885 6 7 -0.000002054 0.000001352 0.000001144 7 7 -0.000002947 0.000002162 0.000001743 8 7 0.000000663 -0.000000778 -0.000000466 9 7 0.000001287 0.000001228 0.000000131 10 6 -0.000002632 0.000002305 0.000001634 11 6 -0.000002491 0.000001243 0.000001234 12 6 -0.000001457 -0.000000304 0.000000292 13 6 -0.000000059 -0.000000052 0.000000040 14 6 0.000000581 -0.000001181 -0.000000605 15 6 0.000001766 -0.000000856 -0.000000893 16 6 0.000000383 -0.000001513 -0.000000758 17 6 0.000000158 -0.000002682 -0.000001163 18 6 0.000000449 -0.000001507 -0.000000741 19 6 0.000001150 0.000000775 0.000000068 20 6 0.000000624 -0.000000929 -0.000000548 21 6 0.000000228 -0.000001363 -0.000000652 22 6 0.000000353 -0.000000884 -0.000000468 23 6 0.000000961 0.000000199 -0.000000211 24 6 0.000001364 0.000000728 -0.000000117 25 6 0.000001172 0.000000098 -0.000000285 26 6 -0.000000040 0.000000400 0.000000162 27 6 0.000000513 0.000001484 0.000000468 28 6 0.000000537 0.000001842 0.000000617 29 6 0.000000067 0.000001195 0.000000467 30 6 -0.000000427 0.000000092 0.000000157 31 6 -0.000000476 -0.000000272 0.000000019 32 1 -0.000002819 0.000002940 0.000002006 33 1 -0.000002589 0.000000813 0.000001068 34 1 0.000000505 0.000000618 0.000000107 35 1 0.000000166 -0.000001658 -0.000000710 36 1 0.000000039 -0.000003315 -0.000001371 37 1 -0.000000266 -0.000002248 -0.000000864 38 1 0.000000053 -0.000001279 -0.000000539 39 1 0.000001835 0.000001554 0.000000132 40 1 0.000001525 0.000000565 -0.000000193 41 1 0.000000864 0.000002036 0.000000604 42 1 0.000000125 0.000001504 0.000000590 43 1 -0.000000815 -0.000000464 0.000000038 44 1 -0.000001806 -0.000000870 0.000000125 45 1 -0.000001531 -0.000000577 0.000000176 46 1 0.000002275 -0.000000192 -0.000000729 47 1 0.000002298 -0.000001638 -0.000001313 48 1 0.000001947 -0.000000621 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 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 0.000000176 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 75 107 150 DE= -1.27D-11 DEPred=-1.03D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00229 0.00252 0.00409 0.00549 0.00678 Eigenvalues --- 0.00715 0.01034 0.01150 0.01410 0.01636 Eigenvalues --- 0.01742 0.01827 0.01930 0.02096 0.02110 Eigenvalues --- 0.02150 0.02156 0.02182 0.02186 0.02202 Eigenvalues --- 0.02206 0.02214 0.02229 0.02235 0.02255 Eigenvalues --- 0.02268 0.02272 0.02280 0.02342 0.02425 Eigenvalues --- 0.02498 0.02999 0.03289 0.03818 0.04506 Eigenvalues --- 0.04826 0.04909 0.05194 0.05477 0.05563 Eigenvalues --- 0.05667 0.05879 0.06565 0.06979 0.07241 Eigenvalues --- 0.07694 0.07885 0.08813 0.09345 0.12761 Eigenvalues --- 0.14239 0.15006 0.15470 0.15951 0.15976 Eigenvalues --- 0.15979 0.15996 0.16000 0.16004 0.16010 Eigenvalues --- 0.16018 0.16037 0.16215 0.17594 0.17841 Eigenvalues --- 0.18976 0.20163 0.21887 0.21986 0.22125 Eigenvalues --- 0.22869 0.22970 0.23200 0.23525 0.23917 Eigenvalues --- 0.24370 0.24531 0.24593 0.24882 0.25020 Eigenvalues --- 0.25078 0.25314 0.25604 0.25787 0.27428 Eigenvalues --- 0.27835 0.29370 0.30307 0.30984 0.31325 Eigenvalues --- 0.33452 0.33848 0.34257 0.34569 0.34610 Eigenvalues --- 0.34644 0.34887 0.35001 0.35392 0.35478 Eigenvalues --- 0.35497 0.35513 0.35547 0.35577 0.35620 Eigenvalues --- 0.35828 0.35981 0.36157 0.36396 0.37479 Eigenvalues --- 0.38762 0.39873 0.40304 0.42545 0.42659 Eigenvalues --- 0.43283 0.43636 0.45678 0.45858 0.46042 Eigenvalues --- 0.46746 0.46959 0.47181 0.47499 0.48080 Eigenvalues --- 0.48548 0.49740 0.50239 0.50801 0.52403 Eigenvalues --- 0.52958 0.53718 0.54436 0.56389 0.60110 Eigenvalues --- 0.64565 0.67918 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.23349807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29115332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.585593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947452 6.664914 2 9 0 -2.011507 10.803142 2.889734 3 9 0 2.350432 9.529460 -0.057389 4 8 0 1.107022 8.410682 4.442218 5 7 0 1.134173 11.170698 5.057507 6 7 0 2.182717 10.901421 5.860919 7 7 0 2.701753 12.555596 4.412711 8 7 0 -0.483064 7.355957 6.490670 9 7 0 3.712694 4.224999 12.039365 10 6 0 3.095492 11.756025 5.439322 11 6 0 1.462226 12.152980 4.199064 12 6 0 -0.086749 10.392949 5.137923 13 6 0 -0.044995 9.172814 4.182699 14 6 0 -1.330247 8.307960 4.366116 15 6 0 -1.303581 7.079380 3.446959 16 6 0 -1.463253 7.860838 5.798745 17 6 0 -2.194710 7.255923 8.035815 18 6 0 -0.876003 7.013145 7.769667 19 6 0 2.938086 4.698293 11.320497 20 6 0 0.107475 6.424449 8.696818 21 6 0 -0.142993 6.372022 10.074297 22 6 0 0.779604 5.803829 10.938403 23 6 0 1.975772 5.285771 10.427670 24 6 0 2.242410 5.340247 9.055332 25 6 0 1.310179 5.907528 8.199279 26 6 0 0.061078 9.664471 2.744108 27 6 0 1.175291 9.353173 1.965816 28 6 0 1.265838 9.842491 0.671814 29 6 0 0.286639 10.641012 0.103423 30 6 0 -0.829851 10.957614 0.870882 31 6 0 -0.920230 10.467504 2.162849 32 1 0 4.075914 11.808796 5.890963 33 1 0 0.774578 12.537124 3.457951 34 1 0 0.973774 7.975266 5.303790 35 1 0 -2.195503 8.928251 4.118768 36 1 0 -2.751227 7.051404 8.938366 37 1 0 -1.057089 6.792576 10.479343 38 1 0 0.584398 5.766373 12.004037 39 1 0 3.171404 4.937492 8.667881 40 1 0 1.505820 5.947213 7.134015 41 1 0 1.965605 8.736367 2.373619 42 1 0 0.400003 11.002638 -0.911415 43 1 0 -1.629126 11.578426 0.483680 44 1 0 -0.935015 11.038176 4.903694 45 1 0 -0.171307 10.052923 6.171594 46 1 0 -0.415651 6.478946 3.655548 47 1 0 -2.191447 6.465197 3.611190 48 1 0 -1.283123 7.386017 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828293 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660532 4.226026 4.800437 0.000000 5 N 5.455311 3.837921 5.507732 2.827898 0.000000 6 N 5.987604 5.140926 6.077564 3.061636 1.348119 7 N 7.641829 5.254082 5.409502 4.441210 2.188838 8 N 2.555509 5.214016 7.458545 2.799460 4.384251 9 N 9.343828 12.639390 13.278724 9.056826 10.180267 10 C 7.260400 5.787040 5.977168 4.017406 2.082106 11 C 6.584077 3.950092 5.078303 3.766973 1.345147 12 C 4.072511 2.987860 5.803165 2.416294 1.449831 13 C 4.022192 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882759 2.440620 3.840137 15 C 3.723261 3.831196 5.624514 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957838 4.272146 17 C 1.716959 6.252877 9.556528 5.014861 5.939464 18 C 2.539534 6.282293 8.832018 4.117938 5.355546 19 C 8.188715 11.525859 12.375048 8.027786 9.185378 20 C 3.984517 7.575306 9.555526 4.800607 6.068408 21 C 4.696666 8.645468 10.901268 6.118740 7.058797 22 C 6.071687 9.877475 11.715599 7.007374 7.969563 23 C 6.755366 10.156784 11.317496 6.807747 8.011198 24 C 6.293534 9.271119 10.030098 5.656633 7.155764 25 C 4.977567 7.949334 9.075962 4.519132 6.132101 26 C 5.240831 2.369259 3.620463 2.355752 2.961768 27 C 6.417441 3.621010 2.346358 2.650569 3.586592 28 C 7.575753 4.072224 1.343901 4.036242 4.584296 29 C 7.801858 3.615423 2.349607 4.946973 5.053892 30 C 6.868951 2.344342 3.607701 4.795079 4.629322 31 C 5.549092 1.353477 4.062833 3.679102 3.618577 32 H 8.065742 6.861153 6.599664 4.739237 3.123406 33 H 6.731988 3.330440 4.887430 4.255211 2.134246 34 H 4.165589 4.768276 5.749169 0.974498 3.208920 35 H 2.834427 2.249355 6.202198 3.358447 4.122685 36 H 2.452827 7.156024 10.634439 6.078574 6.864836 37 H 4.417731 8.636998 11.407211 6.614266 7.305196 38 H 6.771102 10.732115 12.757652 8.027864 8.818348 39 H 7.120634 9.729101 9.893963 5.846447 7.485851 40 H 4.918530 7.346125 8.078499 3.670625 5.633365 41 H 6.582506 4.511691 2.585902 2.263259 3.717594 42 H 8.834316 4.505986 2.589167 5.989950 6.016251 43 H 7.291846 2.556634 4.508647 5.761175 5.359287 44 H 4.094808 2.295672 6.138625 3.359553 2.079124 45 H 3.531328 3.836636 6.740431 2.705886 2.048142 46 H 4.207387 4.672462 5.544615 2.582439 5.136145 47 H 3.481049 4.401209 6.593697 3.918599 5.940818 48 H 4.619226 3.528217 4.881585 3.307317 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480323 6.441834 0.000000 9 N 9.224350 11.339607 7.628584 0.000000 10 C 1.319565 1.359512 5.768189 10.032839 0.000000 11 C 2.201651 1.320671 5.661011 11.374875 2.088868 12 C 2.435517 3.602599 3.348180 10.005462 3.474979 13 C 3.281342 4.363570 2.969783 10.016402 4.256142 14 C 4.615343 5.856757 2.477450 10.048909 5.712101 15 C 5.708720 6.853052 3.164478 10.350843 6.722527 16 C 4.747853 6.427217 1.301705 8.885667 6.006982 17 C 6.097679 8.073956 2.308075 7.753214 7.414778 18 C 5.302620 7.401910 1.381215 6.860045 6.610462 19 C 8.297974 10.464730 6.488041 1.157927 9.188286 20 C 5.691418 7.916743 2.466481 5.385889 6.925694 21 C 6.608853 8.853402 3.731776 4.830892 7.807578 22 C 7.330417 9.584658 4.877064 3.508253 8.428041 23 C 7.241102 9.463463 5.082471 2.596092 8.246307 24 C 6.413618 8.592217 4.250740 3.508555 7.413872 25 C 5.582850 7.776335 2.869322 4.832105 6.708922 26 C 3.968112 4.256289 4.434192 11.372069 4.565791 27 C 4.310894 4.309627 5.216638 11.585032 4.639624 28 C 5.374832 4.839121 6.565105 12.913734 5.453290 29 C 6.067263 5.297958 7.223639 13.977474 6.132269 30 C 5.829168 5.250745 6.683878 13.809338 6.075888 31 C 4.846884 4.747711 5.348166 12.568946 5.340560 32 H 2.099626 2.152036 6.400915 9.769788 1.080737 33 H 3.229959 2.150793 6.133803 12.303032 3.150014 34 H 3.214703 4.975877 1.978537 8.181329 4.337534 35 H 5.108551 6.101405 3.321216 10.943638 6.142866 36 H 6.974031 8.972885 3.350899 7.706298 8.280151 37 H 6.979168 9.173076 4.068957 5.637104 8.202535 38 H 8.164633 10.402162 5.836391 3.487595 9.234556 39 H 6.665207 8.738567 4.893297 3.488200 7.544651 40 H 5.159761 7.246135 2.520736 5.647900 6.256304 41 H 4.110458 4.391619 4.985141 10.808857 4.448991 42 H 7.003772 6.004668 8.298732 14.987762 6.940109 43 H 6.625948 5.928631 7.431463 14.701761 6.849230 44 H 3.264235 3.971109 4.035033 10.905887 4.128825 45 H 2.521487 4.196608 2.733611 9.136788 3.756163 46 H 5.583321 6.871476 2.968436 9.613110 6.584645 47 H 6.623796 7.853585 3.464597 10.531452 7.699783 48 H 6.029633 6.830788 4.169473 11.308888 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827243 3.914049 2.551043 1.534591 0.000000 16 C 5.435061 2.956862 2.518798 1.506663 2.483359 17 C 7.216301 4.762584 4.810639 3.914175 4.677914 18 C 6.680900 4.355695 4.268617 3.669747 4.344309 19 C 10.414669 8.933250 8.936906 8.922544 9.254941 20 C 7.408185 5.334084 5.287157 4.936561 5.475494 21 C 8.397295 6.367009 6.524183 6.143350 6.765273 22 C 9.284200 7.446889 7.594048 7.342826 7.879620 23 C 9.285355 7.636667 7.628386 7.536964 7.918429 24 C 8.402699 6.804475 6.607825 6.599996 6.859482 25 C 7.418254 5.607344 5.350842 5.237085 5.548831 26 C 3.205119 2.506567 1.523982 2.531170 3.006492 27 C 3.592860 3.568772 2.536965 3.623759 3.675422 28 C 4.221187 4.698789 3.806975 4.768890 4.683815 29 C 4.521319 5.054417 4.348111 5.121328 5.137436 30 C 4.214180 4.367915 3.843129 4.414491 4.679882 31 C 3.558524 3.090519 2.553830 3.112255 3.643526 32 H 3.132467 4.460881 5.181550 6.618731 7.568323 33 H 1.081515 2.856864 3.537730 4.810497 5.840020 34 H 4.348827 2.645262 1.931025 2.509668 3.071935 35 H 4.876915 2.762400 2.165313 1.092981 2.159902 36 H 8.138811 5.719155 5.868598 4.950109 5.679085 37 H 8.632658 6.514217 6.807173 6.304169 7.042545 38 H 10.123089 8.306574 8.554140 8.274259 8.860702 39 H 8.657648 7.268987 6.957014 7.080261 7.202166 40 H 6.864938 5.126912 4.638944 4.612772 4.771679 41 H 3.906262 3.820706 2.739666 3.875077 3.819063 42 H 5.344960 6.099437 5.431047 6.173118 6.106519 43 H 4.867305 5.044429 4.688196 5.085134 5.397075 44 H 2.736065 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178589 2.765463 4.188990 46 H 6.001374 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788080 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758811 10.319620 6.777511 27 C 4.886750 7.252602 6.585456 10.596481 7.417819 28 C 6.136800 8.537812 7.935503 11.943770 8.799176 29 C 6.574814 8.974339 8.560634 12.967993 9.573815 30 C 5.854491 8.179341 7.946963 12.750330 9.092494 31 C 4.506587 6.813977 6.585664 11.490558 7.752111 32 H 6.802739 8.040508 7.144879 9.018523 7.253450 33 H 5.688133 7.593720 7.199282 11.311395 8.078090 34 H 2.489413 4.245080 3.229227 7.127260 3.829902 35 H 2.120821 4.259100 4.328715 9.803631 5.703619 36 H 3.488736 1.079879 2.209928 6.601512 2.936595 37 H 4.818107 2.734905 2.724663 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879609 4.636445 2.673579 3.405810 40 H 3.776281 4.027392 2.685767 4.597589 2.150692 41 H 4.924948 7.180557 6.337316 9.863995 6.984301 42 H 7.639953 10.041082 9.638747 13.993081 10.647231 43 H 6.488289 8.720015 8.631025 13.624693 9.850629 44 H 3.342997 5.069759 4.941474 9.816842 6.063089 45 H 2.571649 3.923351 3.505808 8.053048 4.429481 46 H 2.756881 4.791187 4.174119 8.553930 5.068632 47 H 2.695084 4.494726 4.395858 9.426955 5.581246 48 H 3.437676 5.711742 5.399179 10.229339 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086655 9.048546 7.955418 6.740457 27 C 8.739141 9.657211 9.422712 8.216055 7.123673 28 C 10.121049 11.043100 10.790942 9.565943 8.494035 29 C 10.854823 11.875948 11.752525 10.585831 9.433789 30 C 10.305449 11.423959 11.461829 10.391287 9.153606 31 C 8.942487 10.082145 10.175679 9.154091 7.887115 32 H 8.053445 8.508933 8.218404 7.430821 6.913941 33 H 9.089909 10.064514 10.129262 9.234730 8.168145 34 H 5.155123 6.041664 5.872949 4.756767 3.573872 35 H 6.798193 8.069739 8.394607 7.545761 6.169695 36 H 2.924856 4.245392 5.261178 5.279976 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130274 8.762103 7.500370 6.509242 42 H 11.934124 12.945651 12.796111 11.610047 10.478230 43 H 11.013408 12.183972 12.307548 11.286137 10.016440 44 H 7.009667 8.170436 8.489826 7.732951 6.498102 45 H 5.364785 6.456121 6.741651 6.029203 4.846711 46 H 6.425427 7.411099 7.280399 6.125324 4.893925 47 H 6.780604 7.934267 8.075961 7.110787 5.798529 48 H 7.825697 8.926544 8.915962 7.805392 6.523561 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533510 5.463559 6.245190 7.015550 7.070520 33 H 3.044796 3.539008 3.907037 3.884093 3.429573 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287387 8.326591 9.605355 10.008503 9.167032 37 H 8.326581 9.166260 10.530223 11.147905 10.474814 38 H 10.060583 10.676149 12.062271 12.863723 12.365122 39 H 8.192042 8.270452 9.572214 10.686531 10.632267 40 H 5.930984 6.198394 7.549226 8.540923 8.353820 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471190 5.688343 6.113776 5.417536 46 H 3.347472 3.694249 4.800366 5.516666 5.290029 47 H 4.007625 4.731024 5.656754 5.990223 5.435536 48 H 2.667860 3.178202 3.938769 4.281103 3.911044 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434412 4.966286 4.925174 0.000000 35 H 2.796648 7.125229 4.720383 3.515220 0.000000 36 H 7.805762 8.861676 8.518178 5.285764 5.201914 37 H 9.093289 8.518417 9.254987 5.684146 6.805440 38 H 11.009701 9.277458 10.904807 7.065701 8.938836 39 H 9.467732 7.466206 9.520638 5.037336 8.088527 40 H 7.143615 6.519871 7.581232 2.783127 5.628329 41 H 3.371841 5.124933 4.127963 3.185735 4.516324 42 H 3.388286 7.773967 4.646107 6.937072 6.028472 43 H 2.134547 7.863795 3.942485 6.556776 4.534101 44 H 2.799663 5.165072 2.694387 3.631111 2.580062 45 H 4.099122 4.604426 3.798659 2.526055 3.094568 46 H 4.288514 7.319737 6.177152 2.624153 3.062930 47 H 4.442088 8.545832 6.759370 3.894076 2.514813 48 H 3.111740 7.776603 5.647111 3.725566 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866666 10.172195 7.450043 5.536438 42 H 11.070713 12.230990 13.937768 11.671742 9.566038 43 H 9.655814 11.097066 13.091916 11.581375 9.260961 44 H 5.955800 7.009129 8.973037 8.261363 6.070412 45 H 4.829092 5.474594 7.277567 6.600969 4.538266 46 H 5.804376 6.861048 8.438313 6.353466 4.009304 47 H 5.388487 6.968893 8.867556 7.527561 5.133068 48 H 6.710692 8.105471 9.918251 8.070912 5.680734 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484774 5.966492 4.506682 0.000000 45 H 4.552398 7.169196 6.066693 1.778073 0.000000 46 H 3.522737 6.479679 6.126824 4.755438 4.377614 47 H 4.896007 6.910712 6.020185 4.915417 4.848547 48 H 3.518283 5.183657 4.622082 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926708080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000041 -0.000004 -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 3.77D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3049 812. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000112 -0.000002872 -0.000001231 2 9 -0.000000888 -0.000001359 -0.000000287 3 9 0.000001158 0.000002873 0.000000830 4 8 0.000000529 0.000000815 0.000000199 5 7 -0.000001909 0.000000877 0.000000781 6 7 -0.000001979 0.000001297 0.000001240 7 7 -0.000002839 0.000002086 0.000001654 8 7 0.000000506 -0.000001058 -0.000000597 9 7 0.000001270 0.000001272 0.000000097 10 6 -0.000002770 0.000002372 0.000001699 11 6 -0.000002549 0.000001219 0.000001244 12 6 -0.000001592 -0.000000438 0.000000249 13 6 -0.000000198 0.000000115 -0.000000095 14 6 0.000000452 -0.000001228 -0.000000631 15 6 0.000001863 -0.000000769 -0.000000854 16 6 0.000000519 -0.000001485 -0.000000797 17 6 0.000000194 -0.000002563 -0.000001153 18 6 0.000000473 -0.000001574 -0.000000623 19 6 0.000001334 0.000000625 0.000000272 20 6 0.000000674 -0.000000956 -0.000000600 21 6 0.000000165 -0.000001478 -0.000000729 22 6 0.000000239 -0.000000867 -0.000000411 23 6 0.000000885 0.000000264 -0.000000351 24 6 0.000001452 0.000000713 -0.000000149 25 6 0.000001076 0.000000294 -0.000000264 26 6 -0.000000058 0.000000404 0.000000219 27 6 0.000000551 0.000001490 0.000000423 28 6 0.000000379 0.000001873 0.000000796 29 6 0.000000125 0.000001181 0.000000407 30 6 -0.000000426 0.000000098 0.000000167 31 6 -0.000000559 -0.000000251 0.000000145 32 1 -0.000002832 0.000002946 0.000001994 33 1 -0.000002583 0.000000791 0.000001071 34 1 0.000000487 0.000000508 0.000000135 35 1 0.000000132 -0.000001710 -0.000000751 36 1 0.000000038 -0.000003236 -0.000001372 37 1 -0.000000269 -0.000002310 -0.000000861 38 1 0.000000047 -0.000001322 -0.000000525 39 1 0.000001860 0.000001591 0.000000143 40 1 0.000001557 0.000000597 -0.000000180 41 1 0.000000865 0.000002029 0.000000568 42 1 0.000000107 0.000001516 0.000000591 43 1 -0.000000804 -0.000000458 0.000000027 44 1 -0.000001862 -0.000000878 0.000000130 45 1 -0.000001449 -0.000000559 0.000000208 46 1 0.000002283 -0.000000218 -0.000000715 47 1 0.000002294 -0.000001636 -0.000001322 48 1 0.000001943 -0.000000621 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 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 0.000000305 RMS 0.000000051 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 75 107 151 DE= 5.37D-11 DEPred=-1.59D-11 R=-3.38D+00 Trust test=-3.38D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00177 0.00236 0.00416 0.00594 0.00711 Eigenvalues --- 0.00765 0.01036 0.01142 0.01437 0.01636 Eigenvalues --- 0.01759 0.01827 0.01930 0.02096 0.02110 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02202 Eigenvalues --- 0.02207 0.02214 0.02234 0.02236 0.02254 Eigenvalues --- 0.02269 0.02272 0.02280 0.02358 0.02440 Eigenvalues --- 0.02498 0.03008 0.03328 0.03805 0.04508 Eigenvalues --- 0.04829 0.04938 0.05175 0.05543 0.05571 Eigenvalues --- 0.05670 0.05885 0.06571 0.06982 0.07205 Eigenvalues --- 0.07819 0.08186 0.08810 0.09408 0.12808 Eigenvalues --- 0.14254 0.15021 0.15481 0.15953 0.15976 Eigenvalues --- 0.15990 0.15997 0.16001 0.16004 0.16011 Eigenvalues --- 0.16019 0.16038 0.16218 0.17674 0.17841 Eigenvalues --- 0.19116 0.20162 0.21895 0.21991 0.22050 Eigenvalues --- 0.22884 0.22970 0.23197 0.23537 0.23916 Eigenvalues --- 0.24364 0.24546 0.24619 0.24894 0.25024 Eigenvalues --- 0.25094 0.25321 0.25615 0.25802 0.27457 Eigenvalues --- 0.27796 0.29375 0.30338 0.30931 0.31396 Eigenvalues --- 0.33459 0.33867 0.34241 0.34569 0.34609 Eigenvalues --- 0.34657 0.34857 0.34996 0.35392 0.35482 Eigenvalues --- 0.35498 0.35511 0.35547 0.35577 0.35629 Eigenvalues --- 0.35828 0.35978 0.36156 0.36394 0.37444 Eigenvalues --- 0.38898 0.39909 0.40507 0.42550 0.42689 Eigenvalues --- 0.43478 0.43674 0.45663 0.45864 0.46041 Eigenvalues --- 0.46820 0.46938 0.47184 0.47504 0.48077 Eigenvalues --- 0.48612 0.49762 0.50334 0.51065 0.52418 Eigenvalues --- 0.52932 0.53719 0.54465 0.56376 0.60111 Eigenvalues --- 0.64561 0.67895 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.47566679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44841 0.55159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 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-0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000069 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.858878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947477 6.664923 2 9 0 -2.011507 10.803138 2.889732 3 9 0 2.350435 9.529461 -0.057388 4 8 0 1.107023 8.410682 4.442219 5 7 0 1.134170 11.170700 5.057504 6 7 0 2.182714 10.901428 5.860918 7 7 0 2.701747 12.555601 4.412705 8 7 0 -0.483065 7.355951 6.490670 9 7 0 3.712691 4.224986 12.039361 10 6 0 3.095487 11.756034 5.439319 11 6 0 1.462221 12.152981 4.199059 12 6 0 -0.086750 10.392948 5.137920 13 6 0 -0.044995 9.172813 4.182698 14 6 0 -1.330246 8.307958 4.366116 15 6 0 -1.303578 7.079376 3.446962 16 6 0 -1.463252 7.860840 5.798747 17 6 0 -2.194704 7.255946 8.035823 18 6 0 -0.876002 7.013150 7.769670 19 6 0 2.938084 4.698282 11.320495 20 6 0 0.107474 6.424448 8.696819 21 6 0 -0.142997 6.372010 10.074297 22 6 0 0.779598 5.803813 10.938402 23 6 0 1.975770 5.285763 10.427669 24 6 0 2.242412 5.340249 9.055332 25 6 0 1.310182 5.907535 8.199280 26 6 0 0.061079 9.664469 2.744107 27 6 0 1.175292 9.353172 1.965816 28 6 0 1.265840 9.842491 0.671814 29 6 0 0.286641 10.641011 0.103423 30 6 0 -0.829850 10.957612 0.870881 31 6 0 -0.920230 10.467501 2.162848 32 1 0 4.075909 11.808809 5.890961 33 1 0 0.774573 12.537121 3.457944 34 1 0 0.973774 7.975263 5.303789 35 1 0 -2.195502 8.928247 4.118767 36 1 0 -2.751219 7.051440 8.938378 37 1 0 -1.057096 6.792557 10.479344 38 1 0 0.584390 5.766349 12.004035 39 1 0 3.171408 4.937500 8.667881 40 1 0 1.505826 5.947228 7.134017 41 1 0 1.965607 8.736366 2.373618 42 1 0 0.400005 11.002638 -0.911415 43 1 0 -1.629126 11.578423 0.483678 44 1 0 -0.935018 11.038173 4.903692 45 1 0 -0.171306 10.052923 6.171593 46 1 0 -0.415648 6.478942 3.655554 47 1 0 -2.191444 6.465192 3.611194 48 1 0 -1.283119 7.386010 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828283 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660528 4.226026 4.800438 0.000000 5 N 5.455293 3.837919 5.507730 2.827899 0.000000 6 N 5.987588 5.140924 6.077563 3.061639 1.348119 7 N 7.641812 5.254078 5.409499 4.441213 2.188838 8 N 2.555509 5.214018 7.458547 2.799462 4.384258 9 N 9.343829 12.639393 13.278725 9.056827 10.180277 10 C 7.260383 5.787037 5.977167 4.017410 2.082106 11 C 6.584059 3.950089 5.078299 3.766974 1.345147 12 C 4.072493 2.987858 5.803164 2.416293 1.449831 13 C 4.022185 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723270 3.831198 5.624518 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272143 17 C 1.716959 6.252870 9.556528 5.014859 5.939452 18 C 2.539534 6.282291 8.832019 4.117938 5.355545 19 C 8.188716 11.525861 12.375049 8.027788 9.185388 20 C 3.984517 7.575306 9.555528 4.800609 6.068412 21 C 4.696665 8.645473 10.901272 6.118745 7.058810 22 C 6.071687 9.877479 11.715604 7.007379 7.969577 23 C 6.755367 10.156786 11.317498 6.807749 8.011207 24 C 6.293536 9.271117 10.030096 5.656631 7.155766 25 C 4.977568 7.949330 9.075960 4.519129 6.132100 26 C 5.240826 2.369259 3.620463 2.355752 2.961767 27 C 6.417438 3.621010 2.346358 2.650570 3.586591 28 C 7.575750 4.072224 1.343901 4.036242 4.584294 29 C 7.801855 3.615423 2.349607 4.946973 5.053889 30 C 6.868945 2.344342 3.607701 4.795079 4.629319 31 C 5.549085 1.353477 4.062833 3.679102 3.618574 32 H 8.065726 6.861150 6.599663 4.739241 3.123406 33 H 6.731970 3.330436 4.887425 4.255211 2.134246 34 H 4.165585 4.768275 5.749169 0.974498 3.208925 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156014 10.634438 6.078571 6.864819 37 H 4.417730 8.637006 11.407219 6.614274 7.305213 38 H 6.771101 10.732122 12.757659 8.027870 8.818365 39 H 7.120636 9.729096 9.893958 5.846443 7.485849 40 H 4.918532 7.346118 8.078494 3.670617 5.633356 41 H 6.582504 4.511691 2.585901 2.263260 3.717595 42 H 8.834313 4.505986 2.589167 5.989950 6.016247 43 H 7.291840 2.556634 4.508647 5.761175 5.359283 44 H 4.094787 2.295671 6.138626 3.359553 2.079124 45 H 3.531310 3.836635 6.740429 2.705885 2.048142 46 H 4.207397 4.672464 5.544620 2.582438 5.136145 47 H 3.481065 4.401211 6.593701 3.918598 5.940818 48 H 4.619234 3.528220 4.881589 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480331 6.441841 0.000000 9 N 9.224363 11.339622 7.628584 0.000000 10 C 1.319565 1.359512 5.768198 10.032855 0.000000 11 C 2.201651 1.320671 5.661017 11.374887 2.088868 12 C 2.435517 3.602599 3.348185 10.005468 3.474979 13 C 3.281344 4.363570 2.969786 10.016404 4.256144 14 C 4.615345 5.856758 2.477450 10.048908 5.712102 15 C 5.708721 6.853053 3.164473 10.350836 6.722529 16 C 4.747852 6.427215 1.301705 8.885668 6.006981 17 C 6.097667 8.073943 2.308074 7.753216 7.414766 18 C 5.302621 7.401909 1.381215 6.860045 6.610463 19 C 8.297987 10.464744 6.488041 1.157927 9.188301 20 C 5.691424 7.916749 2.466481 5.385890 6.925701 21 C 6.608867 8.853417 3.731778 4.830893 7.807594 22 C 7.330433 9.584675 4.877066 3.508253 8.428059 23 C 7.241114 9.463475 5.082471 2.596093 8.246321 24 C 6.413623 8.592221 4.250738 3.508555 7.413878 25 C 5.582851 7.776335 2.869320 4.832105 6.708923 26 C 3.968112 4.256289 4.434194 11.372071 4.565791 27 C 4.310895 4.309627 5.216640 11.585033 4.639625 28 C 5.374830 4.839118 6.565107 12.913735 5.453289 29 C 6.067261 5.297953 7.223641 13.977475 6.132266 30 C 5.829165 5.250739 6.683880 13.809341 6.075885 31 C 4.846883 4.747708 5.348168 12.568948 5.340558 32 H 2.099626 2.152036 6.400924 9.769806 1.080737 33 H 3.229959 2.150793 6.133807 12.303042 3.150014 34 H 3.214711 4.975883 1.978538 8.181331 4.337541 35 H 5.108552 6.101405 3.321217 10.943639 6.142866 36 H 6.974014 8.972867 3.350899 7.706301 8.280133 37 H 6.979187 9.173095 4.068962 5.637104 8.202555 38 H 8.164653 10.402184 5.836394 3.487595 9.234578 39 H 6.665207 8.738567 4.893294 3.488201 7.544652 40 H 5.159754 7.246127 2.520731 5.647899 6.256297 41 H 4.110461 4.391621 4.985143 10.808859 4.448994 42 H 7.003769 6.004662 8.298734 14.987763 6.940104 43 H 6.625945 5.928624 7.431465 14.701763 6.849225 44 H 3.264235 3.971109 4.035036 10.905892 4.128824 45 H 2.521486 4.196607 2.733616 9.136793 3.756162 46 H 5.583323 6.871478 2.968430 9.613102 6.584648 47 H 6.623798 7.853586 3.464591 10.531445 7.699785 48 H 6.029635 6.830789 4.169469 11.308882 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216288 4.762572 4.810635 3.914175 4.677919 18 C 6.680899 4.355693 4.268617 3.669747 4.344308 19 C 10.414680 8.933256 8.936909 8.922544 9.254935 20 C 7.408189 5.334086 5.287159 4.936561 5.475490 21 C 8.397307 6.367018 6.524189 6.143352 6.765270 22 C 9.284215 7.446898 7.594053 7.342828 7.879616 23 C 9.285364 7.636672 7.628388 7.536964 7.918424 24 C 8.402702 6.804474 6.607824 6.599994 6.859477 25 C 7.418253 5.607341 5.350839 5.237083 5.548827 26 C 3.205117 2.506567 1.523982 2.531170 3.006493 27 C 3.592858 3.568772 2.536965 3.623760 3.675424 28 C 4.221183 4.698788 3.806975 4.768891 4.683819 29 C 4.521313 5.054416 4.348111 5.121330 5.137441 30 C 4.214174 4.367914 3.843129 4.414492 4.679886 31 C 3.558520 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181553 6.618733 7.568326 33 H 1.081515 2.856865 3.537729 4.810495 5.840018 34 H 4.348831 2.645264 1.931026 2.509666 3.071930 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138793 5.719139 5.868592 4.950109 5.679093 37 H 8.632675 6.514230 6.807182 6.304174 7.042543 38 H 10.123107 8.306586 8.554148 8.274262 8.860697 39 H 8.657646 7.268983 6.957010 7.080258 7.202161 40 H 6.864929 5.126902 4.638936 4.612768 4.771675 41 H 3.906263 3.820707 2.739667 3.875078 3.819064 42 H 5.344954 6.099435 5.431047 6.173120 6.106524 43 H 4.867298 5.044427 4.688195 5.085135 5.397079 44 H 2.736066 1.091209 2.188959 2.810564 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001375 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319622 6.777512 27 C 4.886750 7.252600 6.585456 10.596483 7.417820 28 C 6.136800 8.537810 7.935504 11.943772 8.799178 29 C 6.574815 8.974336 8.560635 12.967995 9.573816 30 C 5.854491 8.179337 7.946963 12.750332 9.092495 31 C 4.506586 6.813972 6.585663 11.490560 7.752111 32 H 6.802739 8.040496 7.144880 9.018541 7.253458 33 H 5.688129 7.593707 7.199280 11.311405 8.078094 34 H 2.489412 4.245077 3.229227 7.127263 3.829903 35 H 2.120821 4.259099 4.328716 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818110 2.734900 2.724663 4.588571 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636446 2.673580 3.405810 40 H 3.776279 4.027396 2.685768 4.597589 2.150692 41 H 4.924949 7.180556 6.337317 9.863997 6.984303 42 H 7.639953 10.041080 9.638747 13.993083 10.647232 43 H 6.488289 8.720010 8.631025 13.624696 9.850630 44 H 3.342992 5.069743 4.941470 9.816848 6.063090 45 H 2.571646 3.923337 3.505805 8.053054 4.429482 46 H 2.756881 4.791194 4.174118 8.553923 5.068627 47 H 2.695085 4.494735 4.395858 9.426948 5.581242 48 H 3.437677 5.711746 5.399178 10.229333 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086660 9.048549 7.955417 6.740455 27 C 8.739146 9.657215 9.422714 8.216053 7.123671 28 C 10.121054 11.043105 10.790944 9.565942 8.494033 29 C 10.854828 11.875953 11.752527 10.585830 9.433787 30 C 10.305454 11.423964 11.461831 10.391285 9.153604 31 C 8.942492 10.082150 10.175681 9.154089 7.887113 32 H 8.053462 8.508953 8.218420 7.430829 6.913944 33 H 9.089920 10.064527 10.129271 9.234731 8.168143 34 H 5.155128 6.041669 5.872951 4.756765 3.573869 35 H 6.798196 8.069742 8.394608 7.545760 6.169693 36 H 2.924852 4.245390 5.261181 5.279981 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130279 8.762105 7.500368 6.509240 42 H 11.934129 12.945656 12.796113 11.610045 10.478228 43 H 11.013414 12.183977 12.307550 11.286136 10.016437 44 H 7.009674 8.170444 8.489831 7.732950 6.498098 45 H 5.364795 6.456130 6.741656 6.029202 4.846707 46 H 6.425421 7.411092 7.280391 6.125317 4.893919 47 H 6.780598 7.934260 8.075955 7.110781 5.798525 48 H 7.825694 8.926540 8.915957 7.805387 6.523556 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463561 6.245190 7.015547 7.070517 33 H 3.044793 3.539004 3.907031 3.884085 3.429565 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287382 8.326589 9.605353 10.008499 9.167026 37 H 8.326589 9.166268 10.530231 11.147913 10.474822 38 H 10.060590 10.676156 12.062277 12.863730 12.365129 39 H 8.192037 8.270448 9.572210 10.686527 10.632263 40 H 5.930977 6.198388 7.549221 8.540917 8.353814 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347474 3.694252 4.800371 5.516671 5.290033 47 H 4.007626 4.731026 5.656758 5.990228 5.435540 48 H 2.667862 3.178204 3.938773 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966295 4.925177 0.000000 35 H 2.796648 7.125230 4.720381 3.515219 0.000000 36 H 7.805755 8.861658 8.518161 5.285761 5.201912 37 H 9.093297 8.518437 9.255003 5.684153 6.805446 38 H 11.009708 9.277483 10.904824 7.065707 8.938840 39 H 9.467727 7.466210 9.520635 5.037332 8.088524 40 H 7.143608 6.519865 7.581222 2.783117 5.628325 41 H 3.371841 5.124938 4.127961 3.185735 4.516324 42 H 3.388286 7.773963 4.646099 6.937072 6.028472 43 H 2.134547 7.863791 3.942477 6.556776 4.534102 44 H 2.799663 5.165071 2.694389 3.631113 2.580061 45 H 4.099121 4.604424 3.798660 2.526056 3.094569 46 H 4.288517 7.319741 6.177152 2.624147 3.062930 47 H 4.442091 8.545834 6.759368 3.894072 2.514813 48 H 3.111743 7.776606 5.647110 3.725561 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753676 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866674 10.172201 7.450038 5.536432 42 H 11.070709 12.230998 13.937775 11.671738 9.566033 43 H 9.655807 11.097075 13.091924 11.581370 9.260955 44 H 5.955781 7.009141 8.973048 8.261359 6.070403 45 H 4.829074 5.474608 7.277580 6.600965 4.538255 46 H 5.804385 6.861044 8.438306 6.353459 4.009301 47 H 5.388499 6.968888 8.867548 7.527556 5.133067 48 H 6.710698 8.105469 9.918247 8.070905 5.680730 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966491 4.506681 0.000000 45 H 4.552398 7.169194 6.066692 1.778073 0.000000 46 H 3.522739 6.479685 6.126828 4.755437 4.377613 47 H 4.896008 6.910717 6.020190 4.915416 4.848547 48 H 3.518283 5.183663 4.622088 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928471576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000021 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 3.89D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1108 590. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000040 -0.000002958 -0.000001249 2 9 -0.000000997 -0.000001313 -0.000000262 3 9 0.000001023 0.000002895 0.000000915 4 8 0.000000403 0.000000876 0.000000200 5 7 -0.000002016 0.000000716 0.000000923 6 7 -0.000002100 0.000001386 0.000001091 7 7 -0.000002870 0.000002170 0.000001713 8 7 0.000000622 -0.000000895 -0.000000436 9 7 0.000001289 0.000001244 0.000000157 10 6 -0.000002640 0.000002274 0.000001663 11 6 -0.000002546 0.000001167 0.000001245 12 6 -0.000001365 -0.000000221 0.000000283 13 6 -0.000000037 -0.000000033 0.000000020 14 6 0.000000518 -0.000001150 -0.000000642 15 6 0.000001847 -0.000000850 -0.000000873 16 6 0.000000430 -0.000001527 -0.000000755 17 6 0.000000190 -0.000002676 -0.000001161 18 6 0.000000477 -0.000001498 -0.000000794 19 6 0.000001120 0.000000780 -0.000000019 20 6 0.000000610 -0.000000923 -0.000000548 21 6 0.000000213 -0.000001449 -0.000000698 22 6 0.000000423 -0.000000898 -0.000000474 23 6 0.000000941 0.000000214 -0.000000191 24 6 0.000001377 0.000000716 -0.000000066 25 6 0.000001172 0.000000176 -0.000000238 26 6 -0.000000017 0.000000399 0.000000208 27 6 0.000000516 0.000001479 0.000000458 28 6 0.000000534 0.000001858 0.000000593 29 6 0.000000073 0.000001176 0.000000490 30 6 -0.000000428 0.000000101 0.000000145 31 6 -0.000000482 -0.000000251 0.000000006 32 1 -0.000002811 0.000002936 0.000002001 33 1 -0.000002605 0.000000819 0.000001056 34 1 0.000000489 0.000000550 0.000000103 35 1 0.000000116 -0.000001725 -0.000000759 36 1 0.000000025 -0.000003304 -0.000001372 37 1 -0.000000278 -0.000002263 -0.000000860 38 1 0.000000052 -0.000001287 -0.000000553 39 1 0.000001826 0.000001571 0.000000143 40 1 0.000001524 0.000000563 -0.000000198 41 1 0.000000864 0.000002025 0.000000596 42 1 0.000000124 0.000001507 0.000000591 43 1 -0.000000804 -0.000000460 0.000000040 44 1 -0.000001860 -0.000000903 0.000000137 45 1 -0.000001488 -0.000000573 0.000000195 46 1 0.000002274 -0.000000200 -0.000000709 47 1 0.000002286 -0.000001637 -0.000001317 48 1 0.000001949 -0.000000605 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 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 0.000000065 RMS 0.000000016 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 75 107 152 DE= -4.37D-11 DEPred=-1.86D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00244 0.00417 0.00572 0.00700 Eigenvalues --- 0.00718 0.01035 0.01151 0.01424 0.01637 Eigenvalues --- 0.01748 0.01827 0.01930 0.02096 0.02111 Eigenvalues --- 0.02151 0.02157 0.02185 0.02187 0.02202 Eigenvalues --- 0.02207 0.02214 0.02231 0.02235 0.02255 Eigenvalues --- 0.02268 0.02272 0.02280 0.02352 0.02428 Eigenvalues --- 0.02498 0.03002 0.03295 0.03838 0.04508 Eigenvalues --- 0.04828 0.04920 0.05215 0.05499 0.05564 Eigenvalues --- 0.05667 0.05874 0.06569 0.06983 0.07266 Eigenvalues --- 0.07736 0.07919 0.08813 0.09349 0.12769 Eigenvalues --- 0.14266 0.15043 0.15480 0.15953 0.15976 Eigenvalues --- 0.15984 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16017 0.16038 0.16219 0.17638 0.17842 Eigenvalues --- 0.19003 0.20200 0.21893 0.21991 0.22182 Eigenvalues --- 0.22874 0.22973 0.23273 0.23540 0.23920 Eigenvalues --- 0.24363 0.24546 0.24618 0.24885 0.25019 Eigenvalues --- 0.25086 0.25318 0.25596 0.25793 0.27500 Eigenvalues --- 0.27913 0.29378 0.30311 0.31043 0.31341 Eigenvalues --- 0.33454 0.33872 0.34271 0.34569 0.34610 Eigenvalues --- 0.34655 0.34922 0.35013 0.35392 0.35480 Eigenvalues --- 0.35500 0.35514 0.35547 0.35578 0.35620 Eigenvalues --- 0.35830 0.35986 0.36158 0.36485 0.37456 Eigenvalues --- 0.38775 0.39904 0.40395 0.42548 0.42675 Eigenvalues --- 0.43434 0.43643 0.45682 0.45861 0.46077 Eigenvalues --- 0.46774 0.46982 0.47177 0.47503 0.48082 Eigenvalues --- 0.48579 0.49808 0.50345 0.50905 0.52398 Eigenvalues --- 0.53017 0.53726 0.54480 0.56404 0.60116 Eigenvalues --- 0.64595 0.67932 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.67368266D-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= 2.23784334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23694 0.00000 0.00000 -0.00000 -0.00000 1.23694 D6 -0.88287 -0.00000 0.00000 -0.00000 -0.00000 -0.88287 D7 -2.98105 0.00000 0.00000 -0.00000 -0.00000 -2.98105 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 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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 0.000005 0.000004 NO Predicted change in Energy=-1.385313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947463 6.664918 2 9 0 -2.011507 10.803141 2.889735 3 9 0 2.350432 9.529461 -0.057390 4 8 0 1.107022 8.410680 4.442218 5 7 0 1.134172 11.170698 5.057505 6 7 0 2.182718 10.901422 5.860916 7 7 0 2.701750 12.555598 4.412707 8 7 0 -0.483065 7.355954 6.490670 9 7 0 3.712693 4.224995 12.039364 10 6 0 3.095491 11.756028 5.439318 11 6 0 1.462224 12.152980 4.199062 12 6 0 -0.086749 10.392947 5.137922 13 6 0 -0.044995 9.172813 4.182698 14 6 0 -1.330247 8.307959 4.366116 15 6 0 -1.303580 7.079378 3.446960 16 6 0 -1.463252 7.860839 5.798746 17 6 0 -2.194707 7.255933 8.035818 18 6 0 -0.876003 7.013147 7.769669 19 6 0 2.938085 4.698290 11.320498 20 6 0 0.107474 6.424448 8.696818 21 6 0 -0.142996 6.372015 10.074297 22 6 0 0.779600 5.803821 10.938402 23 6 0 1.975770 5.285769 10.427670 24 6 0 2.242412 5.340250 9.055334 25 6 0 1.310181 5.907533 8.199280 26 6 0 0.061078 9.664470 2.744107 27 6 0 1.175291 9.353173 1.965816 28 6 0 1.265838 9.842492 0.671814 29 6 0 0.286639 10.641013 0.103424 30 6 0 -0.829850 10.957615 0.870882 31 6 0 -0.920230 10.467504 2.162850 32 1 0 4.075914 11.808800 5.890959 33 1 0 0.774574 12.537123 3.457950 34 1 0 0.973774 7.975263 5.303788 35 1 0 -2.195502 8.928249 4.118767 36 1 0 -2.751224 7.051421 8.938371 37 1 0 -1.057094 6.792564 10.479343 38 1 0 0.584392 5.766360 12.004036 39 1 0 3.171407 4.937500 8.667883 40 1 0 1.505824 5.947223 7.134017 41 1 0 1.965606 8.736366 2.373617 42 1 0 0.400003 11.002640 -0.911414 43 1 0 -1.629126 11.578426 0.483681 44 1 0 -0.935015 11.038174 4.903694 45 1 0 -0.171305 10.052921 6.171594 46 1 0 -0.415650 6.478944 3.655550 47 1 0 -2.191446 6.465195 3.611192 48 1 0 -1.283122 7.386014 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828287 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660530 4.226026 4.800438 0.000000 5 N 5.455303 3.837919 5.507730 2.827899 0.000000 6 N 5.987597 5.140924 6.077561 3.061637 1.348119 7 N 7.641821 5.254078 5.409500 4.441212 2.188838 8 N 2.555509 5.214017 7.458547 2.799461 4.384254 9 N 9.343828 12.639390 13.278726 9.056827 10.180270 10 C 7.260393 5.787037 5.977166 4.017408 2.082106 11 C 6.584068 3.950089 5.078302 3.766975 1.345147 12 C 4.072503 2.987859 5.803165 2.416294 1.449831 13 C 4.022189 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882760 2.440620 3.840137 15 C 3.723265 3.831197 5.624516 2.928124 5.027464 16 C 1.734123 4.173736 7.184901 2.957838 4.272144 17 C 1.716959 6.252873 9.556528 5.014860 5.939459 18 C 2.539534 6.282291 8.832019 4.117939 5.355545 19 C 8.188716 11.525859 12.375050 8.027787 9.185382 20 C 3.984517 7.575306 9.555528 4.800609 6.068409 21 C 4.696665 8.645469 10.901271 6.118743 7.058804 22 C 6.071687 9.877476 11.715603 7.007378 7.969570 23 C 6.755366 10.156784 11.317499 6.807749 8.011202 24 C 6.293535 9.271117 10.030098 5.656632 7.155763 25 C 4.977567 7.949331 9.075962 4.519131 6.132099 26 C 5.240828 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650569 3.586591 28 C 7.575751 4.072224 1.343901 4.036242 4.584295 29 C 7.801856 3.615423 2.349607 4.946973 5.053890 30 C 6.868948 2.344342 3.607701 4.795079 4.629320 31 C 5.549088 1.353477 4.062833 3.679102 3.618574 32 H 8.065736 6.861150 6.599661 4.739239 3.123406 33 H 6.731978 3.330437 4.887430 4.255212 2.134246 34 H 4.165587 4.768276 5.749169 0.974499 3.208923 35 H 2.834426 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156018 10.634438 6.078573 6.864828 37 H 4.417730 8.637001 11.407216 6.614271 7.305205 38 H 6.771102 10.732117 12.757657 8.027869 8.818357 39 H 7.120635 9.729098 9.893962 5.846444 7.485847 40 H 4.918531 7.346121 8.078497 3.670620 5.633357 41 H 6.582505 4.511692 2.585901 2.263259 3.717594 42 H 8.834314 4.505986 2.589167 5.989950 6.016249 43 H 7.291842 2.556634 4.508647 5.761175 5.359284 44 H 4.094798 2.295671 6.138626 3.359553 2.079124 45 H 3.531320 3.836636 6.740430 2.705886 2.048142 46 H 4.207391 4.672463 5.544618 2.582438 5.136145 47 H 3.481056 4.401211 6.593699 3.918598 5.940818 48 H 4.619230 3.528220 4.881586 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480327 6.441838 0.000000 9 N 9.224355 11.339614 7.628584 0.000000 10 C 1.319565 1.359512 5.768194 10.032846 0.000000 11 C 2.201651 1.320671 5.661013 11.374880 2.088868 12 C 2.435517 3.602599 3.348182 10.005463 3.474979 13 C 3.281343 4.363570 2.969784 10.016403 4.256142 14 C 4.615344 5.856758 2.477450 10.048909 5.712102 15 C 5.708720 6.853052 3.164476 10.350841 6.722528 16 C 4.747853 6.427216 1.301705 8.885667 6.006982 17 C 6.097675 8.073950 2.308074 7.753215 7.414774 18 C 5.302621 7.401910 1.381215 6.860045 6.610463 19 C 8.297979 10.464737 6.488041 1.157927 9.188293 20 C 5.691421 7.916746 2.466481 5.385890 6.925699 21 C 6.608862 8.853410 3.731777 4.830893 7.807588 22 C 7.330426 9.584668 4.877065 3.508253 8.428052 23 C 7.241107 9.463469 5.082471 2.596093 8.246314 24 C 6.413618 8.592218 4.250739 3.508555 7.413873 25 C 5.582848 7.776334 2.869321 4.832105 6.708921 26 C 3.968110 4.256288 4.434193 11.372070 4.565790 27 C 4.310893 4.309627 5.216640 11.585033 4.639623 28 C 5.374829 4.839119 6.565106 12.913735 5.453288 29 C 6.067260 5.297954 7.223640 13.977475 6.132265 30 C 5.829165 5.250740 6.683879 13.809339 6.075885 31 C 4.846882 4.747708 5.348167 12.568947 5.340558 32 H 2.099626 2.152036 6.400920 9.769796 1.080737 33 H 3.229959 2.150793 6.133805 12.303035 3.150014 34 H 3.214707 4.975881 1.978538 8.181330 4.337538 35 H 5.108552 6.101404 3.321216 10.943638 6.142866 36 H 6.974024 8.972877 3.350899 7.706300 8.280144 37 H 6.979180 9.173088 4.068960 5.637104 8.202548 38 H 8.164645 10.402174 5.836393 3.487595 9.234569 39 H 6.665204 8.738565 4.893295 3.488200 7.544649 40 H 5.159754 7.246129 2.520734 5.647899 6.256298 41 H 4.110458 4.391621 4.985142 10.808859 4.448991 42 H 7.003769 6.004664 8.298734 14.987763 6.940104 43 H 6.625945 5.928625 7.431464 14.701762 6.849226 44 H 3.264235 3.971109 4.035033 10.905887 4.128824 45 H 2.521487 4.196608 2.733612 9.136788 3.756163 46 H 5.583321 6.871477 2.968433 9.613108 6.584646 47 H 6.623797 7.853585 3.464594 10.531450 7.699784 48 H 6.029633 6.830789 4.169472 11.308886 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216295 4.762578 4.810637 3.914175 4.677916 18 C 6.680900 4.355693 4.268617 3.669747 4.344309 19 C 10.414673 8.933251 8.936907 8.922544 9.254939 20 C 7.408187 5.334084 5.287158 4.936561 5.475493 21 C 8.397301 6.367013 6.524187 6.143351 6.765272 22 C 9.284207 7.446893 7.594051 7.342827 7.879619 23 C 9.285359 7.636668 7.628387 7.536964 7.918427 24 C 8.402699 6.804472 6.607824 6.599996 6.859481 25 C 7.418253 5.607341 5.350840 5.237084 5.548830 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592860 3.568772 2.536965 3.623759 3.675423 28 C 4.221185 4.698788 3.806975 4.768891 4.683817 29 C 4.521316 5.054417 4.348111 5.121329 5.137439 30 C 4.214176 4.367914 3.843129 4.414491 4.679885 31 C 3.558522 3.090519 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537730 4.810495 5.840019 34 H 4.348830 2.645263 1.931025 2.509667 3.071932 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138802 5.719147 5.868595 4.950109 5.679089 37 H 8.632667 6.514223 6.807178 6.304172 7.042544 38 H 10.123098 8.306579 8.554144 8.274261 8.860700 39 H 8.657645 7.268982 6.957011 7.080260 7.202165 40 H 6.864931 5.126904 4.638939 4.612770 4.771679 41 H 3.906264 3.820707 2.739666 3.875078 3.819064 42 H 5.344957 6.099436 5.431047 6.173119 6.106522 43 H 4.867300 5.044428 4.688195 5.085134 5.397077 44 H 2.736065 1.091209 2.188959 2.810564 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001375 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788080 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861021 6.236331 5.758811 10.319621 6.777512 27 C 4.886750 7.252602 6.585456 10.596483 7.417820 28 C 6.136800 8.537811 7.935504 11.943772 8.799178 29 C 6.574814 8.974337 8.560634 12.967994 9.573816 30 C 5.854490 8.179339 7.946962 12.750331 9.092494 31 C 4.506586 6.813974 6.585663 11.490559 7.752111 32 H 6.802740 8.040504 7.144881 9.018532 7.253455 33 H 5.688130 7.593713 7.199280 11.311399 8.078091 34 H 2.489413 4.245079 3.229227 7.127262 3.829903 35 H 2.120821 4.259100 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027394 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337317 9.863997 6.984303 42 H 7.639953 10.041081 9.638747 13.993082 10.647232 43 H 6.488288 8.720012 8.631025 13.624694 9.850629 44 H 3.342994 5.069751 4.941471 9.816843 6.063088 45 H 2.571647 3.923345 3.505806 8.053049 4.429480 46 H 2.756881 4.791190 4.174119 8.553928 5.068631 47 H 2.695085 4.494730 4.395859 9.426953 5.581245 48 H 3.437676 5.711744 5.399179 10.229338 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038257 9.086658 9.048548 7.955417 6.740456 27 C 8.739144 9.657214 9.422713 8.216055 7.123673 28 C 10.121053 11.043103 10.790944 9.565943 8.494034 29 C 10.854826 11.875951 11.752526 10.585831 9.433789 30 C 10.305451 11.423961 11.461830 10.391286 9.153605 31 C 8.942489 10.082147 10.175680 9.154090 7.887114 32 H 8.053456 8.508946 8.218412 7.430824 6.913941 33 H 9.089914 10.064520 10.129265 9.234729 8.168143 34 H 5.155127 6.041667 5.872950 4.756766 3.573871 35 H 6.798194 8.069740 8.394608 7.545760 6.169694 36 H 2.924853 4.245391 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130278 8.762106 7.500370 6.509241 42 H 11.934127 12.945654 12.796113 11.610047 10.478230 43 H 11.013411 12.183974 12.307548 11.286136 10.016438 44 H 7.009669 8.170438 8.489826 7.732948 6.498097 45 H 5.364789 6.456124 6.741652 6.029200 4.846706 46 H 6.425424 7.411097 7.280397 6.125323 4.893924 47 H 6.780601 7.934264 8.075960 7.110786 5.798529 48 H 7.825695 8.926543 8.915961 7.805391 6.523560 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533509 5.463558 6.245188 7.015546 7.070517 33 H 3.044796 3.539008 3.907036 3.884090 3.429569 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287385 8.326590 9.605354 10.008500 9.167028 37 H 8.326585 9.166265 10.530228 11.147909 10.474818 38 H 10.060586 10.676154 12.062275 12.863727 12.365125 39 H 8.192039 8.270450 9.572213 10.686529 10.632265 40 H 5.930980 6.198391 7.549224 8.540920 8.353817 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471190 5.688342 6.113776 5.417536 46 H 3.347473 3.694251 4.800369 5.516669 5.290031 47 H 4.007626 4.731025 5.656756 5.990225 5.435538 48 H 2.667861 3.178202 3.938771 4.281106 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376467 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966291 4.925177 0.000000 35 H 2.796647 7.125229 4.720381 3.515220 0.000000 36 H 7.805758 8.861670 8.518169 5.285763 5.201913 37 H 9.093293 8.518431 9.254995 5.684151 6.805443 38 H 11.009704 9.277474 10.904815 7.065705 8.938838 39 H 9.467729 7.466205 9.520634 5.037333 8.088526 40 H 7.143611 6.519865 7.581225 2.783121 5.628327 41 H 3.371841 5.124934 4.127964 3.185735 4.516324 42 H 3.388286 7.773962 4.646104 6.937072 6.028472 43 H 2.134547 7.863791 3.942480 6.556776 4.534101 44 H 2.799663 5.165071 2.694387 3.631112 2.580061 45 H 4.099121 4.604425 3.798659 2.526055 3.094569 46 H 4.288516 7.319739 6.177153 2.624150 3.062930 47 H 4.442090 8.545833 6.759369 3.894074 2.514814 48 H 3.111742 7.776603 5.647111 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866672 10.172200 7.450041 5.536436 42 H 11.070711 12.230994 13.937772 11.671741 9.566036 43 H 9.655810 11.097070 13.091920 11.581372 9.260958 44 H 5.955790 7.009134 8.973042 8.261358 6.070405 45 H 4.829083 5.474601 7.277573 6.600964 4.538257 46 H 5.804380 6.861047 8.438310 6.353464 4.009305 47 H 5.388493 6.968890 8.867553 7.527561 5.133070 48 H 6.710695 8.105470 9.918250 8.070910 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966491 4.506682 0.000000 45 H 4.552398 7.169195 6.066693 1.778073 0.000000 46 H 3.522738 6.479682 6.126826 4.755437 4.377613 47 H 4.896007 6.910715 6.020188 4.915416 4.848547 48 H 3.518283 5.183660 4.622086 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928071665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000011 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 -0.000000004 -0.000002878 -0.000001211 2 9 -0.000000968 -0.000001331 -0.000000265 3 9 0.000001061 0.000002900 0.000000905 4 8 0.000000471 0.000000848 0.000000231 5 7 -0.000001910 0.000000751 0.000000893 6 7 -0.000002165 0.000001433 0.000001133 7 7 -0.000002839 0.000002184 0.000001708 8 7 0.000000546 -0.000001038 -0.000000435 9 7 0.000001295 0.000001228 0.000000165 10 6 -0.000002629 0.000002262 0.000001701 11 6 -0.000002627 0.000001094 0.000001220 12 6 -0.000001370 -0.000000227 0.000000269 13 6 -0.000000104 -0.000000016 0.000000005 14 6 0.000000502 -0.000001144 -0.000000679 15 6 0.000001841 -0.000000843 -0.000000872 16 6 0.000000503 -0.000001565 -0.000000743 17 6 0.000000243 -0.000002609 -0.000001126 18 6 0.000000521 -0.000001506 -0.000000817 19 6 0.000001151 0.000000771 0.000000007 20 6 0.000000599 -0.000000907 -0.000000606 21 6 0.000000195 -0.000001448 -0.000000702 22 6 0.000000328 -0.000000889 -0.000000449 23 6 0.000000974 0.000000193 -0.000000213 24 6 0.000001400 0.000000724 -0.000000090 25 6 0.000001145 0.000000219 -0.000000252 26 6 -0.000000061 0.000000389 0.000000188 27 6 0.000000547 0.000001474 0.000000449 28 6 0.000000501 0.000001866 0.000000626 29 6 0.000000085 0.000001182 0.000000463 30 6 -0.000000419 0.000000092 0.000000161 31 6 -0.000000523 -0.000000240 0.000000016 32 1 -0.000002806 0.000002954 0.000002013 33 1 -0.000002587 0.000000826 0.000001042 34 1 0.000000489 0.000000544 0.000000103 35 1 0.000000112 -0.000001728 -0.000000752 36 1 0.000000015 -0.000003263 -0.000001371 37 1 -0.000000274 -0.000002297 -0.000000851 38 1 0.000000038 -0.000001301 -0.000000536 39 1 0.000001841 0.000001576 0.000000132 40 1 0.000001548 0.000000573 -0.000000179 41 1 0.000000865 0.000002030 0.000000596 42 1 0.000000120 0.000001509 0.000000595 43 1 -0.000000808 -0.000000466 0.000000041 44 1 -0.000001885 -0.000000905 0.000000139 45 1 -0.000001482 -0.000000584 0.000000180 46 1 0.000002281 -0.000000203 -0.000000711 47 1 0.000002294 -0.000001625 -0.000001314 48 1 0.000001949 -0.000000613 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 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 0.000000132 RMS 0.000000032 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 75 107 153 DE= -5.32D-11 DEPred=-1.39D-12 R= 3.84D+01 Trust test= 3.84D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00190 0.00236 0.00421 0.00574 0.00708 Eigenvalues --- 0.00745 0.01030 0.01154 0.01417 0.01637 Eigenvalues --- 0.01759 0.01828 0.01930 0.02096 0.02109 Eigenvalues --- 0.02151 0.02158 0.02186 0.02189 0.02203 Eigenvalues --- 0.02206 0.02214 0.02233 0.02236 0.02255 Eigenvalues --- 0.02268 0.02272 0.02280 0.02357 0.02431 Eigenvalues --- 0.02498 0.03011 0.03345 0.03818 0.04504 Eigenvalues --- 0.04835 0.04923 0.05181 0.05548 0.05572 Eigenvalues --- 0.05671 0.05876 0.06570 0.06976 0.07216 Eigenvalues --- 0.07820 0.08255 0.08811 0.09385 0.12831 Eigenvalues --- 0.14247 0.15039 0.15483 0.15953 0.15976 Eigenvalues --- 0.15987 0.15997 0.16000 0.16004 0.16010 Eigenvalues --- 0.16017 0.16040 0.16218 0.17706 0.17841 Eigenvalues --- 0.19124 0.20176 0.21892 0.21998 0.22106 Eigenvalues --- 0.22882 0.22971 0.23239 0.23475 0.23919 Eigenvalues --- 0.24371 0.24549 0.24618 0.24902 0.25024 Eigenvalues --- 0.25112 0.25331 0.25590 0.25797 0.27477 Eigenvalues --- 0.27846 0.29374 0.30335 0.30959 0.31356 Eigenvalues --- 0.33466 0.33845 0.34251 0.34568 0.34611 Eigenvalues --- 0.34658 0.34889 0.34998 0.35391 0.35483 Eigenvalues --- 0.35503 0.35511 0.35546 0.35581 0.35637 Eigenvalues --- 0.35831 0.35982 0.36158 0.36403 0.37516 Eigenvalues --- 0.38853 0.39981 0.40450 0.42550 0.42679 Eigenvalues --- 0.43513 0.43597 0.45677 0.45861 0.46070 Eigenvalues --- 0.46887 0.46962 0.47153 0.47506 0.48081 Eigenvalues --- 0.48712 0.49854 0.50410 0.51096 0.52392 Eigenvalues --- 0.52971 0.53726 0.54628 0.56421 0.60113 Eigenvalues --- 0.64584 0.67893 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.25776727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89800513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -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 0.000142 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.211049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947516 6.664937 2 9 0 -2.011510 10.803129 2.889725 3 9 0 2.350444 9.529466 -0.057383 4 8 0 1.107026 8.410686 4.442222 5 7 0 1.134160 11.170707 5.057501 6 7 0 2.182703 10.901444 5.860919 7 7 0 2.701733 12.555611 4.412700 8 7 0 -0.483066 7.355942 6.490668 9 7 0 3.712685 4.224959 12.039353 10 6 0 3.095473 11.756052 5.439319 11 6 0 1.462210 12.152984 4.199051 12 6 0 -0.086756 10.392949 5.137918 13 6 0 -0.044995 9.172812 4.182697 14 6 0 -1.330244 8.307953 4.366116 15 6 0 -1.303569 7.079368 3.446967 16 6 0 -1.463249 7.860843 5.798749 17 6 0 -2.194694 7.255982 8.035836 18 6 0 -0.875998 7.013159 7.769675 19 6 0 2.938079 4.698259 11.320488 20 6 0 0.107475 6.424447 8.696820 21 6 0 -0.142994 6.372007 10.074298 22 6 0 0.779600 5.803804 10.938400 23 6 0 1.975767 5.285747 10.427665 24 6 0 2.242407 5.340234 9.055328 25 6 0 1.310179 5.907527 8.199278 26 6 0 0.061079 9.664466 2.744105 27 6 0 1.175296 9.353172 1.965818 28 6 0 1.265846 9.842492 0.671816 29 6 0 0.286646 10.641010 0.103422 30 6 0 -0.829848 10.957607 0.870877 31 6 0 -0.920230 10.467495 2.162844 32 1 0 4.075893 11.808834 5.890964 33 1 0 0.774562 12.537118 3.457933 34 1 0 0.973774 7.975262 5.303789 35 1 0 -2.195501 8.928239 4.118762 36 1 0 -2.751206 7.051496 8.938397 37 1 0 -1.057089 6.792558 10.479349 38 1 0 0.584393 5.766340 12.004034 39 1 0 3.171399 4.937480 8.667873 40 1 0 1.505822 5.947221 7.134015 41 1 0 1.965612 8.736369 2.373622 42 1 0 0.400012 11.002637 -0.911415 43 1 0 -1.629124 11.578416 0.483673 44 1 0 -0.935028 11.038169 4.903689 45 1 0 -0.171310 10.052924 6.171590 46 1 0 -0.415636 6.478939 3.655562 47 1 0 -2.191432 6.465181 3.611201 48 1 0 -1.283110 7.385998 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828268 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455263 3.837917 5.507727 2.827900 0.000000 6 N 5.987558 5.140922 6.077563 3.061643 1.348119 7 N 7.641781 5.254075 5.409492 4.441212 2.188838 8 N 2.555509 5.214022 7.458549 2.799465 4.384269 9 N 9.343830 12.639400 13.278724 9.056830 10.180298 10 C 7.260353 5.787035 5.977164 4.017412 2.082106 11 C 6.584029 3.950085 5.078291 3.766972 1.345147 12 C 4.072464 2.987858 5.803163 2.416293 1.449831 13 C 4.022174 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882763 2.440620 3.840137 15 C 3.723287 3.831201 5.624523 2.928123 5.027464 16 C 1.734123 4.173734 7.184903 2.957837 4.272139 17 C 1.716959 6.252861 9.556527 5.014853 5.939429 18 C 2.539534 6.282290 8.832019 4.117937 5.355542 19 C 8.188717 11.525868 12.375048 8.027790 9.185408 20 C 3.984518 7.575309 9.555528 4.800609 6.068419 21 C 4.696665 8.645478 10.901273 6.118745 7.058817 22 C 6.071687 9.877485 11.715603 7.007380 7.969588 23 C 6.755368 10.156791 11.317498 6.807751 8.011224 24 C 6.293537 9.271121 10.030096 5.656634 7.155784 25 C 4.977569 7.949333 9.075960 4.519132 6.132113 26 C 5.240817 2.369259 3.620463 2.355752 2.961767 27 C 6.417433 3.621010 2.346358 2.650570 3.586590 28 C 7.575747 4.072224 1.343901 4.036242 4.584291 29 C 7.801850 3.615424 2.349607 4.946974 5.053885 30 C 6.868938 2.344342 3.607701 4.795080 4.629315 31 C 5.549075 1.353477 4.062834 3.679102 3.618572 32 H 8.065696 6.861148 6.599662 4.739244 3.123406 33 H 6.731941 3.330432 4.887414 4.255208 2.134246 34 H 4.165577 4.768276 5.749168 0.974499 3.208932 35 H 2.834421 2.249355 6.202200 3.358447 4.122685 36 H 2.452825 7.156000 10.634436 6.078564 6.864789 37 H 4.417730 8.637013 11.407220 6.614275 7.305217 38 H 6.771101 10.732129 12.757658 8.027872 8.818376 39 H 7.120637 9.729100 9.893958 5.846446 7.485870 40 H 4.918535 7.346119 8.078495 3.670620 5.633369 41 H 6.582501 4.511691 2.585901 2.263260 3.717596 42 H 8.834310 4.505986 2.589167 5.989950 6.016242 43 H 7.291831 2.556634 4.508647 5.761175 5.359279 44 H 4.094751 2.295672 6.138628 3.359554 2.079125 45 H 3.531277 3.836637 6.740427 2.705883 2.048142 46 H 4.207415 4.672466 5.544626 2.582437 5.136145 47 H 3.481093 4.401215 6.593708 3.918598 5.940818 48 H 4.619249 3.528225 4.881595 3.307315 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480344 6.441851 0.000000 9 N 9.224388 11.339648 7.628583 0.000000 10 C 1.319565 1.359512 5.768210 10.032884 0.000000 11 C 2.201651 1.320671 5.661026 11.374909 2.088868 12 C 2.435517 3.602599 3.348194 10.005482 3.474979 13 C 3.281346 4.363570 2.969790 10.016409 4.256145 14 C 4.615346 5.856757 2.477450 10.048907 5.712103 15 C 5.708723 6.853052 3.164464 10.350823 6.722530 16 C 4.747850 6.427212 1.301705 8.885667 6.006978 17 C 6.097643 8.073920 2.308074 7.753217 7.414742 18 C 5.302618 7.401906 1.381215 6.860045 6.610460 19 C 8.298011 10.464768 6.488041 1.157927 9.188327 20 C 5.691432 7.916756 2.466481 5.385890 6.925710 21 C 6.608875 8.853424 3.731780 4.830892 7.807602 22 C 7.330446 9.584689 4.877067 3.508253 8.428074 23 C 7.241135 9.463495 5.082470 2.596092 8.246343 24 C 6.413647 8.592243 4.250736 3.508556 7.413903 25 C 5.582869 7.776350 2.869317 4.832106 6.708942 26 C 3.968114 4.256287 4.434198 11.372075 4.565792 27 C 4.310897 4.309624 5.216643 11.585035 4.639625 28 C 5.374830 4.839112 6.565109 12.913736 5.453286 29 C 6.067259 5.297945 7.223644 13.977478 6.132261 30 C 5.829163 5.250732 6.683884 13.809345 6.075880 31 C 4.846882 4.747704 5.348172 12.568954 5.340556 32 H 2.099626 2.152036 6.400937 9.769839 1.080737 33 H 3.229959 2.150793 6.133815 12.303062 3.150014 34 H 3.214723 4.975890 1.978540 8.181334 4.337551 35 H 5.108553 6.101403 3.321218 10.943640 6.142866 36 H 6.973982 8.972835 3.350899 7.706304 8.280100 37 H 6.979189 9.173099 4.068965 5.637103 8.202558 38 H 8.164665 10.402197 5.836395 3.487595 9.234591 39 H 6.665237 8.738593 4.893291 3.488202 7.544684 40 H 5.159774 7.246143 2.520727 5.647899 6.256317 41 H 4.110465 4.391620 4.985144 10.808859 4.448997 42 H 7.003766 6.004652 8.298738 14.987765 6.940098 43 H 6.625941 5.928616 7.431469 14.701769 6.849219 44 H 3.264234 3.971111 4.035042 10.905905 4.128825 45 H 2.521483 4.196607 2.733626 9.136807 3.756160 46 H 5.583325 6.871477 2.968418 9.613085 6.584649 47 H 6.623799 7.853585 3.464579 10.531426 7.699786 48 H 6.029638 6.830790 4.169462 11.308869 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754994 2.547380 1.559964 0.000000 15 C 5.827242 3.914047 2.551042 1.534591 0.000000 16 C 5.435054 2.956854 2.518796 1.506663 2.483361 17 C 7.216266 4.762551 4.810626 3.914174 4.677928 18 C 6.680896 4.355689 4.268616 3.669747 4.344307 19 C 10.414700 8.933269 8.936913 8.922542 9.254922 20 C 7.408195 5.334090 5.287160 4.936560 5.475484 21 C 8.397315 6.367024 6.524192 6.143354 6.765265 22 C 9.284227 7.446907 7.594057 7.342828 7.879608 23 C 9.285381 7.636683 7.628393 7.536963 7.918412 24 C 8.402719 6.804486 6.607828 6.599992 6.859463 25 C 7.418266 5.607349 5.350842 5.237080 5.548815 26 C 3.205114 2.506567 1.523982 2.531171 3.006495 27 C 3.592854 3.568771 2.536965 3.623761 3.675427 28 C 4.221175 4.698787 3.806975 4.768893 4.683824 29 C 4.521304 5.054414 4.348111 5.121332 5.137448 30 C 4.214166 4.367912 3.843128 4.414494 4.679892 31 C 3.558515 3.090518 2.553830 3.112257 3.643533 32 H 3.132467 4.460881 5.181554 6.618734 7.568328 33 H 1.081515 2.856865 3.537726 4.810492 5.840016 34 H 4.348836 2.645269 1.931026 2.509663 3.071922 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138763 5.719113 5.868582 4.950109 5.679105 37 H 8.632680 6.514234 6.807185 6.304177 7.042543 38 H 10.123120 8.306595 8.554151 8.274263 8.860691 39 H 8.657667 7.268996 6.957014 7.080254 7.202144 40 H 6.864941 5.126910 4.638939 4.612764 4.771662 41 H 3.906260 3.820707 2.739666 3.875079 3.819066 42 H 5.344944 6.099433 5.431046 6.173123 6.106532 43 H 4.867290 5.044425 4.688195 5.085137 5.397086 44 H 2.736069 1.091209 2.188960 2.810562 4.234380 45 H 3.312031 1.091442 2.178589 2.765463 4.188988 46 H 6.001372 4.198215 2.769873 2.164876 1.091994 47 H 6.785703 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239790 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195711 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765107 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722142 1.400446 26 C 3.861021 6.236323 5.758810 10.319626 6.777513 27 C 4.886750 7.252597 6.585456 10.596484 7.417821 28 C 6.136801 8.537808 7.935504 11.943773 8.799178 29 C 6.574816 8.974333 8.560635 12.967997 9.573818 30 C 5.854491 8.179332 7.946963 12.750336 9.092497 31 C 4.506585 6.813965 6.585663 11.490565 7.752113 32 H 6.802736 8.040472 7.144878 9.018571 7.253467 33 H 5.688125 7.593687 7.199277 11.311423 8.078099 34 H 2.489409 4.245072 3.229225 7.127266 3.829904 35 H 2.120821 4.259097 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601518 2.936598 37 H 4.818113 2.734897 2.724664 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673551 3.405616 39 H 6.185296 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027400 2.685768 4.597589 2.150692 41 H 4.924949 7.180554 6.337317 9.863997 6.984303 42 H 7.639955 10.041077 9.638748 13.993085 10.647234 43 H 6.488289 8.720004 8.631025 13.624701 9.850632 44 H 3.342985 5.069718 4.941464 9.816859 6.063092 45 H 2.571640 3.923313 3.505800 8.053067 4.429487 46 H 2.756882 4.791204 4.174116 8.553907 5.068619 47 H 2.695087 4.494750 4.395856 9.426930 5.581233 48 H 3.437677 5.711754 5.399177 10.229321 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086664 9.048552 7.955419 6.740457 27 C 8.739147 9.657217 9.422715 8.216055 7.123672 28 C 10.121056 11.043106 10.790945 9.565943 8.494033 29 C 10.854830 11.875955 11.752529 10.585832 9.433788 30 C 10.305458 11.423968 11.461835 10.391288 9.153605 31 C 8.942496 10.082154 10.175686 9.154093 7.887115 32 H 8.053470 8.508968 8.218445 7.430858 6.913965 33 H 9.089928 10.064539 10.129286 9.234746 8.168153 34 H 5.155129 6.041671 5.872954 4.756769 3.573872 35 H 6.798199 8.069745 8.394609 7.545759 6.169692 36 H 2.924850 4.245390 5.261184 5.279986 4.283667 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326874 9.130279 8.762105 7.500369 6.509240 42 H 11.934131 12.945659 12.796115 11.610047 10.478229 43 H 11.013418 12.183982 12.307554 11.286139 10.016439 44 H 7.009678 8.170451 8.489840 7.732959 6.498103 45 H 5.364800 6.456139 6.741668 6.029214 4.846715 46 H 6.425414 7.411082 7.280377 6.125301 4.893905 47 H 6.780591 7.934249 8.075939 7.110763 5.798509 48 H 7.825690 8.926533 8.915947 7.805374 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381547 2.718956 2.393298 1.384759 32 H 5.533513 5.463563 6.245188 7.015543 7.070513 33 H 3.044788 3.538997 3.907021 3.884073 3.429554 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742967 4.022189 4.969730 5.021712 4.065969 36 H 7.287374 8.326584 9.605349 10.008493 9.167018 37 H 8.326593 9.166270 10.530234 11.147917 10.474827 38 H 10.060593 10.676157 12.062279 12.863733 12.365133 39 H 8.192040 8.270449 9.572210 10.686528 10.632265 40 H 5.930978 6.198389 7.549221 8.540918 8.353815 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917544 4.969183 4.034988 45 H 3.457247 4.471188 5.688340 6.113773 5.417535 46 H 3.347476 3.694255 4.800376 5.516677 5.290039 47 H 4.007628 4.731029 5.656764 5.990236 5.435548 48 H 2.667865 3.178207 3.938780 4.281117 3.911057 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972022 4.165193 0.000000 34 H 4.434412 4.966306 4.925180 0.000000 35 H 2.796648 7.125230 4.720379 3.515217 0.000000 36 H 7.805745 8.861625 8.518133 5.285754 5.201909 37 H 9.093303 8.518439 9.255009 5.684155 6.805452 38 H 11.009713 9.277496 10.904836 7.065709 8.938844 39 H 9.467730 7.466247 9.520652 5.037335 8.088522 40 H 7.143610 6.519889 7.581231 2.783120 5.628322 41 H 3.371841 5.124942 4.127956 3.185734 4.516324 42 H 3.388286 7.773958 4.646086 6.937071 6.028474 43 H 2.134547 7.863785 3.942466 6.556776 4.534104 44 H 2.799665 5.165071 2.694393 3.631116 2.580060 45 H 4.099122 4.604422 3.798661 2.526059 3.094570 46 H 4.288520 7.319743 6.177148 2.624137 3.062930 47 H 4.442095 8.545836 6.759366 3.894063 2.514814 48 H 3.111749 7.776609 5.647108 3.725554 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709137 2.464194 0.000000 39 H 6.294402 4.960129 4.302277 0.000000 40 H 4.753683 4.298182 4.959721 2.479203 0.000000 41 H 8.257326 8.866675 10.172201 7.450039 5.536433 42 H 11.070705 12.231002 13.937777 11.671739 9.566034 43 H 9.655798 11.097081 13.091930 11.581373 9.260956 44 H 5.955748 7.009143 8.973055 8.261370 6.070408 45 H 4.829043 5.474612 7.277589 6.600978 4.538263 46 H 5.804400 6.861041 8.438296 6.353439 4.009284 47 H 5.388519 6.968886 8.867538 7.527534 5.133049 48 H 6.710709 8.105469 9.918241 8.070889 5.680717 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966492 4.506682 0.000000 45 H 4.552396 7.169193 6.066692 1.778073 0.000000 46 H 3.522740 6.479692 6.126834 4.755436 4.377609 47 H 4.896009 6.910727 6.020198 4.915414 4.848545 48 H 3.518285 5.183673 4.622097 4.442299 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930903192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000035 0.000008 -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 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3125 1518. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000334 -0.000003194 -0.000001348 2 9 -0.000001020 -0.000001298 -0.000000250 3 9 0.000000994 0.000002882 0.000000892 4 8 0.000000250 0.000000871 0.000000234 5 7 -0.000002123 0.000000666 0.000000777 6 7 -0.000001856 0.000001277 0.000001153 7 7 -0.000003027 0.000001948 0.000001637 8 7 0.000000700 -0.000000575 -0.000000793 9 7 0.000001246 0.000001262 0.000000086 10 6 -0.000002658 0.000002375 0.000001679 11 6 -0.000002364 0.000001617 0.000001294 12 6 -0.000001548 -0.000000442 0.000000351 13 6 0.000000003 0.000000079 -0.000000027 14 6 0.000000582 -0.000001121 -0.000000440 15 6 0.000001963 -0.000000903 -0.000000846 16 6 0.000000205 -0.000001381 -0.000000865 17 6 -0.000000094 -0.000002699 -0.000001119 18 6 0.000000293 -0.000001529 -0.000000646 19 6 0.000001115 0.000000809 0.000000029 20 6 0.000000689 -0.000000990 -0.000000357 21 6 0.000000227 -0.000001427 -0.000000572 22 6 0.000000622 -0.000001002 -0.000000563 23 6 0.000000833 0.000000255 -0.000000157 24 6 0.000001381 0.000000733 0.000000048 25 6 0.000001285 0.000000061 -0.000000288 26 6 0.000000027 0.000000456 0.000000189 27 6 0.000000404 0.000001525 0.000000472 28 6 0.000000582 0.000001799 0.000000640 29 6 0.000000047 0.000001187 0.000000482 30 6 -0.000000463 0.000000113 0.000000133 31 6 -0.000000325 -0.000000359 0.000000113 32 1 -0.000002843 0.000002906 0.000001975 33 1 -0.000002593 0.000000744 0.000001107 34 1 0.000000549 0.000000585 0.000000087 35 1 0.000000144 -0.000001778 -0.000000765 36 1 0.000000092 -0.000003391 -0.000001354 37 1 -0.000000323 -0.000002221 -0.000000914 38 1 0.000000058 -0.000001298 -0.000000608 39 1 0.000001800 0.000001600 0.000000156 40 1 0.000001472 0.000000602 -0.000000266 41 1 0.000000867 0.000002028 0.000000588 42 1 0.000000129 0.000001505 0.000000569 43 1 -0.000000808 -0.000000442 0.000000026 44 1 -0.000001755 -0.000000869 0.000000094 45 1 -0.000001480 -0.000000518 0.000000203 46 1 0.000002185 -0.000000182 -0.000000751 47 1 0.000002247 -0.000001661 -0.000001323 48 1 0.000001953 -0.000000603 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 RMS 0.000001255 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 0.000000091 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 75 107 154 DE= 3.96D-11 DEPred=-1.21D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00230 0.00278 0.00432 0.00555 0.00699 Eigenvalues --- 0.00728 0.01040 0.01139 0.01463 0.01635 Eigenvalues --- 0.01751 0.01829 0.01935 0.02097 0.02114 Eigenvalues --- 0.02150 0.02157 0.02181 0.02188 0.02202 Eigenvalues --- 0.02207 0.02215 0.02231 0.02235 0.02255 Eigenvalues --- 0.02269 0.02272 0.02283 0.02357 0.02422 Eigenvalues --- 0.02499 0.03009 0.03303 0.03844 0.04502 Eigenvalues --- 0.04834 0.04934 0.05204 0.05534 0.05563 Eigenvalues --- 0.05665 0.05890 0.06573 0.06995 0.07190 Eigenvalues --- 0.07583 0.07848 0.08817 0.09304 0.12756 Eigenvalues --- 0.14232 0.15076 0.15397 0.15955 0.15977 Eigenvalues --- 0.15981 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16019 0.16034 0.16215 0.17704 0.17856 Eigenvalues --- 0.18863 0.20114 0.21910 0.21992 0.22200 Eigenvalues --- 0.22872 0.22975 0.23313 0.23628 0.23925 Eigenvalues --- 0.24388 0.24505 0.24589 0.24884 0.25023 Eigenvalues --- 0.25093 0.25326 0.25610 0.25792 0.27312 Eigenvalues --- 0.27949 0.29383 0.30213 0.31017 0.31378 Eigenvalues --- 0.33446 0.33698 0.34251 0.34569 0.34611 Eigenvalues --- 0.34631 0.34920 0.34998 0.35395 0.35460 Eigenvalues --- 0.35490 0.35515 0.35549 0.35570 0.35614 Eigenvalues --- 0.35829 0.35987 0.36156 0.36262 0.37464 Eigenvalues --- 0.38740 0.39773 0.40429 0.42551 0.42676 Eigenvalues --- 0.43474 0.43714 0.45669 0.45861 0.46126 Eigenvalues --- 0.46658 0.46979 0.47256 0.47469 0.48073 Eigenvalues --- 0.48526 0.49433 0.50222 0.50645 0.52433 Eigenvalues --- 0.52995 0.53723 0.54582 0.56463 0.60124 Eigenvalues --- 0.64563 0.67945 1.30052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.49842070D-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= 2.30298711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04230 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2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10938 0.00000 0.00000 0.00001 0.00001 3.10939 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000231 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.932781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.947431 6.664907 2 9 0 -2.011504 10.803149 2.889738 3 9 0 2.350424 9.529452 -0.057393 4 8 0 1.107020 8.410678 4.442216 5 7 0 1.134180 11.170692 5.057509 6 7 0 2.182726 10.901409 5.860917 7 7 0 2.701765 12.555586 4.412713 8 7 0 -0.483065 7.355963 6.490672 9 7 0 3.712699 4.225017 12.039368 10 6 0 3.095504 11.756011 5.439320 11 6 0 1.462235 12.152976 4.199069 12 6 0 -0.086744 10.392948 5.137924 13 6 0 -0.044995 9.172814 4.182699 14 6 0 -1.330250 8.307964 4.366117 15 6 0 -1.303590 7.079386 3.446957 16 6 0 -1.463256 7.860838 5.798745 17 6 0 -2.194716 7.255903 8.035808 18 6 0 -0.876006 7.013140 7.769665 19 6 0 2.938089 4.698308 11.320502 20 6 0 0.107474 6.424450 8.696817 21 6 0 -0.143001 6.372012 10.074295 22 6 0 0.779597 5.803824 10.938402 23 6 0 1.975773 5.285782 10.427673 24 6 0 2.242419 5.340269 9.055337 25 6 0 1.310187 5.907546 8.199282 26 6 0 0.061078 9.664473 2.744109 27 6 0 1.175287 9.353171 1.965815 28 6 0 1.265833 9.842488 0.671812 29 6 0 0.286635 10.641012 0.103423 30 6 0 -0.829851 10.957618 0.870884 31 6 0 -0.920230 10.467509 2.162852 32 1 0 4.075927 11.808776 5.890959 33 1 0 0.774586 12.537126 3.457960 34 1 0 0.973773 7.975265 5.303789 35 1 0 -2.195504 8.928259 4.118772 36 1 0 -2.751235 7.051373 8.938356 37 1 0 -1.057103 6.792555 10.479339 38 1 0 0.584386 5.766359 12.004035 39 1 0 3.171419 4.937528 8.667888 40 1 0 1.505833 5.947240 7.134019 41 1 0 1.965601 8.736362 2.373616 42 1 0 0.399998 11.002636 -0.911416 43 1 0 -1.629126 11.578431 0.483683 44 1 0 -0.935007 11.038179 4.903695 45 1 0 -0.171304 10.052922 6.171596 46 1 0 -0.415661 6.478948 3.655543 47 1 0 -2.191457 6.465205 3.611188 48 1 0 -1.283133 7.386025 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828303 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660536 4.226026 4.800437 0.000000 5 N 5.455329 3.837923 5.507735 2.827897 0.000000 6 N 5.987622 5.140927 6.077564 3.061633 1.348119 7 N 7.641848 5.254083 5.409508 4.441210 2.188838 8 N 2.555509 5.214014 7.458543 2.799457 4.384244 9 N 9.343827 12.639385 13.278722 9.056823 10.180252 10 C 7.260418 5.787041 5.977170 4.017404 2.082106 11 C 6.584095 3.950094 5.078310 3.766975 1.345147 12 C 4.072528 2.987860 5.803166 2.416294 1.449831 13 C 4.022200 2.863023 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882758 2.440620 3.840137 15 C 3.723250 3.831194 5.624510 2.928125 5.027464 16 C 1.734123 4.173738 7.184900 2.957839 4.272147 17 C 1.716959 6.252884 9.556528 5.014864 5.939478 18 C 2.539534 6.282294 8.832017 4.117939 5.355547 19 C 8.188715 11.525855 12.375047 8.027784 9.185364 20 C 3.984517 7.575305 9.555526 4.800607 6.068403 21 C 4.696665 8.645469 10.901270 6.118743 7.058800 22 C 6.071687 9.877474 11.715602 7.007377 7.969562 23 C 6.755366 10.156780 11.317496 6.807745 8.011186 24 C 6.293534 9.271113 10.030093 5.656626 7.155743 25 C 4.977567 7.949328 9.075957 4.519125 6.132082 26 C 5.240837 2.369259 3.620463 2.355751 2.961768 27 C 6.417444 3.621010 2.346358 2.650569 3.586593 28 C 7.575755 4.072224 1.343901 4.036242 4.584299 29 C 7.801861 3.615423 2.349607 4.946973 5.053896 30 C 6.868956 2.344342 3.607701 4.795079 4.629325 31 C 5.549099 1.353477 4.062833 3.679102 3.618578 32 H 8.065760 6.861154 6.599664 4.739234 3.123406 33 H 6.732005 3.330443 4.887440 4.255214 2.134246 34 H 4.165593 4.768276 5.749169 0.974498 3.208916 35 H 2.834429 2.249354 6.202197 3.358447 4.122685 36 H 2.452827 7.156032 10.634439 6.078578 6.864853 37 H 4.417730 8.637001 11.407216 6.614272 7.305207 38 H 6.771102 10.732116 12.757657 8.027869 8.818351 39 H 7.120634 9.729092 9.893955 5.846437 7.485822 40 H 4.918529 7.346117 8.078490 3.670611 5.633336 41 H 6.582507 4.511692 2.585902 2.263259 3.717595 42 H 8.834318 4.505986 2.589167 5.989950 6.016255 43 H 7.291852 2.556634 4.508647 5.761175 5.359291 44 H 4.094831 2.295672 6.138625 3.359553 2.079123 45 H 3.531347 3.836635 6.740433 2.705888 2.048143 46 H 4.207376 4.672460 5.544610 2.582439 5.136145 47 H 3.481031 4.401208 6.593693 3.918599 5.940818 48 H 4.619217 3.528215 4.881581 3.307318 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480314 6.441827 0.000000 9 N 9.224331 11.339588 7.628584 0.000000 10 C 1.319565 1.359512 5.768181 10.032818 0.000000 11 C 2.201651 1.320671 5.661004 11.374859 2.088868 12 C 2.435517 3.602599 3.348174 10.005452 3.474979 13 C 3.281341 4.363570 2.969780 10.016397 4.256141 14 C 4.615342 5.856758 2.477451 10.048909 5.712100 15 C 5.708718 6.853052 3.164484 10.350851 6.722526 16 C 4.747854 6.427219 1.301705 8.885667 6.006983 17 C 6.097693 8.073970 2.308075 7.753214 7.414793 18 C 5.302621 7.401911 1.381215 6.860044 6.610463 19 C 8.297957 10.464713 6.488041 1.157927 9.188267 20 C 5.691411 7.916738 2.466482 5.385889 6.925688 21 C 6.608857 8.853406 3.731776 4.830893 7.807583 22 C 7.330416 9.584657 4.877064 3.508254 8.428040 23 C 7.241087 9.463449 5.082471 2.596093 8.246291 24 C 6.413591 8.592192 4.250740 3.508554 7.413843 25 C 5.582826 7.776313 2.869323 4.832104 6.708897 26 C 3.968110 4.256290 4.434190 11.372065 4.565790 27 C 4.310892 4.309629 5.216637 11.585029 4.639624 28 C 5.374832 4.839126 6.565103 12.913731 5.453292 29 C 6.067265 5.297964 7.223636 13.977470 6.132272 30 C 5.829169 5.250749 6.683876 13.809334 6.075891 31 C 4.846884 4.747714 5.348163 12.568942 5.340561 32 H 2.099626 2.152036 6.400907 9.769763 1.080737 33 H 3.229958 2.150793 6.133798 12.303017 3.150014 34 H 3.214696 4.975873 1.978535 8.181326 4.337528 35 H 5.108550 6.101405 3.321215 10.943637 6.142865 36 H 6.974050 8.972904 3.350899 7.706297 8.280170 37 H 6.979183 9.173090 4.068957 5.637105 8.202550 38 H 8.164639 10.402167 5.836392 3.487596 9.234562 39 H 6.665169 8.738531 4.893297 3.488199 7.544610 40 H 5.159725 7.246103 2.520736 5.647899 6.256268 41 H 4.110455 4.391621 4.985139 10.808855 4.448989 42 H 7.003774 6.004675 8.298730 14.987759 6.940113 43 H 6.625950 5.928635 7.431460 14.701757 6.849233 44 H 3.264236 3.971107 4.035029 10.905878 4.128824 45 H 2.521489 4.196608 2.733604 9.136778 3.756165 46 H 5.583319 6.871476 2.968443 9.613121 6.584644 47 H 6.623795 7.853585 3.464604 10.531463 7.699782 48 H 6.029631 6.830789 4.169478 11.308897 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914049 2.551043 1.534592 0.000000 16 C 5.435063 2.956865 2.518799 1.506663 2.483358 17 C 7.216314 4.762597 4.810644 3.914175 4.677908 18 C 6.680902 4.355697 4.268618 3.669748 4.344309 19 C 10.414654 8.933241 8.936902 8.922545 9.254949 20 C 7.408180 5.334081 5.287156 4.936562 5.475498 21 C 8.397298 6.367012 6.524185 6.143351 6.765275 22 C 9.284199 7.446889 7.594049 7.342827 7.879624 23 C 9.285342 7.636659 7.628383 7.536964 7.918436 24 C 8.402678 6.804460 6.607818 6.599997 6.859492 25 C 7.418236 5.607331 5.350835 5.237086 5.548840 26 C 3.205121 2.506567 1.523982 2.531170 3.006491 27 C 3.592864 3.568772 2.536965 3.623758 3.675420 28 C 4.221193 4.698790 3.806975 4.768889 4.683812 29 C 4.521326 5.054419 4.348111 5.121327 5.137432 30 C 4.214186 4.367917 3.843129 4.414490 4.679878 31 C 3.558528 3.090520 2.553831 3.112254 3.643524 32 H 3.132467 4.460881 5.181549 6.618729 7.568321 33 H 1.081515 2.856864 3.537732 4.810498 5.840022 34 H 4.348824 2.645259 1.931025 2.509670 3.071939 35 H 4.876916 2.762400 2.165313 1.092981 2.159902 36 H 8.138828 5.719170 5.868604 4.950109 5.679078 37 H 8.632669 6.514226 6.807178 6.304170 7.042544 38 H 10.123092 8.306577 8.554143 8.274260 8.860705 39 H 8.657619 7.268967 6.957004 7.080262 7.202180 40 H 6.864911 5.126891 4.638932 4.612772 4.771691 41 H 3.906266 3.820707 2.739666 3.875077 3.819062 42 H 5.344968 6.099439 5.431047 6.173116 6.106514 43 H 4.867310 5.044430 4.688196 5.085132 5.397070 44 H 2.736063 1.091208 2.188959 2.810566 4.234381 45 H 3.312030 1.091442 2.178590 2.765463 4.188991 46 H 6.001376 4.198218 2.769874 2.164876 1.091994 47 H 6.785707 4.710404 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939358 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722141 1.400446 26 C 3.861022 6.236336 5.758811 10.319617 6.777510 27 C 4.886749 7.252604 6.585456 10.596479 7.417818 28 C 6.136799 8.537813 7.935503 11.943769 8.799176 29 C 6.574813 8.974341 8.560634 12.967990 9.573814 30 C 5.854491 8.179345 7.946963 12.750327 9.092493 31 C 4.506587 6.813981 6.585664 11.490554 7.752110 32 H 6.802740 8.040522 7.144880 9.018501 7.253443 33 H 5.688135 7.593732 7.199283 11.311382 8.078086 34 H 2.489415 4.245083 3.229228 7.127258 3.829901 35 H 2.120821 4.259101 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601511 2.936594 37 H 4.818106 2.734904 2.724662 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185301 5.879609 4.636445 2.673579 3.405810 40 H 3.776281 4.027392 2.685767 4.597589 2.150692 41 H 4.924948 7.180558 6.337316 9.863994 6.984300 42 H 7.639952 10.041084 9.638746 13.993079 10.647230 43 H 6.488289 8.720019 8.631026 13.624690 9.850628 44 H 3.343001 5.069774 4.941478 9.816834 6.063088 45 H 2.571651 3.923366 3.505810 8.053040 4.429478 46 H 2.756880 4.791181 4.174121 8.553942 5.068638 47 H 2.695083 4.494716 4.395859 9.426966 5.581251 48 H 3.437676 5.711737 5.399180 10.229348 6.521014 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386971 0.000000 26 C 8.038257 9.086657 9.048544 7.955412 6.740452 27 C 8.739144 9.657213 9.422710 8.216049 7.123668 28 C 10.121052 11.043102 10.790941 9.565938 8.494029 29 C 10.854825 11.875949 11.752523 10.585826 9.433784 30 C 10.305451 11.423959 11.461826 10.391281 9.153601 31 C 8.942488 10.082145 10.175676 9.154085 7.887110 32 H 8.053450 8.508933 8.218386 7.430789 6.913913 33 H 9.089911 10.064512 10.129251 9.234712 8.168129 34 H 5.155126 6.041666 5.872947 4.756761 3.573865 35 H 6.798192 8.069738 8.394606 7.545760 6.169695 36 H 2.924854 4.245391 5.261177 5.279975 4.283657 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326872 9.130277 8.762102 7.500364 6.509236 42 H 11.934126 12.945653 12.796109 11.610042 10.478225 43 H 11.013410 12.183972 12.307545 11.286132 10.016435 44 H 7.009671 8.170436 8.489820 7.732938 6.498091 45 H 5.364789 6.456121 6.741643 6.029189 4.846697 46 H 6.425430 7.411105 7.280409 6.125337 4.893937 47 H 6.780605 7.934271 8.075971 7.110801 5.798542 48 H 7.825699 8.926548 8.915970 7.805402 6.523570 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533509 5.463558 6.245191 7.015552 7.070522 33 H 3.044801 3.539014 3.907047 3.884103 3.429581 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969728 5.021709 4.065966 36 H 7.287392 8.326594 9.605358 10.008506 9.167037 37 H 8.326585 9.166265 10.530228 11.147909 10.474817 38 H 10.060586 10.676153 12.062275 12.863726 12.365124 39 H 8.192033 8.270444 9.572206 10.686523 10.632259 40 H 5.930974 6.198384 7.549217 8.540914 8.353812 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990455 4.917541 4.969181 4.034986 45 H 3.457248 4.471191 5.688345 6.113778 5.417537 46 H 3.347470 3.694246 4.800361 5.516660 5.290024 47 H 4.007624 4.731022 5.656751 5.990218 5.435532 48 H 2.667859 3.178200 3.938766 4.281098 3.911038 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972040 4.165192 0.000000 34 H 4.434412 4.966280 4.925173 0.000000 35 H 2.796647 7.125228 4.720384 3.515221 0.000000 36 H 7.805768 8.861696 8.518194 5.285767 5.201915 37 H 9.093293 8.518433 9.254996 5.684151 6.805439 38 H 11.009703 9.277465 10.904809 7.065705 8.938835 39 H 9.467723 7.466159 9.520612 5.037327 8.088526 40 H 7.143606 6.519831 7.581209 2.783113 5.628328 41 H 3.371840 5.124930 4.127968 3.185735 4.516324 42 H 3.388286 7.773970 4.646118 6.937072 6.028471 43 H 2.134547 7.863798 3.942493 6.556776 4.534100 44 H 2.799662 5.165072 2.694383 3.631110 2.580062 45 H 4.099122 4.604428 3.798657 2.526054 3.094566 46 H 4.288511 7.319735 6.177155 2.624159 3.062930 47 H 4.442086 8.545830 6.759372 3.894081 2.514814 48 H 3.111736 7.776601 5.647114 3.725571 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753668 4.298181 4.959722 2.479204 0.000000 41 H 8.257332 8.866672 10.172200 7.450034 5.536427 42 H 11.070715 12.230994 13.937771 11.671734 9.566030 43 H 9.655820 11.097069 13.091918 11.581367 9.260953 44 H 5.955820 7.009139 8.973041 8.261346 6.070396 45 H 4.829109 5.474604 7.277571 6.600950 4.538246 46 H 5.804368 6.861049 8.438318 6.353482 4.009321 47 H 5.388474 6.968889 8.867557 7.527580 5.133086 48 H 6.710685 8.105470 9.918254 8.070925 5.680745 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484773 5.966491 4.506682 0.000000 45 H 4.552400 7.169198 6.066694 1.778073 0.000000 46 H 3.522735 6.479673 6.126819 4.755438 4.377616 47 H 4.896005 6.910707 6.020181 4.915418 4.848548 48 H 3.518283 5.183651 4.622077 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926157937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000052 -0.000014 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 3.77D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000067 -0.000002833 -0.000001179 2 9 -0.000000866 -0.000001348 -0.000000273 3 9 0.000001161 0.000002881 0.000000833 4 8 0.000000583 0.000000772 0.000000219 5 7 -0.000001850 0.000000977 0.000000866 6 7 -0.000002045 0.000001338 0.000001174 7 7 -0.000002885 0.000002257 0.000001721 8 7 0.000000474 -0.000001012 -0.000000485 9 7 0.000001283 0.000001268 0.000000215 10 6 -0.000002686 0.000002198 0.000001742 11 6 -0.000002642 0.000001007 0.000001132 12 6 -0.000001578 -0.000000350 0.000000257 13 6 -0.000000245 0.000000061 -0.000000060 14 6 0.000000495 -0.000001141 -0.000000671 15 6 0.000001837 -0.000000776 -0.000000888 16 6 0.000000672 -0.000001642 -0.000000711 17 6 0.000000274 -0.000002626 -0.000001196 18 6 0.000000533 -0.000001532 -0.000000625 19 6 0.000001156 0.000000738 -0.000000092 20 6 0.000000650 -0.000000902 -0.000000757 21 6 0.000000150 -0.000001456 -0.000000686 22 6 0.000000303 -0.000000839 -0.000000430 23 6 0.000001067 0.000000162 -0.000000194 24 6 0.000001405 0.000000678 -0.000000009 25 6 0.000001080 0.000000285 -0.000000278 26 6 -0.000000080 0.000000357 0.000000169 27 6 0.000000575 0.000001470 0.000000430 28 6 0.000000370 0.000001886 0.000000796 29 6 0.000000163 0.000001169 0.000000377 30 6 -0.000000420 0.000000103 0.000000209 31 6 -0.000000611 -0.000000227 0.000000104 32 1 -0.000002788 0.000002962 0.000002006 33 1 -0.000002571 0.000000831 0.000001068 34 1 0.000000475 0.000000531 0.000000121 35 1 0.000000110 -0.000001705 -0.000000755 36 1 -0.000000022 -0.000003227 -0.000001412 37 1 -0.000000244 -0.000002326 -0.000000834 38 1 0.000000036 -0.000001265 -0.000000512 39 1 0.000001836 0.000001557 0.000000107 40 1 0.000001563 0.000000537 -0.000000156 41 1 0.000000854 0.000002036 0.000000564 42 1 0.000000105 0.000001519 0.000000598 43 1 -0.000000809 -0.000000458 0.000000032 44 1 -0.000001925 -0.000000888 0.000000156 45 1 -0.000001421 -0.000000577 0.000000145 46 1 0.000002302 -0.000000212 -0.000000704 47 1 0.000002299 -0.000001618 -0.000001316 48 1 0.000001942 -0.000000623 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000057 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 75 155 DE= 3.64D-11 DEPred=-4.93D-11 R=-7.38D-01 Trust test=-7.38D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00276 0.00436 0.00600 0.00708 Eigenvalues --- 0.00730 0.01044 0.01149 0.01465 0.01639 Eigenvalues --- 0.01756 0.01829 0.01935 0.02097 0.02115 Eigenvalues --- 0.02151 0.02158 0.02186 0.02188 0.02202 Eigenvalues --- 0.02207 0.02215 0.02233 0.02236 0.02255 Eigenvalues --- 0.02269 0.02272 0.02283 0.02356 0.02431 Eigenvalues --- 0.02499 0.03009 0.03315 0.03871 0.04511 Eigenvalues --- 0.04836 0.04935 0.05244 0.05537 0.05566 Eigenvalues --- 0.05668 0.05890 0.06577 0.06991 0.07318 Eigenvalues --- 0.07791 0.07947 0.08819 0.09356 0.12789 Eigenvalues --- 0.14296 0.15070 0.15493 0.15954 0.15977 Eigenvalues --- 0.15983 0.15996 0.16001 0.16005 0.16010 Eigenvalues --- 0.16019 0.16037 0.16219 0.17706 0.17855 Eigenvalues --- 0.19039 0.20219 0.21910 0.21995 0.22268 Eigenvalues --- 0.22879 0.22975 0.23322 0.23627 0.23924 Eigenvalues --- 0.24385 0.24547 0.24649 0.24890 0.25023 Eigenvalues --- 0.25102 0.25332 0.25614 0.25804 0.27534 Eigenvalues --- 0.27986 0.29391 0.30316 0.31087 0.31368 Eigenvalues --- 0.33459 0.33890 0.34287 0.34569 0.34612 Eigenvalues --- 0.34655 0.34929 0.35025 0.35395 0.35480 Eigenvalues --- 0.35501 0.35516 0.35549 0.35580 0.35622 Eigenvalues --- 0.35829 0.35986 0.36158 0.36493 0.37477 Eigenvalues --- 0.38806 0.39898 0.40424 0.42554 0.42683 Eigenvalues --- 0.43491 0.43697 0.45683 0.45861 0.46119 Eigenvalues --- 0.46830 0.46982 0.47254 0.47502 0.48083 Eigenvalues --- 0.48632 0.49843 0.50425 0.50963 0.52442 Eigenvalues --- 0.53026 0.53722 0.54570 0.56469 0.60116 Eigenvalues --- 0.64594 0.67953 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.55807004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33556486D-03 Quartic linear search produced a step of -0.77437. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07962 -0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 0.00000 -0.00000 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2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 -0.00000 -0.00000 0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 -0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00001 0.00000 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23693 -0.00000 0.00001 0.00000 0.00002 1.23695 D6 -0.88288 0.00000 0.00002 0.00000 0.00002 -0.88286 D7 -2.98106 -0.00000 0.00001 0.00000 0.00002 -2.98104 D8 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.872169D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947505 6.664929 2 9 0 -2.011504 10.803140 2.889738 3 9 0 2.350430 9.529460 -0.057393 4 8 0 1.107028 8.410683 4.442219 5 7 0 1.134167 11.170705 5.057499 6 7 0 2.182719 10.901436 5.860904 7 7 0 2.701732 12.555615 4.412692 8 7 0 -0.483066 7.355943 6.490668 9 7 0 3.712682 4.224969 12.039361 10 6 0 3.095485 11.756047 5.439300 11 6 0 1.462207 12.152989 4.199055 12 6 0 -0.086748 10.392945 5.137923 13 6 0 -0.044991 9.172812 4.182698 14 6 0 -1.330240 8.307953 4.366115 15 6 0 -1.303561 7.079367 3.446967 16 6 0 -1.463248 7.860842 5.798747 17 6 0 -2.194699 7.255971 8.035830 18 6 0 -0.876001 7.013154 7.769673 19 6 0 2.938074 4.698268 11.320497 20 6 0 0.107472 6.424446 8.696821 21 6 0 -0.143003 6.372001 10.074298 22 6 0 0.779591 5.803801 10.938402 23 6 0 1.975763 5.285753 10.427670 24 6 0 2.242407 5.340244 9.055335 25 6 0 1.310180 5.907533 8.199283 26 6 0 0.061080 9.664470 2.744108 27 6 0 1.175292 9.353172 1.965814 28 6 0 1.265837 9.842491 0.671813 29 6 0 0.286638 10.641013 0.103424 30 6 0 -0.829850 10.957615 0.870884 31 6 0 -0.920229 10.467503 2.162852 32 1 0 4.075910 11.808825 5.890934 33 1 0 0.774550 12.537129 3.457947 34 1 0 0.973777 7.975257 5.303784 35 1 0 -2.195498 8.928237 4.118758 36 1 0 -2.751213 7.051479 8.938389 37 1 0 -1.057102 6.792547 10.479345 38 1 0 0.584379 5.766334 12.004035 39 1 0 3.171404 4.937495 8.667883 40 1 0 1.505827 5.947230 7.134020 41 1 0 1.965607 8.736364 2.373615 42 1 0 0.400001 11.002640 -0.911414 43 1 0 -1.629126 11.578427 0.483684 44 1 0 -0.935021 11.038167 4.903702 45 1 0 -0.171294 10.052918 6.171595 46 1 0 -0.415630 6.478938 3.655566 47 1 0 -2.191425 6.465180 3.611196 48 1 0 -1.283097 7.385997 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828266 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660525 4.226025 4.800439 0.000000 5 N 5.455274 3.837908 5.507731 2.827901 0.000000 6 N 5.987577 5.140914 6.077555 3.061638 1.348120 7 N 7.641791 5.254061 5.409499 4.441217 2.188838 8 N 2.555509 5.214019 7.458550 2.799468 4.384270 9 N 9.343829 12.639392 13.278734 9.056832 10.180293 10 C 7.260370 5.787023 5.977159 4.017411 2.082106 11 C 6.584034 3.950072 5.078306 3.766980 1.345147 12 C 4.072471 2.987856 5.803167 2.416292 1.449831 13 C 4.022176 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978216 5.882757 2.440619 3.840138 15 C 3.723284 3.831211 5.624513 2.928117 5.027463 16 C 1.734122 4.173732 7.184901 2.957840 4.272143 17 C 1.716959 6.252858 9.556526 5.014858 5.939440 18 C 2.539534 6.282286 8.832021 4.117942 5.355547 19 C 8.188717 11.525861 12.375060 8.027793 9.185404 20 C 3.984518 7.575304 9.555534 4.800614 6.068421 21 C 4.696664 8.645472 10.901280 6.118751 7.058823 22 C 6.071687 9.877479 11.715612 7.007386 7.969592 23 C 6.755368 10.156785 11.317507 6.807755 8.011222 24 C 6.293537 9.271116 10.030105 5.656636 7.155778 25 C 4.977570 7.949328 9.075966 4.519133 6.132109 26 C 5.240817 2.369259 3.620463 2.355752 2.961763 27 C 6.417432 3.621010 2.346358 2.650570 3.586591 28 C 7.575743 4.072224 1.343901 4.036243 4.584292 29 C 7.801845 3.615424 2.349607 4.946974 5.053884 30 C 6.868934 2.344342 3.607701 4.795080 4.629311 31 C 5.549072 1.353477 4.062834 3.679102 3.618566 32 H 8.065716 6.861136 6.599650 4.739241 3.123405 33 H 6.731940 3.330417 4.887441 4.255218 2.134246 34 H 4.165582 4.768275 5.749168 0.974498 3.208935 35 H 2.834423 2.249357 6.202190 3.358447 4.122689 36 H 2.452826 7.155998 10.634436 6.078569 6.864801 37 H 4.417728 8.637006 11.407226 6.614282 7.305227 38 H 6.771100 10.732122 12.757668 8.027878 8.818382 39 H 7.120638 9.729095 9.893967 5.846445 7.485860 40 H 4.918535 7.346115 8.078499 3.670618 5.633361 41 H 6.582501 4.511691 2.585901 2.263261 3.717599 42 H 8.834304 4.505986 2.589167 5.989951 6.016242 43 H 7.291826 2.556634 4.508647 5.761175 5.359274 44 H 4.094753 2.295671 6.138635 3.359553 2.079124 45 H 3.531292 3.836638 6.740429 2.705879 2.048142 46 H 4.207410 4.672476 5.544622 2.582431 5.136143 47 H 3.481088 4.401223 6.593694 3.918593 5.940818 48 H 4.619247 3.528239 4.881578 3.307305 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480349 6.441856 0.000000 9 N 9.224387 11.339654 7.628583 0.000000 10 C 1.319565 1.359512 5.768216 10.032889 0.000000 11 C 2.201651 1.320671 5.661028 11.374908 2.088868 12 C 2.435517 3.602599 3.348189 10.005471 3.474979 13 C 3.281342 4.363569 2.969790 10.016407 4.256141 14 C 4.615347 5.856757 2.477449 10.048906 5.712103 15 C 5.708717 6.853050 3.164463 10.350822 6.722524 16 C 4.747857 6.427216 1.301705 8.885667 6.006985 17 C 6.097664 8.073933 2.308074 7.753217 7.414762 18 C 5.302631 7.401917 1.381215 6.860045 6.610475 19 C 8.298012 10.464775 6.488041 1.157927 9.188335 20 C 5.691442 7.916766 2.466481 5.385890 6.925723 21 C 6.608892 8.853439 3.731780 4.830893 7.807622 22 C 7.330459 9.584702 4.877067 3.508254 8.428092 23 C 7.241138 9.463503 5.082471 2.596092 8.246353 24 C 6.413642 8.592246 4.250737 3.508554 7.413905 25 C 5.582867 7.776354 2.869318 4.832105 6.708945 26 C 3.968105 4.256282 4.434197 11.372075 4.565782 27 C 4.310888 4.309625 5.216644 11.585040 4.639618 28 C 5.374821 4.839112 6.565110 12.913743 5.453278 29 C 6.067250 5.297940 7.223643 13.977481 6.132250 30 C 5.829153 5.250722 6.683882 13.809344 6.075868 31 C 4.846873 4.747693 5.348170 12.568951 5.340544 32 H 2.099626 2.152036 6.400945 9.769849 1.080737 33 H 3.229959 2.150793 6.133815 12.303059 3.150013 34 H 3.214723 4.975897 1.978543 8.181335 4.337555 35 H 5.108558 6.101404 3.321218 10.943640 6.142869 36 H 6.974006 8.972851 3.350900 7.706304 8.280124 37 H 6.979213 9.173117 4.068965 5.637104 8.202584 38 H 8.164682 10.402212 5.836396 3.487596 9.234613 39 H 6.665224 8.738592 4.893291 3.488199 7.544678 40 H 5.159763 7.246141 2.520727 5.647898 6.256312 41 H 4.110457 4.391628 4.985147 10.808867 4.448993 42 H 7.003757 6.004648 8.298737 14.987770 6.940088 43 H 6.625932 5.928603 7.431466 14.701766 6.849206 44 H 3.264235 3.971110 4.035034 10.905889 4.128825 45 H 2.521486 4.196608 2.733621 9.136790 3.756162 46 H 5.583316 6.871476 2.968415 9.613082 6.584642 47 H 6.623797 7.853583 3.464579 10.531428 7.699782 48 H 6.029627 6.830783 4.169460 11.308866 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754995 2.547382 1.559964 0.000000 15 C 5.827242 3.914048 2.551042 1.534591 0.000000 16 C 5.435056 2.956855 2.518796 1.506663 2.483359 17 C 7.216273 4.762555 4.810629 3.914174 4.677925 18 C 6.680901 4.355688 4.268617 3.669747 4.344304 19 C 10.414701 8.933259 8.936912 8.922542 9.254921 20 C 7.408200 5.334085 5.287161 4.936560 5.475482 21 C 8.397322 6.367021 6.524193 6.143353 6.765263 22 C 9.284232 7.446902 7.594058 7.342828 7.879606 23 C 9.285383 7.636674 7.628392 7.536962 7.918411 24 C 8.402718 6.804475 6.607826 6.599992 6.859463 25 C 7.418266 5.607340 5.350840 5.237080 5.548815 26 C 3.205114 2.506568 1.523982 2.531170 3.006495 27 C 3.592863 3.568774 2.536965 3.623757 3.675420 28 C 4.221185 4.698790 3.806975 4.768888 4.683817 29 C 4.521308 5.054417 4.348111 5.121328 5.137445 30 C 4.214162 4.367914 3.843128 4.414492 4.679895 31 C 3.558509 3.090518 2.553829 3.112256 3.643537 32 H 3.132467 4.460881 5.181550 6.618734 7.568319 33 H 1.081515 2.856865 3.537730 4.810493 5.840020 34 H 4.348843 2.645268 1.931026 2.509662 3.071915 35 H 4.876913 2.762407 2.165314 1.092981 2.159902 36 H 8.138772 5.719118 5.868585 4.950109 5.679101 37 H 8.632689 6.514234 6.807187 6.304177 7.042539 38 H 10.123126 8.306591 8.554152 8.274263 8.860688 39 H 8.657664 7.268983 6.957011 7.080254 7.202145 40 H 6.864938 5.126898 4.638935 4.612763 4.771662 41 H 3.906274 3.820710 2.739667 3.875074 3.819055 42 H 5.344948 6.099437 5.431046 6.173118 6.106528 43 H 4.867283 5.044426 4.688195 5.085136 5.397090 44 H 2.736066 1.091209 2.188960 2.810563 4.234383 45 H 3.312030 1.091442 2.178589 2.765468 4.188989 46 H 6.001376 4.198214 2.769874 2.164876 1.091994 47 H 6.785704 4.710403 3.502151 2.169643 1.092016 48 H 5.788079 4.239791 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474246 4.227963 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195711 4.263968 1.438166 2.789798 24 C 5.539915 4.939364 3.765107 2.455004 2.421152 25 C 4.155706 3.758880 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758811 10.319627 6.777514 27 C 4.886749 7.252598 6.585458 10.596490 7.417825 28 C 6.136799 8.537807 7.935505 11.943780 8.799182 29 C 6.574812 8.974330 8.560634 12.968001 9.573819 30 C 5.854488 8.179329 7.946961 12.750336 9.092496 31 C 4.506583 6.813963 6.585661 11.490563 7.752112 32 H 6.802745 8.040497 7.144896 9.018583 7.253485 33 H 5.688123 7.593687 7.199277 11.311422 8.078099 34 H 2.489412 4.245078 3.229230 7.127268 3.829908 35 H 2.120821 4.259099 4.328717 9.803633 5.703621 36 H 3.488735 1.079878 2.209929 6.601517 2.936597 37 H 4.818113 2.734896 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027400 2.685768 4.597589 2.150692 41 H 4.924948 7.180556 6.337320 9.864006 6.984309 42 H 7.639951 10.041074 9.638747 13.993090 10.647235 43 H 6.488286 8.720000 8.631022 13.624699 9.850630 44 H 3.342981 5.069716 4.941457 9.816844 6.063082 45 H 2.571644 3.923321 3.505799 8.053051 4.429479 46 H 2.756880 4.791198 4.174111 8.553904 5.068615 47 H 2.695087 4.494746 4.395855 9.426932 5.581233 48 H 3.437676 5.711752 5.399174 10.229319 6.520998 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038264 9.086665 9.048553 7.955420 6.740457 27 C 8.739152 9.657222 9.422720 8.216059 7.123675 28 C 10.121060 11.043112 10.790951 9.565948 8.494037 29 C 10.854832 11.875958 11.752533 10.585835 9.433791 30 C 10.305457 11.423967 11.461834 10.391288 9.153605 31 C 8.942494 10.082152 10.175684 9.154091 7.887113 32 H 8.053497 8.508994 8.218459 7.430862 6.913970 33 H 9.089929 10.064539 10.129285 9.234745 8.168152 34 H 5.155136 6.041676 5.872956 4.756769 3.573872 35 H 6.798200 8.069745 8.394610 7.545759 6.169693 36 H 2.924848 4.245389 5.261183 5.279986 4.283667 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326882 9.130287 8.762114 7.500376 6.509246 42 H 11.934133 12.945662 12.796119 11.610051 10.478232 43 H 11.013415 12.183979 12.307552 11.286138 10.016438 44 H 7.009669 8.170439 8.489826 7.732945 6.498090 45 H 5.364796 6.456131 6.741654 6.029196 4.846700 46 H 6.425409 7.411077 7.280374 6.125299 4.893903 47 H 6.780590 7.934249 8.075941 7.110766 5.798513 48 H 7.825687 8.926531 8.915944 7.805372 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533501 5.463550 6.245174 7.015528 7.070498 33 H 3.044795 3.539016 3.907042 3.884087 3.429556 34 H 3.199750 3.616808 5.002702 5.884060 5.638983 35 H 2.742964 4.022183 4.969722 5.021704 4.065963 36 H 7.287375 8.326585 9.605349 10.008491 9.167015 37 H 8.326594 9.166275 10.530238 11.147918 10.474825 38 H 10.060595 10.676163 12.062285 12.863736 12.365132 39 H 8.192040 8.270453 9.572216 10.686532 10.632266 40 H 5.930977 6.198390 7.549224 8.540919 8.353814 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746472 3.990465 4.917551 4.969190 4.034993 45 H 3.457247 4.471189 5.688342 6.113776 5.417537 46 H 3.347480 3.694254 4.800376 5.516681 5.290045 47 H 4.007627 4.731021 5.656754 5.990229 5.435546 48 H 2.667863 3.178195 3.938768 4.281112 3.911061 31 32 33 34 35 31 C 0.000000 32 H 6.376452 0.000000 33 H 2.972019 4.165192 0.000000 34 H 4.434412 4.966308 4.925188 0.000000 35 H 2.796645 7.125233 4.720377 3.515218 0.000000 36 H 7.805743 8.861655 8.518134 5.285761 5.201911 37 H 9.093300 8.518473 9.255010 5.684163 6.805452 38 H 11.009711 9.277527 10.904836 7.065716 8.938845 39 H 9.467729 7.466241 9.520650 5.037333 8.088522 40 H 7.143608 6.519884 7.581230 2.783116 5.628322 41 H 3.371841 5.124932 4.127978 3.185735 4.516319 42 H 3.388286 7.773942 4.646101 6.937071 6.028465 43 H 2.134547 7.863769 3.942462 6.556776 4.534099 44 H 2.799668 5.165072 2.694389 3.631114 2.580066 45 H 4.099123 4.604425 3.798659 2.526056 3.094583 46 H 4.288528 7.319733 6.177156 2.624128 3.062930 47 H 4.442097 8.545831 6.759368 3.894058 2.514813 48 H 3.111756 7.776594 5.647112 3.725544 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709136 2.464195 0.000000 39 H 6.294402 4.960129 4.302276 0.000000 40 H 4.753682 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866683 10.172211 7.450045 5.536436 42 H 11.070702 12.231003 13.937781 11.671744 9.566035 43 H 9.655795 11.097076 13.091926 11.581372 9.260955 44 H 5.955747 7.009136 8.973045 8.261354 6.070394 45 H 4.829054 5.474613 7.277582 6.600957 4.538245 46 H 5.804392 6.861035 8.438292 6.353439 4.009283 47 H 5.388515 6.968883 8.867538 7.527539 5.133053 48 H 6.710706 8.105466 9.918238 8.070888 5.680715 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484783 5.966500 4.506687 0.000000 45 H 4.552397 7.169196 6.066695 1.778074 0.000000 46 H 3.522735 6.479695 6.126842 4.755437 4.377606 47 H 4.895998 6.910719 6.020199 4.915417 4.848549 48 H 3.518267 5.183667 4.622105 4.442305 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931118531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000023 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000057 0.000012 -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 3.55D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000063 -0.000003091 -0.000001253 2 9 -0.000001041 -0.000001286 -0.000000240 3 9 0.000000995 0.000002923 0.000000952 4 8 0.000000394 0.000000798 0.000000237 5 7 -0.000002034 0.000000707 0.000000950 6 7 -0.000002131 0.000001527 0.000001035 7 7 -0.000002932 0.000002186 0.000001707 8 7 0.000000687 -0.000000705 -0.000000400 9 7 0.000001219 0.000001245 0.000000210 10 6 -0.000002513 0.000002170 0.000001783 11 6 -0.000002592 0.000001112 0.000001177 12 6 -0.000001315 -0.000000205 0.000000314 13 6 -0.000000020 -0.000000133 0.000000029 14 6 0.000000572 -0.000001107 -0.000000646 15 6 0.000001756 -0.000000942 -0.000000943 16 6 0.000000469 -0.000001598 -0.000000644 17 6 0.000000190 -0.000002735 -0.000001178 18 6 0.000000480 -0.000001460 -0.000000832 19 6 0.000001284 0.000000749 -0.000000121 20 6 0.000000600 -0.000000913 -0.000000583 21 6 0.000000250 -0.000001330 -0.000000667 22 6 0.000000326 -0.000000878 -0.000000502 23 6 0.000000919 0.000000195 -0.000000091 24 6 0.000001374 0.000000747 -0.000000133 25 6 0.000001134 0.000000068 -0.000000274 26 6 -0.000000002 0.000000430 0.000000171 27 6 0.000000477 0.000001482 0.000000483 28 6 0.000000586 0.000001823 0.000000537 29 6 0.000000068 0.000001191 0.000000497 30 6 -0.000000470 0.000000085 0.000000147 31 6 -0.000000416 -0.000000305 -0.000000021 32 1 -0.000002785 0.000002965 0.000002032 33 1 -0.000002600 0.000000814 0.000001042 34 1 0.000000548 0.000000652 0.000000123 35 1 0.000000160 -0.000001659 -0.000000709 36 1 0.000000012 -0.000003320 -0.000001381 37 1 -0.000000268 -0.000002270 -0.000000862 38 1 0.000000042 -0.000001291 -0.000000535 39 1 0.000001844 0.000001561 0.000000137 40 1 0.000001530 0.000000568 -0.000000179 41 1 0.000000874 0.000002048 0.000000606 42 1 0.000000129 0.000001506 0.000000587 43 1 -0.000000813 -0.000000464 0.000000039 44 1 -0.000001850 -0.000000889 0.000000081 45 1 -0.000001537 -0.000000564 0.000000155 46 1 0.000002241 -0.000000180 -0.000000716 47 1 0.000002275 -0.000001619 -0.000001310 48 1 0.000001951 -0.000000608 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 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 0.000000185 RMS 0.000000046 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 107 156 Trust test= 0.00D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00233 0.00279 0.00434 0.00592 0.00710 Eigenvalues --- 0.00728 0.01042 0.01151 0.01443 0.01638 Eigenvalues --- 0.01759 0.01829 0.01935 0.02097 0.02116 Eigenvalues --- 0.02151 0.02158 0.02186 0.02187 0.02202 Eigenvalues --- 0.02207 0.02215 0.02233 0.02236 0.02255 Eigenvalues --- 0.02269 0.02273 0.02283 0.02355 0.02429 Eigenvalues --- 0.02499 0.03012 0.03328 0.03872 0.04511 Eigenvalues --- 0.04837 0.04928 0.05244 0.05554 0.05571 Eigenvalues --- 0.05668 0.05886 0.06570 0.06991 0.07317 Eigenvalues --- 0.07811 0.07965 0.08816 0.09358 0.12800 Eigenvalues --- 0.14286 0.15062 0.15494 0.15955 0.15978 Eigenvalues --- 0.15983 0.15996 0.16001 0.16005 0.16010 Eigenvalues --- 0.16018 0.16038 0.16218 0.17738 0.17862 Eigenvalues --- 0.19059 0.20218 0.21907 0.21997 0.22269 Eigenvalues --- 0.22879 0.22973 0.23323 0.23580 0.23927 Eigenvalues --- 0.24395 0.24547 0.24649 0.24890 0.25029 Eigenvalues --- 0.25104 0.25342 0.25609 0.25809 0.27534 Eigenvalues --- 0.28040 0.29381 0.30317 0.31107 0.31379 Eigenvalues --- 0.33461 0.33890 0.34290 0.34569 0.34614 Eigenvalues --- 0.34653 0.34944 0.35028 0.35393 0.35480 Eigenvalues --- 0.35501 0.35516 0.35548 0.35580 0.35622 Eigenvalues --- 0.35829 0.35988 0.36158 0.36500 0.37507 Eigenvalues --- 0.38837 0.39907 0.40431 0.42553 0.42685 Eigenvalues --- 0.43516 0.43725 0.45683 0.45861 0.46127 Eigenvalues --- 0.46850 0.46985 0.47258 0.47498 0.48083 Eigenvalues --- 0.48682 0.49847 0.50454 0.50960 0.52446 Eigenvalues --- 0.53038 0.53723 0.54604 0.56488 0.60129 Eigenvalues --- 0.64602 0.67974 1.30070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.62849747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32632467D-03 Quartic linear search produced a step of -0.75510. Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.147183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947452 6.664915 2 9 0 -2.011507 10.803143 2.889734 3 9 0 2.350432 9.529460 -0.057389 4 8 0 1.107020 8.410679 4.442217 5 7 0 1.134174 11.170694 5.057507 6 7 0 2.182717 10.901417 5.860921 7 7 0 2.701757 12.555590 4.412712 8 7 0 -0.483065 7.355956 6.490670 9 7 0 3.712698 4.225008 12.039367 10 6 0 3.095494 11.756020 5.439324 11 6 0 1.462230 12.152975 4.199064 12 6 0 -0.086749 10.392947 5.137922 13 6 0 -0.044996 9.172812 4.182698 14 6 0 -1.330250 8.307960 4.366116 15 6 0 -1.303587 7.079381 3.446957 16 6 0 -1.463254 7.860837 5.798745 17 6 0 -2.194710 7.255923 8.035815 18 6 0 -0.876004 7.013144 7.769667 19 6 0 2.938089 4.698299 11.320498 20 6 0 0.107475 6.424449 8.696817 21 6 0 -0.142996 6.372015 10.074295 22 6 0 0.779601 5.803824 10.938402 23 6 0 1.975774 5.285775 10.427670 24 6 0 2.242415 5.340257 9.055333 25 6 0 1.310183 5.907536 8.199280 26 6 0 0.061077 9.664470 2.744107 27 6 0 1.175290 9.353172 1.965816 28 6 0 1.265838 9.842491 0.671814 29 6 0 0.286640 10.641014 0.103424 30 6 0 -0.829850 10.957616 0.870882 31 6 0 -0.920230 10.467505 2.162849 32 1 0 4.075915 11.808790 5.890967 33 1 0 0.774583 12.537119 3.457950 34 1 0 0.973773 7.975264 5.303789 35 1 0 -2.195504 8.928253 4.118770 36 1 0 -2.751227 7.051406 8.938366 37 1 0 -1.057095 6.792562 10.479342 38 1 0 0.584393 5.766364 12.004036 39 1 0 3.171412 4.937509 8.667883 40 1 0 1.505827 5.947227 7.134017 41 1 0 1.965604 8.736364 2.373618 42 1 0 0.400005 11.002641 -0.911414 43 1 0 -1.629125 11.578429 0.483681 44 1 0 -0.935013 11.038175 4.903692 45 1 0 -0.171308 10.052921 6.171593 46 1 0 -0.415658 6.478945 3.655544 47 1 0 -2.191454 6.465199 3.611190 48 1 0 -1.283131 7.386019 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828294 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660531 4.226026 4.800437 0.000000 5 N 5.455310 3.837921 5.507731 2.827898 0.000000 6 N 5.987602 5.140926 6.077564 3.061637 1.348119 7 N 7.641829 5.254083 5.409500 4.441210 2.188838 8 N 2.555509 5.214017 7.458545 2.799459 4.384250 9 N 9.343828 12.639389 13.278722 9.056825 10.180260 10 C 7.260399 5.787041 5.977168 4.017407 2.082106 11 C 6.584077 3.950093 5.078299 3.766972 1.345147 12 C 4.072511 2.987859 5.803164 2.416294 1.449831 13 C 4.022192 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723260 3.831194 5.624516 2.928126 5.027464 16 C 1.734123 4.173738 7.184901 2.957838 4.272145 17 C 1.716959 6.252878 9.556528 5.014861 5.939463 18 C 2.539534 6.282293 8.832018 4.117938 5.355544 19 C 8.188716 11.525858 12.375046 8.027785 9.185372 20 C 3.984517 7.575306 9.555526 4.800607 6.068405 21 C 4.696665 8.645470 10.901269 6.118742 7.058799 22 C 6.071687 9.877476 11.715600 7.007376 7.969563 23 C 6.755366 10.156783 11.317495 6.807746 8.011193 24 C 6.293535 9.271116 10.030095 5.656629 7.155754 25 C 4.977567 7.949331 9.075959 4.519128 6.132091 26 C 5.240831 2.369259 3.620463 2.355752 2.961768 27 C 6.417441 3.621010 2.346358 2.650569 3.586591 28 C 7.575754 4.072224 1.343901 4.036242 4.584295 29 C 7.801859 3.615423 2.349607 4.946973 5.053891 30 C 6.868952 2.344342 3.607701 4.795079 4.629322 31 C 5.549093 1.353477 4.062833 3.679102 3.618577 32 H 8.065740 6.861154 6.599665 4.739238 3.123406 33 H 6.731989 3.330441 4.887424 4.255209 2.134246 34 H 4.165588 4.768276 5.749169 0.974499 3.208919 35 H 2.834426 2.249354 6.202200 3.358447 4.122684 36 H 2.452826 7.156023 10.634439 6.078573 6.864834 37 H 4.417731 8.637002 11.407214 6.614270 7.305203 38 H 6.771102 10.732117 12.757654 8.027867 8.818350 39 H 7.120635 9.729096 9.893957 5.846441 7.485837 40 H 4.918531 7.346121 8.078494 3.670617 5.633350 41 H 6.582506 4.511691 2.585901 2.263259 3.717594 42 H 8.834317 4.505986 2.589167 5.989950 6.016250 43 H 7.291847 2.556634 4.508647 5.761175 5.359287 44 H 4.094810 2.295671 6.138623 3.359553 2.079124 45 H 3.531327 3.836634 6.740430 2.705887 2.048142 46 H 4.207387 4.672460 5.544616 2.582440 5.136146 47 H 3.481048 4.401208 6.593701 3.918600 5.940818 48 H 4.619225 3.528214 4.881589 3.307319 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480320 6.441832 0.000000 9 N 9.224341 11.339597 7.628584 0.000000 10 C 1.319565 1.359512 5.768187 10.032828 0.000000 11 C 2.201651 1.320671 5.661009 11.374867 2.088868 12 C 2.435517 3.602599 3.348180 10.005459 3.474979 13 C 3.281343 4.363570 2.969783 10.016400 4.256143 14 C 4.615343 5.856757 2.477451 10.048910 5.712101 15 C 5.708721 6.853052 3.164481 10.350848 6.722529 16 C 4.747852 6.427216 1.301705 8.885668 6.006981 17 C 6.097676 8.073954 2.308074 7.753215 7.414776 18 C 5.302617 7.401907 1.381215 6.860045 6.610459 19 C 8.297966 10.464721 6.488041 1.157927 9.188275 20 C 5.691413 7.916739 2.466481 5.385890 6.925690 21 C 6.608854 8.853403 3.731777 4.830892 7.807579 22 C 7.330416 9.584657 4.877065 3.508253 8.428040 23 C 7.241095 9.463455 5.082471 2.596093 8.246299 24 C 6.413605 8.592203 4.250739 3.508556 7.413858 25 C 5.582838 7.776322 2.869322 4.832106 6.708908 26 C 3.968113 4.256290 4.434192 11.372068 4.565792 27 C 4.310895 4.309627 5.216638 11.585030 4.639625 28 C 5.374832 4.839120 6.565105 12.913732 5.453291 29 C 6.067264 5.297957 7.223639 13.977472 6.132270 30 C 5.829168 5.250745 6.683878 13.809337 6.075889 31 C 4.846885 4.747712 5.348166 12.568945 5.340562 32 H 2.099626 2.152036 6.400913 9.769775 1.080737 33 H 3.229959 2.150793 6.133802 12.303025 3.150014 34 H 3.214703 4.975875 1.978536 8.181328 4.337533 35 H 5.108550 6.101404 3.321216 10.943638 6.142864 36 H 6.974027 8.972883 3.350899 7.706299 8.280147 37 H 6.979175 9.173083 4.068959 5.637103 8.202541 38 H 8.164635 10.402164 5.836392 3.487594 9.234557 39 H 6.665189 8.738548 4.893296 3.488201 7.544631 40 H 5.159743 7.246117 2.520735 5.647900 6.256285 41 H 4.110459 4.391618 4.985141 10.808856 4.448992 42 H 7.003772 6.004667 8.298733 14.987760 6.940109 43 H 6.625948 5.928631 7.431463 14.701759 6.849231 44 H 3.264235 3.971109 4.035034 10.905884 4.128824 45 H 2.521487 4.196608 2.733610 9.136785 3.756163 46 H 5.583323 6.871476 2.968439 9.613118 6.584647 47 H 6.623797 7.853585 3.464599 10.531459 7.699784 48 H 6.029635 6.830790 4.169475 11.308894 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956862 2.518798 1.506663 2.483359 17 C 7.216300 4.762584 4.810639 3.914175 4.677914 18 C 6.680899 4.355694 4.268617 3.669748 4.344311 19 C 10.414661 8.933247 8.936905 8.922544 9.254946 20 C 7.408182 5.334083 5.287157 4.936562 5.475497 21 C 8.397297 6.367012 6.524185 6.143351 6.765275 22 C 9.284200 7.446891 7.594049 7.342827 7.879623 23 C 9.285349 7.636664 7.628385 7.536964 7.918433 24 C 8.402688 6.804469 6.607822 6.599997 6.859488 25 C 7.418244 5.607338 5.350838 5.237085 5.548836 26 C 3.205118 2.506567 1.523982 2.531170 3.006492 27 C 3.592858 3.568771 2.536965 3.623760 3.675423 28 C 4.221184 4.698788 3.806975 4.768891 4.683817 29 C 4.521316 5.054416 4.348111 5.121329 5.137437 30 C 4.214179 4.367914 3.843129 4.414492 4.679882 31 C 3.558524 3.090519 2.553830 3.112255 3.643525 32 H 3.132467 4.460881 5.181552 6.618731 7.568325 33 H 1.081515 2.856864 3.537729 4.810496 5.840018 34 H 4.348825 2.645262 1.931025 2.509669 3.071937 35 H 4.876914 2.762398 2.165313 1.092981 2.159902 36 H 8.138809 5.719154 5.868598 4.950109 5.679086 37 H 8.632665 6.514224 6.807177 6.304171 7.042546 38 H 10.123092 8.306577 8.554142 8.274261 8.860704 39 H 8.657632 7.268978 6.957008 7.080261 7.202173 40 H 6.864922 5.126901 4.638937 4.612772 4.771686 41 H 3.906260 3.820706 2.739666 3.875078 3.819066 42 H 5.344957 6.099436 5.431047 6.173120 6.106520 43 H 4.867304 5.044427 4.688195 5.085134 5.397074 44 H 2.736065 1.091209 2.188959 2.810565 4.234380 45 H 3.312030 1.091442 2.178590 2.765463 4.188990 46 H 6.001374 4.198218 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788080 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758811 10.319619 6.777511 27 C 4.886750 7.252602 6.585456 10.596480 7.417818 28 C 6.136800 8.537812 7.935503 11.943768 8.799176 29 C 6.574815 8.974339 8.560635 12.967991 9.573815 30 C 5.854492 8.179342 7.946963 12.750329 9.092494 31 C 4.506587 6.813977 6.585664 11.490556 7.752110 32 H 6.802738 8.040505 7.144875 9.018511 7.253444 33 H 5.688132 7.593720 7.199281 11.311389 8.078088 34 H 2.489413 4.245080 3.229226 7.127259 3.829901 35 H 2.120821 4.259099 4.328715 9.803631 5.703618 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734903 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776281 4.027394 2.685768 4.597589 2.150692 41 H 4.924948 7.180557 6.337316 9.863993 6.984301 42 H 7.639954 10.041083 9.638747 13.993079 10.647231 43 H 6.488290 8.720015 8.631026 13.624692 9.850629 44 H 3.342998 5.069760 4.941475 9.816840 6.063090 45 H 2.571648 3.923350 3.505807 8.053046 4.429480 46 H 2.756881 4.791189 4.174122 8.553937 5.068636 47 H 2.695084 4.494726 4.395860 9.426961 5.581249 48 H 3.437676 5.711742 5.399181 10.229344 6.521012 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038256 9.086657 9.048545 7.955415 6.740454 27 C 8.739143 9.657212 9.422711 8.216052 7.123670 28 C 10.121051 11.043101 10.790941 9.565940 8.494032 29 C 10.854824 11.875949 11.752524 10.585828 9.433787 30 C 10.305451 11.423960 11.461828 10.391284 9.153603 31 C 8.942489 10.082146 10.175678 9.154088 7.887113 32 H 8.053445 8.508931 8.218394 7.430805 6.913927 33 H 9.089911 10.064514 10.129257 9.234720 8.168136 34 H 5.155125 6.041665 5.872948 4.756764 3.573868 35 H 6.798193 8.069739 8.394607 7.545760 6.169694 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326871 9.130275 8.762102 7.500366 6.509238 42 H 11.934126 12.945652 12.796110 11.610044 10.478227 43 H 11.013410 12.183973 12.307547 11.286135 10.016437 44 H 7.009671 8.170438 8.489825 7.732946 6.498097 45 H 5.364789 6.456123 6.741649 6.029197 4.846704 46 H 6.425430 7.411103 7.280405 6.125332 4.893932 47 H 6.780605 7.934269 8.075967 7.110794 5.798536 48 H 7.825699 8.926547 8.915967 7.805398 6.523566 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463562 6.245192 7.015552 7.070522 33 H 3.044794 3.539004 3.907032 3.884089 3.429570 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742968 4.022191 4.969731 5.021712 4.065969 36 H 7.287387 8.326591 9.605356 10.008503 9.167032 37 H 8.326585 9.166264 10.530227 11.147909 10.474818 38 H 10.060585 10.676151 12.062273 12.863725 12.365124 39 H 8.192036 8.270447 9.572209 10.686526 10.632262 40 H 5.930978 6.198388 7.549221 8.540918 8.353816 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917540 4.969180 4.034985 45 H 3.457247 4.471190 5.688342 6.113775 5.417535 46 H 3.347471 3.694249 4.800366 5.516665 5.290027 47 H 4.007625 4.731025 5.656757 5.990225 5.435537 48 H 2.667861 3.178205 3.938772 4.281104 3.911043 31 32 33 34 35 31 C 0.000000 32 H 6.376471 0.000000 33 H 2.972033 4.165193 0.000000 34 H 4.434412 4.966286 4.925172 0.000000 35 H 2.796649 7.125228 4.720382 3.515220 0.000000 36 H 7.805761 8.861672 8.518178 5.285763 5.201912 37 H 9.093293 8.518422 9.254994 5.684149 6.805441 38 H 11.009703 9.277459 10.904810 7.065703 8.938836 39 H 9.467727 7.466184 9.520623 5.037331 8.088526 40 H 7.143610 6.519851 7.581218 2.783119 5.628328 41 H 3.371841 5.124936 4.127959 3.185735 4.516326 42 H 3.388286 7.773968 4.646102 6.937072 6.028474 43 H 2.134547 7.863796 3.942483 6.556776 4.534103 44 H 2.799661 5.165071 2.694387 3.631111 2.580060 45 H 4.099121 4.604425 3.798659 2.526055 3.094564 46 H 4.288512 7.319740 6.177150 2.624157 3.062930 47 H 4.442088 8.545833 6.759369 3.894078 2.514814 48 H 3.111738 7.776607 5.647109 3.725569 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866670 10.172197 7.450037 5.536432 42 H 11.070713 12.230994 13.937770 11.671737 9.566034 43 H 9.655815 11.097070 13.091919 11.581370 9.260957 44 H 5.955801 7.009137 8.973041 8.261355 6.070404 45 H 4.829090 5.474601 7.277571 6.600961 4.538256 46 H 5.804378 6.861051 8.438317 6.353475 4.009314 47 H 5.388487 6.968892 8.867557 7.527570 5.133078 48 H 6.710692 8.105471 9.918254 8.070919 5.680741 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966489 4.506680 0.000000 45 H 4.552399 7.169195 6.066692 1.778073 0.000000 46 H 3.522738 6.479678 6.126822 4.755437 4.377615 47 H 4.896009 6.910714 6.020186 4.915416 4.848547 48 H 3.518287 5.183659 4.622081 4.442295 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928323309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000028 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000051 -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 3.33D-15 for 2786. 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 3.33D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3615 727. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000147 -0.000002883 -0.000001239 2 9 -0.000000960 -0.000001354 -0.000000283 3 9 0.000001076 0.000002892 0.000000879 4 8 0.000000467 0.000000861 0.000000244 5 7 -0.000001957 0.000000706 0.000000797 6 7 -0.000002029 0.000001354 0.000001245 7 7 -0.000002891 0.000002126 0.000001693 8 7 0.000000529 -0.000001027 -0.000000666 9 7 0.000001334 0.000001195 0.000000095 10 6 -0.000002732 0.000002342 0.000001623 11 6 -0.000002462 0.000001300 0.000001279 12 6 -0.000001481 -0.000000357 0.000000253 13 6 -0.000000156 0.000000034 -0.000000016 14 6 0.000000491 -0.000001151 -0.000000600 15 6 0.000001860 -0.000000813 -0.000000836 16 6 0.000000438 -0.000001492 -0.000000796 17 6 0.000000135 -0.000002537 -0.000001100 18 6 0.000000435 -0.000001546 -0.000000709 19 6 0.000000971 0.000000871 0.000000052 20 6 0.000000650 -0.000000927 -0.000000550 21 6 0.000000193 -0.000001478 -0.000000593 22 6 0.000000454 -0.000000928 -0.000000483 23 6 0.000001018 0.000000170 -0.000000256 24 6 0.000001368 0.000000697 0.000000031 25 6 0.000001252 0.000000197 -0.000000281 26 6 -0.000000029 0.000000409 0.000000173 27 6 0.000000523 0.000001490 0.000000452 28 6 0.000000497 0.000001858 0.000000686 29 6 0.000000089 0.000001186 0.000000428 30 6 -0.000000432 0.000000102 0.000000162 31 6 -0.000000506 -0.000000262 0.000000083 32 1 -0.000002840 0.000002937 0.000001990 33 1 -0.000002587 0.000000806 0.000001055 34 1 0.000000484 0.000000519 0.000000086 35 1 0.000000128 -0.000001766 -0.000000773 36 1 0.000000043 -0.000003272 -0.000001346 37 1 -0.000000286 -0.000002263 -0.000000867 38 1 0.000000039 -0.000001292 -0.000000563 39 1 0.000001814 0.000001575 0.000000123 40 1 0.000001526 0.000000577 -0.000000213 41 1 0.000000863 0.000002033 0.000000589 42 1 0.000000117 0.000001506 0.000000588 43 1 -0.000000816 -0.000000465 0.000000034 44 1 -0.000001862 -0.000000902 0.000000158 45 1 -0.000001457 -0.000000569 0.000000213 46 1 0.000002285 -0.000000212 -0.000000719 47 1 0.000002308 -0.000001628 -0.000001322 48 1 0.000001951 -0.000000621 -0.000000798 ------------------------------------------------------------------- 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 0.000000249 RMS 0.000000049 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 75 157 DE= -6.46D-11 DEPred=-3.15D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00235 0.00292 0.00435 0.00594 0.00692 Eigenvalues --- 0.00730 0.01030 0.01160 0.01437 0.01637 Eigenvalues --- 0.01759 0.01829 0.01935 0.02097 0.02111 Eigenvalues --- 0.02151 0.02159 0.02186 0.02189 0.02203 Eigenvalues --- 0.02206 0.02214 0.02233 0.02235 0.02255 Eigenvalues --- 0.02269 0.02273 0.02284 0.02355 0.02421 Eigenvalues --- 0.02499 0.03013 0.03342 0.03841 0.04512 Eigenvalues --- 0.04847 0.04917 0.05204 0.05555 0.05575 Eigenvalues --- 0.05671 0.05883 0.06573 0.06996 0.07237 Eigenvalues --- 0.07826 0.08199 0.08817 0.09382 0.12818 Eigenvalues --- 0.14252 0.15057 0.15491 0.15955 0.15979 Eigenvalues --- 0.15982 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16019 0.16038 0.16215 0.17751 0.17858 Eigenvalues --- 0.19005 0.20138 0.21906 0.21998 0.22312 Eigenvalues --- 0.22884 0.22977 0.23284 0.23546 0.23932 Eigenvalues --- 0.24393 0.24546 0.24644 0.24908 0.25030 Eigenvalues --- 0.25128 0.25342 0.25608 0.25801 0.27519 Eigenvalues --- 0.28003 0.29387 0.30336 0.31110 0.31378 Eigenvalues --- 0.33461 0.33904 0.34286 0.34569 0.34614 Eigenvalues --- 0.34669 0.34930 0.35017 0.35394 0.35479 Eigenvalues --- 0.35497 0.35519 0.35550 0.35583 0.35630 Eigenvalues --- 0.35829 0.35987 0.36157 0.36503 0.37512 Eigenvalues --- 0.38843 0.39883 0.40432 0.42553 0.42684 Eigenvalues --- 0.43508 0.43748 0.45687 0.45860 0.46121 Eigenvalues --- 0.46833 0.46989 0.47265 0.47538 0.48082 Eigenvalues --- 0.48694 0.49880 0.50463 0.51035 0.52450 Eigenvalues --- 0.53031 0.53722 0.54601 0.56478 0.60134 Eigenvalues --- 0.64596 0.68003 1.30071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.84295324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34851968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 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0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.973383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947509 6.664934 2 9 0 -2.011508 10.803131 2.889727 3 9 0 2.350445 9.529464 -0.057382 4 8 0 1.107028 8.410687 4.442224 5 7 0 1.134158 11.170711 5.057501 6 7 0 2.182707 10.901446 5.860911 7 7 0 2.701724 12.555622 4.412697 8 7 0 -0.483065 7.355943 6.490668 9 7 0 3.712682 4.224954 12.039353 10 6 0 3.095473 11.756058 5.439308 11 6 0 1.462200 12.152993 4.199054 12 6 0 -0.086755 10.392949 5.137921 13 6 0 -0.044993 9.172813 4.182699 14 6 0 -1.330242 8.307953 4.366116 15 6 0 -1.303565 7.079368 3.446967 16 6 0 -1.463248 7.860842 5.798749 17 6 0 -2.194695 7.255976 8.035834 18 6 0 -0.875998 7.013157 7.769674 19 6 0 2.938076 4.698256 11.320489 20 6 0 0.107475 6.424446 8.696820 21 6 0 -0.142990 6.372018 10.074300 22 6 0 0.779603 5.803814 10.938402 23 6 0 1.975765 5.285745 10.427666 24 6 0 2.242400 5.340221 9.055327 25 6 0 1.310173 5.907514 8.199277 26 6 0 0.061082 9.664467 2.744107 27 6 0 1.175298 9.353173 1.965819 28 6 0 1.265847 9.842491 0.671817 29 6 0 0.286647 10.641009 0.103423 30 6 0 -0.829846 10.957607 0.870878 31 6 0 -0.920228 10.467496 2.162845 32 1 0 4.075896 11.808839 5.890947 33 1 0 0.774547 12.537129 3.457942 34 1 0 0.973776 7.975263 5.303790 35 1 0 -2.195499 8.928238 4.118762 36 1 0 -2.751208 7.051485 8.938394 37 1 0 -1.057080 6.792579 10.479351 38 1 0 0.584400 5.766359 12.004037 39 1 0 3.171388 4.937457 8.667872 40 1 0 1.505812 5.947199 7.134013 41 1 0 1.965613 8.736369 2.373624 42 1 0 0.400013 11.002635 -0.911414 43 1 0 -1.629123 11.578415 0.483674 44 1 0 -0.935029 11.038167 4.903695 45 1 0 -0.171305 10.052923 6.171593 46 1 0 -0.415632 6.478940 3.655562 47 1 0 -2.191427 6.465180 3.611199 48 1 0 -1.283105 7.385998 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828269 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660523 4.226026 4.800437 0.000000 5 N 5.455268 3.837913 5.507728 2.827902 0.000000 6 N 5.987568 5.140919 6.077555 3.061640 1.348120 7 N 7.641786 5.254067 5.409495 4.441217 2.188838 8 N 2.555509 5.214022 7.458548 2.799465 4.384271 9 N 9.343829 12.639399 13.278724 9.056830 10.180303 10 C 7.260362 5.787028 5.977156 4.017412 2.082106 11 C 6.584031 3.950078 5.078300 3.766979 1.345147 12 C 4.072467 2.987858 5.803165 2.416293 1.449831 13 C 4.022175 2.863022 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882761 2.440620 3.840138 15 C 3.723286 3.831202 5.624519 2.928123 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272142 17 C 1.716959 6.252862 9.556526 5.014855 5.939434 18 C 2.539534 6.282290 8.832018 4.117938 5.355545 19 C 8.188716 11.525868 12.375049 8.027790 9.185413 20 C 3.984518 7.575309 9.555528 4.800610 6.068422 21 C 4.696665 8.645474 10.901269 6.118742 7.058812 22 C 6.071687 9.877482 11.715600 7.007377 7.969585 23 C 6.755367 10.156791 11.317498 6.807752 8.011229 24 C 6.293536 9.271124 10.030100 5.656639 7.155797 25 C 4.977569 7.949337 9.075964 4.519137 6.132127 26 C 5.240818 2.369259 3.620463 2.355752 2.961765 27 C 6.417433 3.621010 2.346358 2.650569 3.586590 28 C 7.575747 4.072224 1.343901 4.036242 4.584292 29 C 7.801850 3.615423 2.349607 4.946973 5.053884 30 C 6.868938 2.344342 3.607701 4.795079 4.629313 31 C 5.549075 1.353477 4.062834 3.679102 3.618569 32 H 8.065707 6.861141 6.599649 4.739242 3.123406 33 H 6.731939 3.330424 4.887434 4.255218 2.134246 34 H 4.165579 4.768276 5.749167 0.974498 3.208936 35 H 2.834422 2.249355 6.202197 3.358447 4.122684 36 H 2.452826 7.156002 10.634436 6.078566 6.864796 37 H 4.417731 8.637005 11.407213 6.614268 7.305205 38 H 6.771101 10.732123 12.757653 8.027866 8.818368 39 H 7.120636 9.729106 9.893965 5.846454 7.485889 40 H 4.918533 7.346127 8.078502 3.670631 5.633392 41 H 6.582501 4.511691 2.585902 2.263259 3.717597 42 H 8.834309 4.505986 2.589167 5.989950 6.016242 43 H 7.291831 2.556634 4.508647 5.761175 5.359276 44 H 4.094750 2.295674 6.138633 3.359554 2.079125 45 H 3.531284 3.836639 6.740427 2.705881 2.048142 46 H 4.207413 4.672467 5.544622 2.582436 5.136145 47 H 3.481090 4.401217 6.593704 3.918597 5.940818 48 H 4.619248 3.528226 4.881591 3.307315 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480349 6.441856 0.000000 9 N 9.224398 11.339663 7.628583 0.000000 10 C 1.319565 1.359512 5.768215 10.032899 0.000000 11 C 2.201651 1.320671 5.661028 11.374918 2.088868 12 C 2.435517 3.602599 3.348192 10.005481 3.474979 13 C 3.281344 4.363570 2.969789 10.016409 4.256143 14 C 4.615347 5.856757 2.477449 10.048906 5.712103 15 C 5.708722 6.853053 3.164464 10.350821 6.722529 16 C 4.747855 6.427214 1.301705 8.885667 6.006983 17 C 6.097655 8.073927 2.308075 7.753216 7.414753 18 C 5.302627 7.401913 1.381215 6.860045 6.610469 19 C 8.298020 10.464782 6.488040 1.157927 9.188342 20 C 5.691441 7.916764 2.466481 5.385890 6.925720 21 C 6.608875 8.853423 3.731779 4.830892 7.807604 22 C 7.330448 9.584691 4.877066 3.508253 8.428078 23 C 7.241144 9.463508 5.082471 2.596092 8.246357 24 C 6.413664 8.592265 4.250737 3.508555 7.413926 25 C 5.582887 7.776371 2.869319 4.832105 6.708964 26 C 3.968108 4.256284 4.434197 11.372075 4.565785 27 C 4.310889 4.309625 5.216642 11.585034 4.639618 28 C 5.374822 4.839111 6.565108 12.913736 5.453278 29 C 6.067251 5.297941 7.223643 13.977478 6.132251 30 C 5.829156 5.250725 6.683882 13.809345 6.075871 31 C 4.846876 4.747698 5.348170 12.568953 5.340548 32 H 2.099626 2.152036 6.400943 9.769858 1.080737 33 H 3.229959 2.150793 6.133816 12.303069 3.150013 34 H 3.214724 4.975896 1.978540 8.181334 4.337554 35 H 5.108554 6.101401 3.321217 10.943640 6.142865 36 H 6.973996 8.972844 3.350900 7.706303 8.280114 37 H 6.979183 9.173089 4.068963 5.637104 8.202552 38 H 8.164662 10.402192 5.836394 3.487596 9.234590 39 H 6.665260 8.738624 4.893293 3.488200 7.544714 40 H 5.159800 7.246173 2.520731 5.647899 6.256348 41 H 4.110457 4.391624 4.985143 10.808859 4.448991 42 H 7.003758 6.004648 8.298736 14.987765 6.940089 43 H 6.625935 5.928607 7.431467 14.701768 6.849210 44 H 3.264235 3.971111 4.035037 10.905902 4.128825 45 H 2.521486 4.196608 2.733624 9.136804 3.756162 46 H 5.583322 6.871478 2.968418 9.613083 6.584647 47 H 6.623799 7.853585 3.464578 10.531424 7.699785 48 H 6.029634 6.830789 4.169462 11.308867 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754994 2.547380 1.559964 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435055 2.956854 2.518796 1.506663 2.483360 17 C 7.216269 4.762553 4.810627 3.914175 4.677927 18 C 6.680899 4.355689 4.268616 3.669747 4.344306 19 C 10.414708 8.933268 8.936913 8.922542 9.254921 20 C 7.408200 5.334089 5.287160 4.936560 5.475483 21 C 8.397310 6.367016 6.524188 6.143352 6.765266 22 C 9.284225 7.446900 7.594053 7.342827 7.879609 23 C 9.285389 7.636682 7.628392 7.536962 7.918411 24 C 8.402736 6.804491 6.607832 6.599993 6.859461 25 C 7.418282 5.607356 5.350847 5.237081 5.548813 26 C 3.205115 2.506568 1.523982 2.531171 3.006495 27 C 3.592860 3.568772 2.536965 3.623760 3.675425 28 C 4.221181 4.698789 3.806975 4.768892 4.683822 29 C 4.521306 5.054416 4.348111 5.121331 5.137445 30 C 4.214164 4.367914 3.843129 4.414493 4.679891 31 C 3.558512 3.090519 2.553830 3.112256 3.643533 32 H 3.132467 4.460881 5.181551 6.618734 7.568325 33 H 1.081515 2.856865 3.537731 4.810493 5.840020 34 H 4.348842 2.645268 1.931026 2.509664 3.071921 35 H 4.876910 2.762401 2.165313 1.092981 2.159902 36 H 8.138767 5.719116 5.868583 4.950109 5.679104 37 H 8.632667 6.514221 6.807177 6.304174 7.042544 38 H 10.123112 8.306584 8.554146 8.274261 8.860692 39 H 8.657691 7.269006 6.957020 7.080256 7.202141 40 H 6.864966 5.126924 4.638948 4.612766 4.771657 41 H 3.906268 3.820708 2.739666 3.875077 3.819063 42 H 5.344946 6.099436 5.431047 6.173121 6.106529 43 H 4.867286 5.044427 4.688195 5.085136 5.397084 44 H 2.736067 1.091209 2.188960 2.810561 4.234379 45 H 3.312030 1.091442 2.178588 2.765465 4.188989 46 H 6.001376 4.198215 2.769873 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239791 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024272 2.501931 3.721214 1.401047 22 C 5.973089 4.402287 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438165 2.789798 24 C 5.539916 4.939362 3.765107 2.455003 2.421152 25 C 4.155706 3.758878 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758810 10.319626 6.777513 27 C 4.886749 7.252597 6.585455 10.596485 7.417820 28 C 6.136800 8.537807 7.935503 11.943773 8.799178 29 C 6.574815 8.974332 8.560634 12.967997 9.573817 30 C 5.854490 8.179332 7.946962 12.750336 9.092496 31 C 4.506585 6.813965 6.585662 11.490565 7.752113 32 H 6.802742 8.040486 7.144889 9.018589 7.253480 33 H 5.688124 7.593686 7.199278 11.311429 8.078101 34 H 2.489410 4.245073 3.229226 7.127265 3.829904 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601516 2.936598 37 H 4.818111 2.734900 2.724664 4.588570 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776279 4.027397 2.685768 4.597588 2.150692 41 H 4.924948 7.180554 6.337316 9.863997 6.984302 42 H 7.639954 10.041077 9.638747 13.993085 10.647233 43 H 6.488288 8.720004 8.631024 13.624700 9.850632 44 H 3.342982 5.069716 4.941460 9.816855 6.063088 45 H 2.571642 3.923317 3.505800 8.053064 4.429485 46 H 2.756882 4.791203 4.174116 8.553905 5.068618 47 H 2.695086 4.494748 4.395855 9.426928 5.581232 48 H 3.437677 5.711754 5.399177 10.229320 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086660 9.048552 7.955423 6.740461 27 C 8.739143 9.657213 9.422715 8.216059 7.123676 28 C 10.121052 11.043103 10.790945 9.565947 8.494037 29 C 10.854826 11.875952 11.752529 10.585835 9.433792 30 C 10.305453 11.423964 11.461835 10.391291 9.153609 31 C 8.942492 10.082151 10.175685 9.154096 7.887119 32 H 8.053475 8.508976 8.218462 7.430884 6.913990 33 H 9.089921 10.064534 10.129291 9.234761 8.168167 34 H 5.155126 6.041668 5.872954 4.756773 3.573877 35 H 6.798198 8.069744 8.394609 7.545760 6.169694 36 H 2.924853 4.245391 5.261183 5.279983 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130275 8.762105 7.500373 6.509244 42 H 11.934127 12.945655 12.796115 11.610050 10.478233 43 H 11.013413 12.183978 12.307554 11.286142 10.016443 44 H 7.009667 8.170441 8.489836 7.732962 6.498107 45 H 5.364791 6.456131 6.741665 6.029217 4.846720 46 H 6.425415 7.411082 7.280376 6.125298 4.893902 47 H 6.780593 7.934250 8.075937 7.110758 5.798504 48 H 7.825690 8.926533 8.915946 7.805372 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533504 5.463552 6.245176 7.015531 7.070502 33 H 3.044795 3.539012 3.907038 3.884085 3.429558 34 H 3.199750 3.616807 5.002701 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021710 4.065967 36 H 7.287375 8.326584 9.605349 10.008494 9.167018 37 H 8.326585 9.166263 10.530226 11.147909 10.474819 38 H 10.060587 10.676152 12.062273 12.863727 12.365128 39 H 8.192047 8.270456 9.572217 10.686535 10.632272 40 H 5.930987 6.198397 7.549229 8.540925 8.353822 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746472 3.990463 4.917549 4.969189 4.034993 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347475 3.694252 4.800373 5.516675 5.290037 47 H 4.007628 4.731027 5.656761 5.990233 5.435546 48 H 2.667865 3.178205 3.938777 4.281114 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376457 0.000000 33 H 2.972023 4.165192 0.000000 34 H 4.434412 4.966308 4.925188 0.000000 35 H 2.796648 7.125229 4.720376 3.515218 0.000000 36 H 7.805746 8.861642 8.518133 5.285756 5.201910 37 H 9.093295 8.518437 9.254993 5.684149 6.805449 38 H 11.009707 9.277499 10.904826 7.065705 8.938842 39 H 9.467737 7.466281 9.520674 5.037342 8.088524 40 H 7.143617 6.519921 7.581255 2.783132 5.628325 41 H 3.371841 5.124932 4.127973 3.185733 4.516323 42 H 3.388286 7.773944 4.646098 6.937071 6.028472 43 H 2.134547 7.863774 3.942466 6.556776 4.534102 44 H 2.799668 5.165072 2.694390 3.631115 2.580059 45 H 4.099123 4.604424 3.798660 2.526057 3.094574 46 H 4.288520 7.319740 6.177154 2.624136 3.062930 47 H 4.442095 8.545834 6.759368 3.894063 2.514814 48 H 3.111749 7.776603 5.647113 3.725554 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709140 2.464194 0.000000 39 H 6.294398 4.960129 4.302277 0.000000 40 H 4.753678 4.298182 4.959722 2.479203 0.000000 41 H 8.257326 8.866668 10.172196 7.450046 5.536442 42 H 11.070705 12.230995 13.937772 11.671745 9.566041 43 H 9.655799 11.097073 13.091923 11.581379 9.260963 44 H 5.955748 7.009126 8.973042 8.261377 6.070418 45 H 4.829049 5.474597 7.277577 6.600985 4.538275 46 H 5.804398 6.861043 8.438298 6.353435 4.009279 47 H 5.388516 6.968890 8.867542 7.527527 5.133040 48 H 6.710708 8.105470 9.918242 8.070887 5.680714 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484781 5.966498 4.506687 0.000000 45 H 4.552395 7.169195 6.066695 1.778073 0.000000 46 H 3.522738 6.479689 6.126833 4.755434 4.377608 47 H 4.896006 6.910723 6.020197 4.915413 4.848546 48 H 3.518282 5.183669 4.622096 4.442300 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929229690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000037 0.000012 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000057 -0.000003029 -0.000001310 2 9 -0.000001003 -0.000001320 -0.000000218 3 9 0.000001032 0.000002896 0.000000905 4 8 0.000000314 0.000000827 0.000000204 5 7 -0.000001869 0.000000636 0.000000856 6 7 -0.000002155 0.000001332 0.000000850 7 7 -0.000002754 0.000002010 0.000001537 8 7 0.000000641 -0.000000903 -0.000000304 9 7 0.000001214 0.000001282 0.000000126 10 6 -0.000002700 0.000002413 0.000001926 11 6 -0.000002647 0.000001311 0.000001448 12 6 -0.000001443 -0.000000306 0.000000345 13 6 0.000000090 0.000000159 -0.000000056 14 6 0.000000517 -0.000001210 -0.000000643 15 6 0.000001986 -0.000000868 -0.000000831 16 6 0.000000366 -0.000001471 -0.000000793 17 6 0.000000222 -0.000002700 -0.000001165 18 6 0.000000476 -0.000001513 -0.000000843 19 6 0.000001415 0.000000627 0.000000178 20 6 0.000000658 -0.000000969 -0.000000462 21 6 0.000000232 -0.000001386 -0.000000863 22 6 0.000000439 -0.000000950 -0.000000484 23 6 0.000000734 0.000000310 -0.000000241 24 6 0.000001445 0.000000730 -0.000000112 25 6 0.000000959 0.000000211 -0.000000217 26 6 -0.000000106 0.000000433 0.000000286 27 6 0.000000534 0.000001509 0.000000387 28 6 0.000000499 0.000001834 0.000000652 29 6 0.000000038 0.000001187 0.000000509 30 6 -0.000000403 0.000000086 0.000000077 31 6 -0.000000414 -0.000000297 0.000000094 32 1 -0.000002807 0.000002950 0.000001979 33 1 -0.000002621 0.000000760 0.000001016 34 1 0.000000507 0.000000586 0.000000117 35 1 0.000000091 -0.000001708 -0.000000782 36 1 0.000000075 -0.000003319 -0.000001363 37 1 -0.000000304 -0.000002251 -0.000000898 38 1 0.000000078 -0.000001324 -0.000000558 39 1 0.000001829 0.000001590 0.000000177 40 1 0.000001498 0.000000604 -0.000000202 41 1 0.000000880 0.000002026 0.000000588 42 1 0.000000119 0.000001505 0.000000597 43 1 -0.000000785 -0.000000463 0.000000032 44 1 -0.000001809 -0.000000849 0.000000038 45 1 -0.000001489 -0.000000556 0.000000219 46 1 0.000002208 -0.000000191 -0.000000730 47 1 0.000002217 -0.000001656 -0.000001305 48 1 0.000001946 -0.000000575 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000062 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 75 107 158 DE= 2.23D-11 DEPred=-1.97D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00251 0.00435 0.00602 0.00693 Eigenvalues --- 0.00728 0.01035 0.01157 0.01443 0.01636 Eigenvalues --- 0.01759 0.01829 0.01936 0.02097 0.02113 Eigenvalues --- 0.02151 0.02158 0.02187 0.02191 0.02203 Eigenvalues --- 0.02207 0.02214 0.02233 0.02235 0.02255 Eigenvalues --- 0.02269 0.02273 0.02284 0.02357 0.02429 Eigenvalues --- 0.02499 0.03012 0.03339 0.03850 0.04511 Eigenvalues --- 0.04857 0.04925 0.05217 0.05556 0.05579 Eigenvalues --- 0.05671 0.05879 0.06577 0.06999 0.07268 Eigenvalues --- 0.07834 0.08297 0.08816 0.09389 0.12814 Eigenvalues --- 0.14289 0.15089 0.15488 0.15956 0.15978 Eigenvalues --- 0.15985 0.15996 0.16001 0.16004 0.16010 Eigenvalues --- 0.16020 0.16039 0.16219 0.17783 0.17869 Eigenvalues --- 0.19077 0.20169 0.21905 0.22001 0.22199 Eigenvalues --- 0.22883 0.22974 0.23317 0.23557 0.23926 Eigenvalues --- 0.24375 0.24552 0.24638 0.24909 0.25026 Eigenvalues --- 0.25134 0.25340 0.25606 0.25801 0.27518 Eigenvalues --- 0.27960 0.29399 0.30337 0.31061 0.31415 Eigenvalues --- 0.33467 0.33873 0.34264 0.34569 0.34614 Eigenvalues --- 0.34669 0.34925 0.35007 0.35396 0.35481 Eigenvalues --- 0.35499 0.35517 0.35549 0.35582 0.35640 Eigenvalues --- 0.35831 0.35987 0.36158 0.36456 0.37528 Eigenvalues --- 0.38853 0.39934 0.40462 0.42553 0.42685 Eigenvalues --- 0.43560 0.43723 0.45680 0.45862 0.46129 Eigenvalues --- 0.46879 0.46982 0.47258 0.47531 0.48080 Eigenvalues --- 0.48754 0.49857 0.50626 0.51097 0.52431 Eigenvalues --- 0.53013 0.53726 0.54694 0.56483 0.60128 Eigenvalues --- 0.64599 0.67958 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.74894819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31760453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 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0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000021 0.000004 NO Predicted change in Energy=-1.377674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947461 6.664918 2 9 0 -2.011507 10.803141 2.889734 3 9 0 2.350432 9.529460 -0.057390 4 8 0 1.107022 8.410681 4.442218 5 7 0 1.134173 11.170698 5.057505 6 7 0 2.182717 10.901422 5.860917 7 7 0 2.701752 12.555597 4.412708 8 7 0 -0.483064 7.355956 6.490671 9 7 0 3.712693 4.224994 12.039364 10 6 0 3.095492 11.756028 5.439320 11 6 0 1.462226 12.152980 4.199062 12 6 0 -0.086748 10.392948 5.137921 13 6 0 -0.044995 9.172814 4.182698 14 6 0 -1.330247 8.307960 4.366117 15 6 0 -1.303581 7.079379 3.446961 16 6 0 -1.463252 7.860840 5.798746 17 6 0 -2.194708 7.255931 8.035818 18 6 0 -0.876003 7.013147 7.769669 19 6 0 2.938085 4.698289 11.320497 20 6 0 0.107474 6.424449 8.696819 21 6 0 -0.142997 6.372013 10.074296 22 6 0 0.779599 5.803818 10.938402 23 6 0 1.975771 5.285768 10.427670 24 6 0 2.242413 5.340253 9.055334 25 6 0 1.310182 5.907536 8.199281 26 6 0 0.061078 9.664470 2.744107 27 6 0 1.175291 9.353173 1.965816 28 6 0 1.265838 9.842491 0.671813 29 6 0 0.286638 10.641011 0.103423 30 6 0 -0.829851 10.957613 0.870881 31 6 0 -0.920230 10.467503 2.162849 32 1 0 4.075914 11.808800 5.890962 33 1 0 0.774577 12.537123 3.457949 34 1 0 0.973775 7.975265 5.303789 35 1 0 -2.195502 8.928251 4.118768 36 1 0 -2.751224 7.051418 8.938371 37 1 0 -1.057096 6.792561 10.479343 38 1 0 0.584390 5.766356 12.004036 39 1 0 3.171409 4.937504 8.667883 40 1 0 1.505826 5.947228 7.134018 41 1 0 1.965606 8.736366 2.373618 42 1 0 0.400002 11.002637 -0.911416 43 1 0 -1.629127 11.578424 0.483679 44 1 0 -0.935014 11.038176 4.903691 45 1 0 -0.171307 10.052924 6.171593 46 1 0 -0.415652 6.478944 3.655551 47 1 0 -2.191448 6.465197 3.611192 48 1 0 -1.283123 7.386015 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828289 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660530 4.226026 4.800438 0.000000 5 N 5.455305 3.837921 5.507731 2.827898 0.000000 6 N 5.987598 5.140925 6.077563 3.061637 1.348119 7 N 7.641824 5.254081 5.409502 4.441212 2.188838 8 N 2.555509 5.214017 7.458547 2.799461 4.384253 9 N 9.343828 12.639391 13.278726 9.056827 10.180271 10 C 7.260395 5.787039 5.977168 4.017408 2.082106 11 C 6.584071 3.950092 5.078302 3.766974 1.345147 12 C 4.072505 2.987859 5.803164 2.416294 1.449831 13 C 4.022190 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882760 2.440620 3.840137 15 C 3.723263 3.831196 5.624516 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957838 4.272144 17 C 1.716959 6.252874 9.556528 5.014861 5.939460 18 C 2.539534 6.282292 8.832019 4.117939 5.355546 19 C 8.188716 11.525860 12.375050 8.027788 9.185382 20 C 3.984517 7.575306 9.555528 4.800609 6.068409 21 C 4.696665 8.645471 10.901272 6.118744 7.058806 22 C 6.071687 9.877477 11.715603 7.007378 7.969571 23 C 6.755366 10.156784 11.317499 6.807749 8.011202 24 C 6.293535 9.271117 10.030097 5.656631 7.155761 25 C 4.977567 7.949331 9.075961 4.519130 6.132097 26 C 5.240829 2.369259 3.620463 2.355752 2.961767 27 C 6.417440 3.621010 2.346358 2.650570 3.586590 28 C 7.575752 4.072224 1.343901 4.036242 4.584295 29 C 7.801857 3.615423 2.349607 4.946973 5.053891 30 C 6.868949 2.344342 3.607701 4.795079 4.629321 31 C 5.549089 1.353477 4.062833 3.679102 3.618576 32 H 8.065737 6.861153 6.599664 4.739239 3.123406 33 H 6.731982 3.330440 4.887429 4.255211 2.134246 34 H 4.165587 4.768275 5.749169 0.974499 3.208921 35 H 2.834426 2.249354 6.202198 3.358447 4.122685 36 H 2.452827 7.156019 10.634439 6.078573 6.864830 37 H 4.417730 8.637003 11.407217 6.614272 7.305208 38 H 6.771102 10.732119 12.757658 8.027870 8.818359 39 H 7.120635 9.729097 9.893960 5.846443 7.485844 40 H 4.918531 7.346120 8.078495 3.670618 5.633353 41 H 6.582506 4.511692 2.585901 2.263260 3.717594 42 H 8.834315 4.505986 2.589167 5.989950 6.016250 43 H 7.291843 2.556634 4.508647 5.761175 5.359287 44 H 4.094803 2.295671 6.138624 3.359553 2.079124 45 H 3.531322 3.836634 6.740431 2.705887 2.048143 46 H 4.207389 4.672462 5.544618 2.582439 5.136145 47 H 3.481054 4.401209 6.593699 3.918599 5.940818 48 H 4.619228 3.528218 4.881587 3.307316 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480325 6.441836 0.000000 9 N 9.224354 11.339613 7.628584 0.000000 10 C 1.319565 1.359512 5.768192 10.032845 0.000000 11 C 2.201651 1.320671 5.661013 11.374880 2.088868 12 C 2.435517 3.602599 3.348182 10.005465 3.474979 13 C 3.281343 4.363571 2.969784 10.016403 4.256143 14 C 4.615343 5.856758 2.477451 10.048909 5.712102 15 C 5.708720 6.853053 3.164477 10.350841 6.722528 16 C 4.747852 6.427217 1.301705 8.885668 6.006982 17 C 6.097675 8.073952 2.308074 7.753215 7.414774 18 C 5.302621 7.401910 1.381215 6.860045 6.610462 19 C 8.297979 10.464735 6.488041 1.157927 9.188291 20 C 5.691420 7.916746 2.466481 5.385890 6.925697 21 C 6.608862 8.853411 3.731777 4.830892 7.807588 22 C 7.330427 9.584668 4.877065 3.508253 8.428052 23 C 7.241107 9.463468 5.082471 2.596093 8.246312 24 C 6.413615 8.592215 4.250739 3.508555 7.413870 25 C 5.582845 7.776331 2.869321 4.832105 6.708917 26 C 3.968111 4.256290 4.434193 11.372070 4.565791 27 C 4.310893 4.309628 5.216640 11.585033 4.639625 28 C 5.374831 4.839121 6.565106 12.913736 5.453291 29 C 6.067263 5.297958 7.223640 13.977475 6.132269 30 C 5.829167 5.250744 6.683879 13.809340 6.075888 31 C 4.846884 4.747711 5.348166 12.568948 5.340560 32 H 2.099626 2.152036 6.400918 9.769794 1.080737 33 H 3.229959 2.150793 6.133804 12.303035 3.150014 34 H 3.214705 4.975879 1.978538 8.181331 4.337536 35 H 5.108551 6.101405 3.321216 10.943639 6.142866 36 H 6.974025 8.972879 3.350899 7.706299 8.280145 37 H 6.979182 9.173090 4.068960 5.637104 8.202550 38 H 8.164647 10.402176 5.836393 3.487595 9.234570 39 H 6.665199 8.738560 4.893295 3.488200 7.544643 40 H 5.159749 7.246124 2.520733 5.647900 6.256292 41 H 4.110458 4.391620 4.985142 10.808859 4.448992 42 H 7.003771 6.004668 8.298733 14.987763 6.940109 43 H 6.625948 5.928630 7.431463 14.701762 6.849230 44 H 3.264235 3.971108 4.035035 10.905891 4.128824 45 H 2.521487 4.196608 2.733613 9.136791 3.756163 46 H 5.583321 6.871478 2.968434 9.613108 6.584647 47 H 6.623796 7.853586 3.464596 10.531451 7.699784 48 H 6.029633 6.830789 4.169472 11.308887 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956861 2.518798 1.506663 2.483359 17 C 7.216297 4.762581 4.810638 3.914175 4.677915 18 C 6.680900 4.355695 4.268618 3.669747 4.344309 19 C 10.414673 8.933253 8.936908 8.922544 9.254939 20 C 7.408187 5.334085 5.287158 4.936561 5.475493 21 C 8.397303 6.367016 6.524188 6.143352 6.765272 22 C 9.284209 7.446896 7.594052 7.342827 7.879619 23 C 9.285358 7.636669 7.628387 7.536964 7.918428 24 C 8.402697 6.804473 6.607824 6.599996 6.859481 25 C 7.418250 5.607341 5.350840 5.237084 5.548831 26 C 3.205119 2.506567 1.523982 2.531170 3.006492 27 C 3.592860 3.568771 2.536965 3.623760 3.675423 28 C 4.221186 4.698788 3.806975 4.768891 4.683817 29 C 4.521318 5.054416 4.348111 5.121329 5.137438 30 C 4.214179 4.367914 3.843129 4.414491 4.679883 31 C 3.558524 3.090518 2.553830 3.112255 3.643527 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537730 4.810496 5.840020 34 H 4.348828 2.645262 1.931025 2.509668 3.071933 35 H 4.876915 2.762400 2.165313 1.092981 2.159902 36 H 8.138805 5.719150 5.868596 4.950109 5.679087 37 H 8.632670 6.514227 6.807179 6.304172 7.042544 38 H 10.123101 8.306583 8.554146 8.274261 8.860700 39 H 8.657641 7.268982 6.957010 7.080260 7.202166 40 H 6.864927 5.126903 4.638937 4.612770 4.771680 41 H 3.906263 3.820706 2.739666 3.875078 3.819065 42 H 5.344959 6.099436 5.431047 6.173119 6.106521 43 H 4.867304 5.044428 4.688195 5.085134 5.397075 44 H 2.736064 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178590 2.765463 4.188990 46 H 6.001376 4.198218 2.769875 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722141 1.400446 26 C 3.861022 6.236332 5.758811 10.319622 6.777512 27 C 4.886750 7.252602 6.585456 10.596483 7.417820 28 C 6.136800 8.537811 7.935504 11.943772 8.799178 29 C 6.574814 8.974338 8.560635 12.967994 9.573816 30 C 5.854490 8.179340 7.946963 12.750332 9.092495 31 C 4.506586 6.813975 6.585663 11.490559 7.752111 32 H 6.802739 8.040504 7.144879 9.018529 7.253453 33 H 5.688131 7.593716 7.199281 11.311399 8.078092 34 H 2.489413 4.245079 3.229227 7.127262 3.829903 35 H 2.120821 4.259100 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601513 2.936595 37 H 4.818108 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673579 3.405810 40 H 3.776280 4.027394 2.685767 4.597589 2.150692 41 H 4.924949 7.180558 6.337317 9.863997 6.984303 42 H 7.639953 10.041081 9.638747 13.993083 10.647232 43 H 6.488288 8.720013 8.631025 13.624695 9.850630 44 H 3.342997 5.069756 4.941475 9.816846 6.063092 45 H 2.571648 3.923347 3.505808 8.053052 4.429483 46 H 2.756881 4.791189 4.174118 8.553929 5.068631 47 H 2.695085 4.494728 4.395859 9.426954 5.581245 48 H 3.437676 5.711743 5.399179 10.229338 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086659 9.048548 7.955417 6.740455 27 C 8.739145 9.657215 9.422714 8.216054 7.123672 28 C 10.121053 11.043104 10.790944 9.565943 8.494033 29 C 10.854826 11.875952 11.752527 10.585830 9.433788 30 C 10.305453 11.423962 11.461830 10.391285 9.153604 31 C 8.942490 10.082148 10.175680 9.154090 7.887113 32 H 8.053456 8.508945 8.218410 7.430819 6.913937 33 H 9.089916 10.064521 10.129265 9.234727 8.168141 34 H 5.155127 6.041668 5.872950 4.756766 3.573870 35 H 6.798194 8.069740 8.394608 7.545760 6.169694 36 H 2.924853 4.245390 5.261179 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130278 8.762106 7.500369 6.509241 42 H 11.934127 12.945655 12.796113 11.610046 10.478229 43 H 11.013412 12.183976 12.307549 11.286136 10.016438 44 H 7.009674 8.170443 8.489830 7.732949 6.498099 45 H 5.364793 6.456128 6.741655 6.029202 4.846707 46 H 6.425424 7.411096 7.280397 6.125323 4.893924 47 H 6.780601 7.934264 8.075960 7.110787 5.798531 48 H 7.825695 8.926543 8.915961 7.805392 6.523560 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533511 5.463560 6.245191 7.015551 7.070520 33 H 3.044796 3.539007 3.907036 3.884092 3.429572 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022190 4.969729 5.021710 4.065967 36 H 7.287385 8.326591 9.605355 10.008501 9.167029 37 H 8.326587 9.166266 10.530229 11.147911 10.474819 38 H 10.060588 10.676155 12.062276 12.863729 12.365127 39 H 8.192038 8.270449 9.572211 10.686528 10.632264 40 H 5.930978 6.198389 7.549222 8.540919 8.353815 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917540 4.969180 4.034985 45 H 3.457247 4.471190 5.688343 6.113776 5.417535 46 H 3.347474 3.694251 4.800369 5.516668 5.290030 47 H 4.007626 4.731025 5.656756 5.990224 5.435536 48 H 2.667861 3.178203 3.938771 4.281105 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972033 4.165193 0.000000 34 H 4.434412 4.966289 4.925175 0.000000 35 H 2.796647 7.125229 4.720382 3.515220 0.000000 36 H 7.805759 8.861670 8.518172 5.285763 5.201913 37 H 9.093295 8.518432 9.254998 5.684152 6.805443 38 H 11.009706 9.277475 10.904818 7.065706 8.938838 39 H 9.467728 7.466198 9.520631 5.037332 8.088525 40 H 7.143610 6.519859 7.581222 2.783119 5.628327 41 H 3.371841 5.124935 4.127962 3.185735 4.516325 42 H 3.388286 7.773967 4.646106 6.937072 6.028472 43 H 2.134547 7.863795 3.942484 6.556776 4.534101 44 H 2.799661 5.165071 2.694385 3.631112 2.580062 45 H 4.099121 4.604426 3.798658 2.526056 3.094567 46 H 4.288515 7.319740 6.177153 2.624152 3.062930 47 H 4.442088 8.545833 6.759369 3.894076 2.514813 48 H 3.111740 7.776604 5.647111 3.725564 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709141 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866673 10.172201 7.450040 5.536434 42 H 11.070711 12.230996 13.937773 11.671739 9.566034 43 H 9.655811 11.097072 13.091922 11.581371 9.260956 44 H 5.955796 7.009140 8.973047 8.261359 6.070405 45 H 4.829086 5.474605 7.277577 6.600965 4.538257 46 H 5.804378 6.861046 8.438310 6.353466 4.009306 47 H 5.388491 6.968889 8.867552 7.527563 5.133072 48 H 6.710694 8.105469 9.918250 8.070911 5.680734 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966489 4.506680 0.000000 45 H 4.552399 7.169195 6.066692 1.778074 0.000000 46 H 3.522740 6.479681 6.126825 4.755438 4.377614 47 H 4.896008 6.910713 6.020186 4.915417 4.848547 48 H 3.518284 5.183659 4.622084 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927212139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000027 -0.000010 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 3.55D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2589. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1637 131. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000185 -0.000002859 -0.000001202 2 9 -0.000000962 -0.000001335 -0.000000291 3 9 0.000001078 0.000002899 0.000000887 4 8 0.000000505 0.000000870 0.000000241 5 7 -0.000002094 0.000000882 0.000000757 6 7 -0.000001849 0.000001334 0.000001446 7 7 -0.000003124 0.000002142 0.000001805 8 7 0.000000507 -0.000000995 -0.000000807 9 7 0.000001274 0.000001233 0.000000116 10 6 -0.000002634 0.000002251 0.000001531 11 6 -0.000002363 0.000001306 0.000001030 12 6 -0.000001544 -0.000000388 0.000000244 13 6 -0.000000222 -0.000000071 0.000000001 14 6 0.000000516 -0.000001118 -0.000000544 15 6 0.000001810 -0.000000831 -0.000000886 16 6 0.000000439 -0.000001522 -0.000000806 17 6 0.000000112 -0.000002541 -0.000001107 18 6 0.000000417 -0.000001543 -0.000000562 19 6 0.000001188 0.000000745 0.000000099 20 6 0.000000654 -0.000000920 -0.000000608 21 6 0.000000187 -0.000001452 -0.000000566 22 6 0.000000280 -0.000000810 -0.000000437 23 6 0.000000978 0.000000196 -0.000000254 24 6 0.000001365 0.000000689 -0.000000134 25 6 0.000001264 0.000000168 -0.000000298 26 6 0.000000007 0.000000382 0.000000135 27 6 0.000000499 0.000001481 0.000000493 28 6 0.000000503 0.000001859 0.000000659 29 6 0.000000118 0.000001184 0.000000425 30 6 -0.000000456 0.000000104 0.000000211 31 6 -0.000000507 -0.000000260 0.000000028 32 1 -0.000002836 0.000002929 0.000002016 33 1 -0.000002553 0.000000798 0.000001122 34 1 0.000000503 0.000000524 0.000000089 35 1 0.000000151 -0.000001767 -0.000000741 36 1 0.000000020 -0.000003259 -0.000001364 37 1 -0.000000249 -0.000002272 -0.000000845 38 1 0.000000051 -0.000001266 -0.000000528 39 1 0.000001836 0.000001531 0.000000118 40 1 0.000001540 0.000000538 -0.000000195 41 1 0.000000856 0.000002037 0.000000591 42 1 0.000000123 0.000001515 0.000000585 43 1 -0.000000824 -0.000000459 0.000000035 44 1 -0.000001871 -0.000000908 0.000000189 45 1 -0.000001445 -0.000000563 0.000000186 46 1 0.000002286 -0.000000203 -0.000000720 47 1 0.000002329 -0.000001618 -0.000001327 48 1 0.000001952 -0.000000639 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 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 0.000000456 RMS 0.000000086 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 75 159 DE= 2.09D-11 DEPred=-1.38D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00255 0.00435 0.00508 0.00666 Eigenvalues --- 0.00727 0.01019 0.01179 0.01461 0.01642 Eigenvalues --- 0.01761 0.01830 0.01938 0.02097 0.02107 Eigenvalues --- 0.02150 0.02159 0.02188 0.02191 0.02203 Eigenvalues --- 0.02206 0.02214 0.02234 0.02236 0.02255 Eigenvalues --- 0.02268 0.02273 0.02287 0.02357 0.02419 Eigenvalues --- 0.02499 0.03012 0.03334 0.03852 0.04515 Eigenvalues --- 0.04857 0.04906 0.05195 0.05558 0.05579 Eigenvalues --- 0.05674 0.05876 0.06578 0.06980 0.07221 Eigenvalues --- 0.07838 0.08500 0.08843 0.09479 0.12831 Eigenvalues --- 0.14262 0.15093 0.15503 0.15956 0.15978 Eigenvalues --- 0.15988 0.15997 0.16001 0.16005 0.16010 Eigenvalues --- 0.16021 0.16037 0.16220 0.17790 0.17864 Eigenvalues --- 0.18985 0.20064 0.21902 0.22000 0.22419 Eigenvalues --- 0.22897 0.22989 0.23270 0.23593 0.23933 Eigenvalues --- 0.24377 0.24547 0.24692 0.24920 0.25027 Eigenvalues --- 0.25152 0.25345 0.25611 0.25802 0.27601 Eigenvalues --- 0.28102 0.29384 0.30375 0.31234 0.31420 Eigenvalues --- 0.33466 0.33969 0.34325 0.34570 0.34614 Eigenvalues --- 0.34697 0.34933 0.35043 0.35396 0.35480 Eigenvalues --- 0.35499 0.35523 0.35550 0.35585 0.35641 Eigenvalues --- 0.35829 0.35989 0.36157 0.36679 0.37506 Eigenvalues --- 0.38918 0.39880 0.40472 0.42554 0.42688 Eigenvalues --- 0.43575 0.43742 0.45671 0.45862 0.46146 Eigenvalues --- 0.46851 0.46983 0.47279 0.47559 0.48080 Eigenvalues --- 0.48728 0.49918 0.50650 0.51350 0.52585 Eigenvalues --- 0.53014 0.53726 0.54701 0.56534 0.60128 Eigenvalues --- 0.64607 0.68078 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.43454977D-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= 2.34029009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 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D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000299 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.575425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947553 6.664949 2 9 0 -2.011513 10.803116 2.889712 3 9 0 2.350467 9.529471 -0.057365 4 8 0 1.107035 8.410705 4.442237 5 7 0 1.134132 11.170733 5.057503 6 7 0 2.182687 10.901480 5.860910 7 7 0 2.701685 12.555653 4.412686 8 7 0 -0.483064 7.355931 6.490665 9 7 0 3.712670 4.224902 12.039335 10 6 0 3.095447 11.756094 5.439298 11 6 0 1.462165 12.153013 4.199049 12 6 0 -0.086770 10.392955 5.137923 13 6 0 -0.044992 9.172818 4.182703 14 6 0 -1.330234 8.307947 4.366116 15 6 0 -1.303538 7.079356 3.446974 16 6 0 -1.463244 7.860844 5.798750 17 6 0 -2.194682 7.256015 8.035848 18 6 0 -0.875993 7.013165 7.769678 19 6 0 2.938066 4.698215 11.320475 20 6 0 0.107476 6.424441 8.696819 21 6 0 -0.142966 6.372054 10.074305 22 6 0 0.779624 5.803838 10.938404 23 6 0 1.975758 5.285716 10.427656 24 6 0 2.242370 5.340151 9.055311 25 6 0 1.310148 5.907456 8.199266 26 6 0 0.061087 9.664468 2.744110 27 6 0 1.175309 9.353179 1.965830 28 6 0 1.265863 9.842494 0.671826 29 6 0 0.286661 10.641003 0.103425 30 6 0 -0.829839 10.957595 0.870871 31 6 0 -0.920226 10.467488 2.162839 32 1 0 4.075870 11.808885 5.890933 33 1 0 0.774505 12.537144 3.457941 34 1 0 0.973778 7.975268 5.303796 35 1 0 -2.195495 8.928222 4.118752 36 1 0 -2.751191 7.051542 8.938415 37 1 0 -1.057034 6.792656 10.479363 38 1 0 0.584439 5.766415 12.004043 39 1 0 3.171338 4.937346 8.667849 40 1 0 1.505768 5.947111 7.133997 41 1 0 1.965627 8.736382 2.373642 42 1 0 0.400032 11.002627 -0.911414 43 1 0 -1.629118 11.578396 0.483660 44 1 0 -0.935053 11.038161 4.903698 45 1 0 -0.171316 10.052928 6.171595 46 1 0 -0.415599 6.478940 3.655578 47 1 0 -2.191393 6.465158 3.611206 48 1 0 -1.283076 7.385979 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828255 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660515 4.226028 4.800436 0.000000 5 N 5.455229 3.837909 5.507730 2.827904 0.000000 6 N 5.987535 5.140916 6.077544 3.061637 1.348120 7 N 7.641746 5.254053 5.409482 4.441214 2.188839 8 N 2.555509 5.214030 7.458544 2.799468 4.384289 9 N 9.343828 12.639413 13.278712 9.056830 10.180343 10 C 7.260328 5.787019 5.977136 4.017405 2.082107 11 C 6.583989 3.950067 5.078299 3.766979 1.345148 12 C 4.072429 2.987862 5.803167 2.416292 1.449830 13 C 4.022160 2.863024 4.882992 1.405468 2.479370 14 C 2.842630 2.978218 5.882760 2.440622 3.840138 15 C 3.723311 3.831209 5.624519 2.928123 5.027465 16 C 1.734122 4.173735 7.184901 2.957839 4.272139 17 C 1.716959 6.252855 9.556521 5.014847 5.939408 18 C 2.539534 6.282292 8.832013 4.117934 5.355545 19 C 8.188716 11.525881 12.375038 8.027790 9.185450 20 C 3.984517 7.575316 9.555521 4.800608 6.068437 21 C 4.696666 8.645470 10.901249 6.118725 7.058796 22 C 6.071687 9.877483 11.715581 7.007363 7.969581 23 C 6.755367 10.156803 11.317488 6.807751 8.011261 24 C 6.293535 9.271145 10.030103 5.656655 7.155861 25 C 4.977567 7.949357 9.075969 4.519156 6.132188 26 C 5.240808 2.369259 3.620463 2.355752 2.961764 27 C 6.417427 3.621010 2.346358 2.650568 3.586592 28 C 7.575742 4.072224 1.343901 4.036241 4.584292 29 C 7.801844 3.615423 2.349607 4.946972 5.053881 30 C 6.868930 2.344341 3.607701 4.795079 4.629308 31 C 5.549065 1.353477 4.062833 3.679103 3.618566 32 H 8.065675 6.861132 6.599621 4.739233 3.123406 33 H 6.731896 3.330410 4.887446 4.255222 2.134247 34 H 4.165570 4.768280 5.749163 0.974498 3.208951 35 H 2.834422 2.249359 6.202195 3.358448 4.122684 36 H 2.452826 7.155993 10.634430 6.078556 6.864761 37 H 4.417732 8.636991 11.407184 6.614239 7.305157 38 H 6.771102 10.732118 12.757626 8.027845 8.818347 39 H 7.120634 9.729135 9.893978 5.846483 7.485981 40 H 4.918530 7.346156 8.078522 3.670675 5.633486 41 H 6.582494 4.511691 2.585902 2.263256 3.717600 42 H 8.834305 4.505986 2.589167 5.989949 6.016239 43 H 7.291823 2.556633 4.508648 5.761175 5.359270 44 H 4.094698 2.295681 6.138643 3.359553 2.079125 45 H 3.531242 3.836648 6.740427 2.705875 2.048142 46 H 4.207440 4.672472 5.544620 2.582433 5.136144 47 H 3.481130 4.401226 6.593704 3.918596 5.940819 48 H 4.619270 3.528235 4.881592 3.307316 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480373 6.441874 0.000000 9 N 9.224449 11.339721 7.628582 0.000000 10 C 1.319565 1.359512 5.768236 10.032961 0.000000 11 C 2.201652 1.320671 5.661044 11.374963 2.088868 12 C 2.435517 3.602598 3.348205 10.005503 3.474979 13 C 3.281342 4.363565 2.969793 10.016414 4.256137 14 C 4.615348 5.856752 2.477446 10.048901 5.712100 15 C 5.708720 6.853047 3.164447 10.350793 6.722522 16 C 4.747857 6.427211 1.301705 8.885666 6.006982 17 C 6.097633 8.073901 2.308075 7.753216 7.414732 18 C 5.302632 7.401915 1.381215 6.860044 6.610475 19 C 8.298069 10.464835 6.488039 1.157927 9.188399 20 C 5.691464 7.916785 2.466481 5.385889 6.925745 21 C 6.608862 8.853410 3.731777 4.830893 7.807592 22 C 7.330449 9.584692 4.877064 3.508254 8.428081 23 C 7.241187 9.463552 5.082469 2.596092 8.246406 24 C 6.413746 8.592346 4.250738 3.508555 7.414015 25 C 5.582965 7.776444 2.869321 4.832104 6.709045 26 C 3.968101 4.256272 4.434199 11.372077 4.565772 27 C 4.310881 4.309614 5.216640 11.585030 4.639602 28 C 5.374812 4.839096 6.565107 12.913731 5.453258 29 C 6.067240 5.297921 7.223643 13.977476 6.132230 30 C 5.829147 5.250705 6.683885 13.809349 6.075853 31 C 4.846870 4.747682 5.348175 12.568960 5.340535 32 H 2.099625 2.152037 6.400966 9.769931 1.080737 33 H 3.229959 2.150792 6.133830 12.303109 3.150013 34 H 3.214739 4.975908 1.978541 8.181335 4.337566 35 H 5.108556 6.101396 3.321218 10.943640 6.142863 36 H 6.973966 8.972810 3.350900 7.706302 8.280084 37 H 6.979135 9.173040 4.068959 5.637105 8.202504 38 H 8.164642 10.402172 5.836391 3.487597 9.234571 39 H 6.665375 8.738741 4.893295 3.488199 7.544841 40 H 5.159917 7.246281 2.520735 5.647898 6.256466 41 H 4.110450 4.391618 4.985139 10.808849 4.448977 42 H 7.003746 6.004626 8.298736 14.987762 6.940065 43 H 6.625926 5.928586 7.431471 14.701775 6.849192 44 H 3.264237 3.971114 4.035043 10.905922 4.128828 45 H 2.521488 4.196610 2.733640 9.136826 3.756165 46 H 5.583317 6.871471 2.968397 9.613046 6.584637 47 H 6.623798 7.853580 3.464556 10.531384 7.699779 48 H 6.029634 6.830783 4.169448 11.308839 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754991 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551043 1.534591 0.000000 16 C 5.435050 2.956849 2.518794 1.506663 2.483361 17 C 7.216242 4.762527 4.810616 3.914175 4.677939 18 C 6.680899 4.355684 4.268612 3.669745 4.344300 19 C 10.414750 8.933289 8.936917 8.922537 9.254894 20 C 7.408215 5.334096 5.287160 4.936557 5.475468 21 C 8.397295 6.366999 6.524174 6.143347 6.765258 22 C 9.284222 7.446892 7.594044 7.342821 7.879596 23 C 9.285423 7.636700 7.628396 7.536958 7.918387 24 C 8.402803 6.804532 6.607849 6.599990 6.859428 25 C 7.418343 5.607397 5.350865 5.237080 5.548782 26 C 3.205109 2.506570 1.523983 2.531171 3.006497 27 C 3.592858 3.568775 2.536965 3.623759 3.675424 28 C 4.221177 4.698792 3.806976 4.768892 4.683823 29 C 4.521297 5.054419 4.348112 5.121332 5.137449 30 C 4.214152 4.367917 3.843130 4.414495 4.679897 31 C 3.558501 3.090522 2.553832 3.112258 3.643538 32 H 3.132467 4.460880 5.181544 6.618731 7.568317 33 H 1.081515 2.856865 3.537732 4.810490 5.840020 34 H 4.348855 2.645276 1.931027 2.509660 3.071908 35 H 4.876905 2.762404 2.165313 1.092981 2.159903 36 H 8.138732 5.719084 5.868570 4.950110 5.679119 37 H 8.632620 6.514180 6.807152 6.304168 7.042546 38 H 10.123091 8.306564 8.554129 8.274254 8.860683 39 H 8.657788 7.269065 6.957049 7.080254 7.202101 40 H 6.865060 5.126989 4.638984 4.612767 4.771616 41 H 3.906271 3.820708 2.739665 3.875075 3.819060 42 H 5.344936 6.099438 5.431047 6.173122 6.106534 43 H 4.867271 5.044430 4.688196 5.085139 5.397092 44 H 2.736070 1.091209 2.188961 2.810557 4.234379 45 H 3.312032 1.091442 2.178588 2.765466 4.188988 46 H 6.001371 4.198212 2.769871 2.164875 1.091994 47 H 6.785701 4.710403 3.502152 2.169644 1.092015 48 H 5.788080 4.239795 2.812110 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737131 6.608799 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401047 22 C 5.973087 4.402288 3.774171 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438165 2.789797 24 C 5.539916 4.939360 3.765106 2.455003 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400447 26 C 3.861019 6.236316 5.758807 10.319628 6.777512 27 C 4.886748 7.252590 6.585450 10.596480 7.417816 28 C 6.136800 8.537802 7.935499 11.943768 8.799174 29 C 6.574814 8.974327 8.560631 12.967995 9.573815 30 C 5.854490 8.179327 7.946961 12.750340 9.092497 31 C 4.506585 6.813959 6.585662 11.490571 7.752115 32 H 6.802743 8.040467 7.144897 9.018656 7.253508 33 H 5.688118 7.593657 7.199275 11.311466 8.078113 34 H 2.489408 4.245065 3.229221 7.127267 3.829902 35 H 2.120821 4.259099 4.328717 9.803634 5.703622 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818108 2.734905 2.724664 4.588571 2.160816 38 H 6.861873 5.068431 4.649419 2.673551 3.405616 39 H 6.185299 5.879611 4.636445 2.673579 3.405810 40 H 3.776280 4.027393 2.685768 4.597588 2.150693 41 H 4.924945 7.180545 6.337308 9.863988 6.984294 42 H 7.639954 10.041072 9.638744 13.993082 10.647231 43 H 6.488288 8.719999 8.631024 13.624707 9.850634 44 H 3.342969 5.069680 4.941449 9.816873 6.063088 45 H 2.571638 3.923286 3.505794 8.053085 4.429492 46 H 2.756884 4.791216 4.174108 8.553870 5.068599 47 H 2.695086 4.494766 4.395847 9.426891 5.581211 48 H 3.437678 5.711764 5.399171 10.229293 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429130 1.399063 0.000000 25 C 2.417263 2.791965 2.407348 1.386971 0.000000 26 C 8.038245 9.086650 9.048553 7.955437 6.740476 27 C 8.739126 9.657198 9.422711 8.216067 7.123686 28 C 10.121035 11.043087 10.790940 9.565954 8.494046 29 C 10.854813 11.875940 11.752528 10.585845 9.433803 30 C 10.305444 11.423957 11.461838 10.391305 9.153623 31 C 8.942483 10.082145 10.175691 9.154112 7.887135 32 H 8.053466 8.508982 8.218519 7.430984 6.914078 33 H 9.089905 10.064530 10.129321 9.234820 8.168221 34 H 5.155111 6.041656 5.872954 4.756788 3.573896 35 H 6.798197 8.069743 8.394610 7.545762 6.169696 36 H 2.924857 4.245394 5.261181 5.279979 4.283660 37 H 1.084666 2.135835 3.386941 3.876050 3.403817 38 H 2.149373 1.084014 2.156812 3.409613 3.875936 39 H 3.875708 3.409769 2.155851 1.084140 2.150515 40 H 3.397692 3.875735 3.392127 2.145328 1.083807 41 H 8.326849 9.130255 8.762097 7.500378 6.509252 42 H 11.934114 12.945643 12.796112 11.610058 10.478242 43 H 11.013406 12.183974 12.307559 11.286157 10.016457 44 H 7.009645 8.170429 8.489850 7.732996 6.498140 45 H 5.364772 6.456122 6.741683 6.029259 4.846763 46 H 6.425403 7.411064 7.280344 6.125256 4.893863 47 H 6.780588 7.934236 8.075904 7.110709 5.798458 48 H 7.825682 8.926520 8.915922 7.805341 6.523516 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384758 32 H 5.533489 5.463532 6.245151 7.015505 7.070481 33 H 3.044796 3.539021 3.907046 3.884085 3.429551 34 H 3.199749 3.616804 5.002698 5.884058 5.638984 35 H 2.742965 4.022186 4.969727 5.021710 4.065968 36 H 7.287366 8.326576 9.605343 10.008488 9.167012 37 H 8.326562 9.166235 10.530201 11.147887 10.474800 38 H 10.060570 10.676129 12.062251 12.863709 12.365114 39 H 8.192071 8.270476 9.572235 10.686554 10.632294 40 H 5.931017 6.198424 7.549252 8.540948 8.353847 41 H 2.150782 1.082290 2.146935 3.405935 3.873853 42 H 3.907481 3.405916 2.145279 1.083292 2.165906 43 H 3.410212 3.874691 3.380782 2.166448 1.083593 44 H 2.746479 3.990472 4.917560 4.969200 4.035004 45 H 3.457248 4.471187 5.688341 6.113777 5.417541 46 H 3.347475 3.694250 4.800373 5.516677 5.290041 47 H 4.007631 4.731027 5.656763 5.990239 5.435555 48 H 2.667870 3.178206 3.938780 4.281121 3.911065 31 32 33 34 35 31 C 0.000000 32 H 6.376442 0.000000 33 H 2.972015 4.165193 0.000000 34 H 4.434413 4.966318 4.925201 0.000000 35 H 2.796649 7.125228 4.720369 3.515216 0.000000 36 H 7.805738 8.861615 8.518096 5.285747 5.201911 37 H 9.093276 8.518388 9.254947 5.684123 6.805447 38 H 11.009696 9.277481 10.904805 7.065686 8.938841 39 H 9.467762 7.466424 9.520760 5.037369 8.088527 40 H 7.143645 6.520048 7.581337 2.783176 5.628328 41 H 3.371840 5.124913 4.127985 3.185728 4.516319 42 H 3.388286 7.773916 4.646098 6.937069 6.028472 43 H 2.134546 7.863754 3.942454 6.556776 4.534104 44 H 2.799678 5.165075 2.694393 3.631119 2.580057 45 H 4.099128 4.604427 3.798661 2.526061 3.094581 46 H 4.288523 7.319728 6.177154 2.624117 3.062930 47 H 4.442103 8.545827 6.759368 3.894048 2.514816 48 H 3.111757 7.776594 5.647116 3.725543 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709146 2.464195 0.000000 39 H 6.294393 4.960130 4.302278 0.000000 40 H 4.753671 4.298183 4.959723 2.479203 0.000000 41 H 8.257318 8.866637 10.172168 7.450064 5.536468 42 H 11.070700 12.230972 13.937753 11.671763 9.566062 43 H 9.655792 11.097056 13.091913 11.581402 9.260986 44 H 5.955705 7.009081 8.973018 8.261429 6.070472 45 H 4.829012 5.474552 7.277555 6.601045 4.538344 46 H 5.804415 6.861042 8.438284 6.353384 4.009226 47 H 5.388541 6.968902 8.867536 7.527465 5.132975 48 H 6.710722 8.105470 9.918232 8.070849 5.680678 41 42 43 44 45 41 H 0.000000 42 H 4.287021 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484787 5.966510 4.506697 0.000000 45 H 4.552391 7.169197 6.066700 1.778072 0.000000 46 H 3.522731 6.479692 6.126838 4.755431 4.377602 47 H 4.896002 6.910731 6.020208 4.915412 4.848545 48 H 3.518280 5.183676 4.622106 4.442305 4.752118 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359003 0.0722493 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931060478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000036 0.000024 -0.000021 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 3.33D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2148 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000142 -0.000003140 -0.000001438 2 9 -0.000000752 -0.000001421 -0.000000125 3 9 0.000001274 0.000002849 0.000000721 4 8 0.000000295 0.000000534 0.000000177 5 7 -0.000001138 0.000000732 0.000000651 6 7 -0.000002156 0.000000903 0.000000451 7 7 -0.000002383 0.000001652 0.000001144 8 7 0.000000390 -0.000000884 -0.000000186 9 7 0.000001120 0.000001335 0.000000054 10 6 -0.000003204 0.000002911 0.000002467 11 6 -0.000002863 0.000001633 0.000001947 12 6 -0.000002052 -0.000000797 0.000000408 13 6 0.000000052 0.000000752 -0.000000483 14 6 0.000000407 -0.000001561 -0.000000672 15 6 0.000002312 -0.000000607 -0.000000663 16 6 0.000000650 -0.000001412 -0.000000900 17 6 0.000000171 -0.000002670 -0.000001203 18 6 0.000000548 -0.000001592 -0.000000689 19 6 0.000001540 0.000000558 0.000000304 20 6 0.000000907 -0.000001053 -0.000000513 21 6 0.000000262 -0.000001384 -0.000001093 22 6 0.000000884 -0.000001184 -0.000000568 23 6 0.000000482 0.000000449 -0.000000471 24 6 0.000001601 0.000000601 0.000000490 25 6 0.000000450 0.000000455 -0.000000132 26 6 -0.000000415 0.000000468 0.000000474 27 6 0.000000734 0.000001596 0.000000109 28 6 0.000000140 0.000001815 0.000001226 29 6 0.000000158 0.000001171 0.000000303 30 6 -0.000000334 0.000000081 -0.000000023 31 6 -0.000000552 -0.000000387 0.000000598 32 1 -0.000002818 0.000002988 0.000001891 33 1 -0.000002646 0.000000638 0.000000916 34 1 0.000000527 0.000000609 0.000000230 35 1 0.000000052 -0.000001568 -0.000000853 36 1 0.000000103 -0.000003279 -0.000001375 37 1 -0.000000355 -0.000002263 -0.000000950 38 1 0.000000128 -0.000001366 -0.000000620 39 1 0.000001732 0.000001650 0.000000225 40 1 0.000001457 0.000000650 -0.000000252 41 1 0.000000887 0.000002057 0.000000497 42 1 0.000000062 0.000001512 0.000000613 43 1 -0.000000755 -0.000000467 -0.000000011 44 1 -0.000001829 -0.000000667 -0.000000194 45 1 -0.000001334 -0.000000477 0.000000260 46 1 0.000002120 -0.000000204 -0.000000759 47 1 0.000002074 -0.000001698 -0.000001287 48 1 0.000001925 -0.000000518 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000738 RMS 0.000000181 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 75 107 160 DE= 6.82D-12 DEPred=-5.58D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00249 0.00435 0.00590 0.00672 Eigenvalues --- 0.00727 0.01028 0.01177 0.01433 0.01638 Eigenvalues --- 0.01762 0.01830 0.01936 0.02097 0.02111 Eigenvalues --- 0.02151 0.02159 0.02187 0.02195 0.02203 Eigenvalues --- 0.02206 0.02214 0.02234 0.02236 0.02255 Eigenvalues --- 0.02269 0.02273 0.02285 0.02357 0.02429 Eigenvalues --- 0.02499 0.03013 0.03350 0.03853 0.04516 Eigenvalues --- 0.04861 0.04916 0.05222 0.05557 0.05587 Eigenvalues --- 0.05676 0.05874 0.06577 0.06989 0.07277 Eigenvalues --- 0.07834 0.08726 0.08829 0.09612 0.12855 Eigenvalues --- 0.14340 0.15101 0.15558 0.15956 0.15978 Eigenvalues --- 0.15991 0.15997 0.16001 0.16005 0.16011 Eigenvalues --- 0.16023 0.16042 0.16229 0.17816 0.17875 Eigenvalues --- 0.19241 0.20205 0.21907 0.22006 0.22257 Eigenvalues --- 0.22898 0.22975 0.23307 0.23503 0.23926 Eigenvalues --- 0.24374 0.24556 0.24670 0.24924 0.25029 Eigenvalues --- 0.25164 0.25349 0.25627 0.25821 0.27662 Eigenvalues --- 0.27980 0.29427 0.30436 0.31151 0.31490 Eigenvalues --- 0.33470 0.34032 0.34301 0.34569 0.34614 Eigenvalues --- 0.34718 0.34919 0.35028 0.35397 0.35483 Eigenvalues --- 0.35503 0.35524 0.35550 0.35588 0.35672 Eigenvalues --- 0.35831 0.35987 0.36157 0.36751 0.37565 Eigenvalues --- 0.38972 0.40080 0.40561 0.42553 0.42688 Eigenvalues --- 0.43664 0.43725 0.45678 0.45863 0.46129 Eigenvalues --- 0.46910 0.46992 0.47271 0.47600 0.48083 Eigenvalues --- 0.48795 0.49957 0.50641 0.52349 0.52910 Eigenvalues --- 0.53345 0.53733 0.54861 0.56496 0.60128 Eigenvalues --- 0.64633 0.68040 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.38137526D-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: 0.48954 0.51046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 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0.00000 0.00035 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000168 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.044263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947510 6.664934 2 9 0 -2.011509 10.803128 2.889726 3 9 0 2.350447 9.529469 -0.057381 4 8 0 1.107029 8.410689 4.442224 5 7 0 1.134156 11.170712 5.057500 6 7 0 2.182706 10.901448 5.860909 7 7 0 2.701719 12.555628 4.412697 8 7 0 -0.483064 7.355942 6.490668 9 7 0 3.712679 4.224948 12.039353 10 6 0 3.095471 11.756063 5.439307 11 6 0 1.462196 12.152997 4.199055 12 6 0 -0.086756 10.392949 5.137920 13 6 0 -0.044992 9.172813 4.182699 14 6 0 -1.330240 8.307952 4.366116 15 6 0 -1.303561 7.079366 3.446967 16 6 0 -1.463247 7.860842 5.798748 17 6 0 -2.194694 7.255977 8.035834 18 6 0 -0.875997 7.013157 7.769674 19 6 0 2.938074 4.698251 11.320489 20 6 0 0.107475 6.424445 8.696820 21 6 0 -0.142985 6.372027 10.074301 22 6 0 0.779607 5.803822 10.938404 23 6 0 1.975763 5.285742 10.427666 24 6 0 2.242394 5.340207 9.055326 25 6 0 1.310167 5.907502 8.199276 26 6 0 0.061082 9.664468 2.744107 27 6 0 1.175299 9.353176 1.965820 28 6 0 1.265849 9.842494 0.671818 29 6 0 0.286647 10.641010 0.103424 30 6 0 -0.829847 10.957606 0.870878 31 6 0 -0.920228 10.467495 2.162845 32 1 0 4.075894 11.808845 5.890946 33 1 0 0.774541 12.537133 3.457944 34 1 0 0.973778 7.975264 5.303791 35 1 0 -2.195498 8.928236 4.118760 36 1 0 -2.751207 7.051486 8.938394 37 1 0 -1.057071 6.792598 10.479352 38 1 0 0.584408 5.766375 12.004040 39 1 0 3.171378 4.937435 8.667870 40 1 0 1.505803 5.947179 7.134011 41 1 0 1.965616 8.736373 2.373625 42 1 0 0.400013 11.002636 -0.911414 43 1 0 -1.629125 11.578412 0.483673 44 1 0 -0.935030 11.038167 4.903694 45 1 0 -0.171307 10.052924 6.171593 46 1 0 -0.415628 6.478939 3.655565 47 1 0 -2.191423 6.465178 3.611198 48 1 0 -1.283099 7.385996 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828267 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455266 3.837913 5.507727 2.827902 0.000000 6 N 5.987567 5.140919 6.077551 3.061639 1.348120 7 N 7.641784 5.254067 5.409494 4.441219 2.188838 8 N 2.555509 5.214021 7.458549 2.799466 4.384272 9 N 9.343829 12.639401 13.278727 9.056832 10.180309 10 C 7.260361 5.787028 5.977153 4.017412 2.082106 11 C 6.584028 3.950078 5.078301 3.766981 1.345147 12 C 4.072466 2.987858 5.803164 2.416293 1.449831 13 C 4.022174 2.863022 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882762 2.440620 3.840138 15 C 3.723287 3.831202 5.624521 2.928122 5.027464 16 C 1.734122 4.173733 7.184903 2.957838 4.272142 17 C 1.716959 6.252860 9.556527 5.014855 5.939434 18 C 2.539534 6.282289 8.832019 4.117938 5.355546 19 C 8.188716 11.525869 12.375051 8.027792 9.185418 20 C 3.984517 7.575309 9.555529 4.800610 6.068424 21 C 4.696666 8.645470 10.901267 6.118739 7.058807 22 C 6.071687 9.877479 11.715599 7.007375 7.969582 23 C 6.755367 10.156792 11.317500 6.807753 8.011233 24 C 6.293535 9.271128 10.030105 5.656644 7.155808 25 C 4.977568 7.949340 9.075969 4.519143 6.132138 26 C 5.240817 2.369259 3.620463 2.355752 2.961764 27 C 6.417433 3.621010 2.346358 2.650570 3.586589 28 C 7.575746 4.072224 1.343901 4.036242 4.584290 29 C 7.801849 3.615423 2.349607 4.946973 5.053883 30 C 6.868937 2.344342 3.607701 4.795079 4.629312 31 C 5.549074 1.353477 4.062833 3.679102 3.618569 32 H 8.065706 6.861141 6.599645 4.739242 3.123406 33 H 6.731936 3.330424 4.887437 4.255220 2.134246 34 H 4.165579 4.768276 5.749168 0.974498 3.208936 35 H 2.834422 2.249355 6.202197 3.358447 4.122685 36 H 2.452826 7.156001 10.634436 6.078566 6.864795 37 H 4.417731 8.636998 11.407208 6.614262 7.305193 38 H 6.771102 10.732119 12.757650 8.027863 8.818361 39 H 7.120635 9.729112 9.893973 5.846462 7.485906 40 H 4.918531 7.346133 8.078511 3.670642 5.633410 41 H 6.582501 4.511691 2.585901 2.263259 3.717595 42 H 8.834308 4.505986 2.589167 5.989950 6.016241 43 H 7.291829 2.556634 4.508647 5.761175 5.359276 44 H 4.094749 2.295673 6.138631 3.359553 2.079124 45 H 3.531282 3.836639 6.740427 2.705881 2.048142 46 H 4.207414 4.672468 5.544625 2.582436 5.136146 47 H 3.481092 4.401215 6.593704 3.918597 5.940818 48 H 4.619249 3.528227 4.881591 3.307313 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480351 6.441858 0.000000 9 N 9.224405 11.339671 7.628583 0.000000 10 C 1.319565 1.359512 5.768217 10.032908 0.000000 11 C 2.201651 1.320671 5.661030 11.374924 2.088868 12 C 2.435518 3.602599 3.348193 10.005485 3.474979 13 C 3.281343 4.363571 2.969790 10.016411 4.256143 14 C 4.615346 5.856758 2.477449 10.048906 5.712103 15 C 5.708720 6.853053 3.164463 10.350819 6.722529 16 C 4.747855 6.427215 1.301705 8.885667 6.006983 17 C 6.097655 8.073926 2.308075 7.753216 7.414753 18 C 5.302628 7.401914 1.381215 6.860045 6.610471 19 C 8.298027 10.464789 6.488041 1.157927 9.188350 20 C 5.691444 7.916768 2.466481 5.385890 6.925724 21 C 6.608870 8.853418 3.731778 4.830893 7.807599 22 C 7.330445 9.584688 4.877065 3.508253 8.428075 23 C 7.241149 9.463514 5.082470 2.596093 8.246364 24 C 6.413678 8.592280 4.250738 3.508555 7.413942 25 C 5.582901 7.776386 2.869320 4.832105 6.708979 26 C 3.968106 4.256284 4.434197 11.372077 4.565784 27 C 4.310886 4.309624 5.216643 11.585037 4.639616 28 C 5.374819 4.839111 6.565109 12.913739 5.453276 29 C 6.067249 5.297940 7.223643 13.977480 6.132250 30 C 5.829155 5.250725 6.683882 13.809347 6.075870 31 C 4.846875 4.747698 5.348171 12.568955 5.340548 32 H 2.099626 2.152036 6.400946 9.769869 1.080737 33 H 3.229959 2.150793 6.133818 12.303075 3.150014 34 H 3.214723 4.975897 1.978541 8.181336 4.337555 35 H 5.108554 6.101401 3.321218 10.943640 6.142866 36 H 6.973996 8.972842 3.350900 7.706301 8.280114 37 H 6.979171 9.173076 4.068961 5.637104 8.202539 38 H 8.164655 10.402185 5.836393 3.487596 9.234582 39 H 6.665280 8.738646 4.893294 3.488200 7.544738 40 H 5.159822 7.246196 2.520732 5.647899 6.256372 41 H 4.110453 4.391624 4.985144 10.808861 4.448989 42 H 7.003756 6.004647 8.298736 14.987768 6.940087 43 H 6.625934 5.928607 7.431467 14.701770 6.849210 44 H 3.264236 3.971109 4.035039 10.905906 4.128825 45 H 2.521487 4.196608 2.733626 9.136808 3.756163 46 H 5.583321 6.871481 2.968416 9.613079 6.584648 47 H 6.623798 7.853586 3.464578 10.531422 7.699785 48 H 6.029632 6.830789 4.169460 11.308864 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435056 2.956854 2.518796 1.506663 2.483360 17 C 7.216268 4.762552 4.810627 3.914175 4.677928 18 C 6.680900 4.355689 4.268616 3.669747 4.344305 19 C 10.414714 8.933272 8.936915 8.922542 9.254919 20 C 7.408203 5.334090 5.287161 4.936560 5.475482 21 C 8.397305 6.367011 6.524185 6.143351 6.765266 22 C 9.284221 7.446897 7.594051 7.342826 7.879608 23 C 9.285393 7.636685 7.628394 7.536962 7.918409 24 C 8.402748 6.804499 6.607836 6.599993 6.859457 25 C 7.418294 5.607364 5.350851 5.237082 5.548809 26 C 3.205116 2.506568 1.523982 2.531171 3.006495 27 C 3.592861 3.568772 2.536965 3.623760 3.675426 28 C 4.221182 4.698788 3.806975 4.768892 4.683822 29 C 4.521307 5.054416 4.348111 5.121331 5.137446 30 C 4.214165 4.367914 3.843129 4.414493 4.679892 31 C 3.558513 3.090519 2.553830 3.112256 3.643533 32 H 3.132467 4.460881 5.181551 6.618734 7.568324 33 H 1.081515 2.856864 3.537732 4.810494 5.840021 34 H 4.348844 2.645268 1.931026 2.509664 3.071921 35 H 4.876910 2.762402 2.165313 1.092981 2.159902 36 H 8.138766 5.719115 5.868583 4.950109 5.679104 37 H 8.632654 6.514211 6.807171 6.304172 7.042545 38 H 10.123104 8.306579 8.554142 8.274259 8.860692 39 H 8.657710 7.269018 6.957027 7.080257 7.202137 40 H 6.864986 5.126938 4.638957 4.612768 4.771652 41 H 3.906269 3.820707 2.739666 3.875078 3.819065 42 H 5.344947 6.099435 5.431047 6.173121 6.106529 43 H 4.867286 5.044427 4.688195 5.085136 5.397085 44 H 2.736065 1.091209 2.188960 2.810561 4.234379 45 H 3.312030 1.091442 2.178589 2.765466 4.188989 46 H 6.001378 4.198215 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239790 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861020 6.236323 5.758810 10.319628 6.777514 27 C 4.886750 7.252597 6.585456 10.596487 7.417821 28 C 6.136800 8.537807 7.935503 11.943775 8.799179 29 C 6.574814 8.974332 8.560634 12.967999 9.573818 30 C 5.854490 8.179331 7.946962 12.750338 9.092496 31 C 4.506584 6.813964 6.585662 11.490566 7.752113 32 H 6.802743 8.040487 7.144891 9.018599 7.253485 33 H 5.688124 7.593684 7.199278 11.311434 8.078103 34 H 2.489411 4.245074 3.229226 7.127267 3.829905 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818109 2.734902 2.724663 4.588571 2.160816 38 H 6.861875 5.068430 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673580 3.405810 40 H 3.776279 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180554 6.337317 9.863999 6.984303 42 H 7.639954 10.041076 9.638747 13.993087 10.647233 43 H 6.488287 8.720003 8.631024 13.624702 9.850632 44 H 3.342982 5.069716 4.941461 9.816859 6.063089 45 H 2.571643 3.923316 3.505801 8.053068 4.429487 46 H 2.756882 4.791202 4.174114 8.553901 5.068615 47 H 2.695087 4.494749 4.395856 9.426926 5.581231 48 H 3.437677 5.711754 5.399176 10.229317 6.520998 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086658 9.048553 7.955428 6.740465 27 C 8.739141 9.657212 9.422717 8.216063 7.123681 28 C 10.121049 11.043101 10.790947 9.565952 8.494042 29 C 10.854823 11.875950 11.752531 10.585840 9.433797 30 C 10.305450 11.423962 11.461836 10.391295 9.153613 31 C 8.942488 10.082148 10.175686 9.154100 7.887123 32 H 8.053471 8.508974 8.218470 7.430902 6.914006 33 H 9.089915 10.064530 10.129295 9.234772 8.168178 34 H 5.155123 6.041666 5.872955 4.756777 3.573883 35 H 6.798197 8.069743 8.394609 7.545761 6.169695 36 H 2.924854 4.245392 5.261181 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326868 9.130274 8.762107 7.500378 6.509250 42 H 11.934124 12.945653 12.796116 11.610055 10.478237 43 H 11.013410 12.183976 12.307555 11.286146 10.016446 44 H 7.009663 8.170439 8.489840 7.732969 6.498115 45 H 5.364787 6.456128 6.741668 6.029226 4.846730 46 H 6.425413 7.411080 7.280372 6.125292 4.893896 47 H 6.780595 7.934252 8.075936 7.110754 5.798500 48 H 7.825689 8.926532 8.915943 7.805368 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463549 6.245173 7.015528 7.070501 33 H 3.044797 3.539015 3.907040 3.884087 3.429560 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287375 8.326585 9.605349 10.008493 9.167018 37 H 8.326579 9.166257 10.530221 11.147903 10.474813 38 H 10.060584 10.676148 12.062270 12.863724 12.365124 39 H 8.192054 8.270464 9.572225 10.686542 10.632278 40 H 5.930995 6.198406 7.549238 8.540933 8.353829 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746471 3.990462 4.917547 4.969187 4.034991 45 H 3.457247 4.471188 5.688340 6.113775 5.417537 46 H 3.347477 3.694256 4.800376 5.516678 5.290039 47 H 4.007628 4.731027 5.656761 5.990232 5.435545 48 H 2.667865 3.178205 3.938777 4.281115 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376456 0.000000 33 H 2.972024 4.165192 0.000000 34 H 4.434412 4.966308 4.925189 0.000000 35 H 2.796647 7.125230 4.720375 3.515218 0.000000 36 H 7.805745 8.861642 8.518130 5.285756 5.201911 37 H 9.093288 8.518424 9.254980 5.684143 6.805446 38 H 11.009704 9.277491 10.904818 7.065702 8.938841 39 H 9.467743 7.466307 9.520691 5.037349 8.088526 40 H 7.143624 6.519947 7.581273 2.783143 5.628326 41 H 3.371841 5.124929 4.127975 3.185734 4.516323 42 H 3.388286 7.773942 4.646100 6.937071 6.028471 43 H 2.134547 7.863773 3.942467 6.556776 4.534101 44 H 2.799667 5.165072 2.694387 3.631115 2.580060 45 H 4.099123 4.604425 3.798659 2.526058 3.094575 46 H 4.288521 7.319740 6.177157 2.624136 3.062930 47 H 4.442095 8.545834 6.759369 3.894063 2.514814 48 H 3.111749 7.776601 5.647114 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709142 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959722 2.479203 0.000000 41 H 8.257327 8.866663 10.172193 7.450055 5.536452 42 H 11.070704 12.230989 13.937768 11.671753 9.566048 43 H 9.655798 11.097066 13.091920 11.581386 9.260969 44 H 5.955747 7.009117 8.973037 8.261389 6.070431 45 H 4.829048 5.474587 7.277571 6.600998 4.538291 46 H 5.804397 6.861043 8.438297 6.353428 4.009270 47 H 5.388518 6.968895 8.867545 7.527521 5.133031 48 H 6.710709 8.105470 9.918241 8.070882 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484779 5.966496 4.506686 0.000000 45 H 4.552395 7.169194 6.066694 1.778073 0.000000 46 H 3.522741 6.479692 6.126835 4.755435 4.377609 47 H 4.896008 6.910723 6.020196 4.915414 4.848547 48 H 3.518281 5.183670 4.622097 4.442300 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928258648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000013 -0.000013 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 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1361 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2946 2738. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000038 -0.000002981 -0.000001269 2 9 -0.000001010 -0.000001314 -0.000000221 3 9 0.000001048 0.000002891 0.000000896 4 8 0.000000358 0.000000819 0.000000246 5 7 -0.000001877 0.000000786 0.000000790 6 7 -0.000002097 0.000001328 0.000001037 7 7 -0.000002910 0.000002131 0.000001514 8 7 0.000000573 -0.000000951 -0.000000414 9 7 0.000001258 0.000001240 0.000000131 10 6 -0.000002668 0.000002271 0.000001892 11 6 -0.000002598 0.000001257 0.000001335 12 6 -0.000001506 -0.000000363 0.000000336 13 6 0.000000006 0.000000106 -0.000000010 14 6 0.000000542 -0.000001174 -0.000000641 15 6 0.000001954 -0.000000871 -0.000000870 16 6 0.000000456 -0.000001480 -0.000000761 17 6 0.000000233 -0.000002657 -0.000001135 18 6 0.000000460 -0.000001498 -0.000000809 19 6 0.000001252 0.000000732 0.000000091 20 6 0.000000645 -0.000000946 -0.000000543 21 6 0.000000221 -0.000001413 -0.000000756 22 6 0.000000420 -0.000000920 -0.000000460 23 6 0.000000846 0.000000250 -0.000000208 24 6 0.000001411 0.000000717 -0.000000104 25 6 0.000001065 0.000000199 -0.000000239 26 6 -0.000000065 0.000000402 0.000000244 27 6 0.000000518 0.000001503 0.000000428 28 6 0.000000483 0.000001854 0.000000653 29 6 0.000000072 0.000001176 0.000000482 30 6 -0.000000424 0.000000093 0.000000119 31 6 -0.000000405 -0.000000293 0.000000043 32 1 -0.000002783 0.000002952 0.000001997 33 1 -0.000002568 0.000000768 0.000001074 34 1 0.000000514 0.000000581 0.000000082 35 1 0.000000087 -0.000001719 -0.000000767 36 1 0.000000045 -0.000003299 -0.000001370 37 1 -0.000000286 -0.000002255 -0.000000877 38 1 0.000000070 -0.000001297 -0.000000561 39 1 0.000001823 0.000001567 0.000000156 40 1 0.000001510 0.000000575 -0.000000189 41 1 0.000000869 0.000002034 0.000000585 42 1 0.000000115 0.000001505 0.000000596 43 1 -0.000000801 -0.000000464 0.000000032 44 1 -0.000001820 -0.000000868 0.000000091 45 1 -0.000001470 -0.000000546 0.000000165 46 1 0.000002216 -0.000000184 -0.000000728 47 1 0.000002236 -0.000001647 -0.000001307 48 1 0.000001944 -0.000000595 -0.000000774 ------------------------------------------------------------------- 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 0.000000130 RMS 0.000000030 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 75 107 161 DE= -3.87D-11 DEPred=-6.04D-11 R= 6.40D-01 Trust test= 6.40D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00238 0.00435 0.00536 0.00678 Eigenvalues --- 0.00727 0.01022 0.01176 0.01405 0.01637 Eigenvalues --- 0.01764 0.01829 0.01935 0.02097 0.02110 Eigenvalues --- 0.02150 0.02158 0.02187 0.02195 0.02203 Eigenvalues --- 0.02206 0.02214 0.02233 0.02235 0.02255 Eigenvalues --- 0.02269 0.02273 0.02283 0.02356 0.02427 Eigenvalues --- 0.02499 0.03011 0.03340 0.03857 0.04513 Eigenvalues --- 0.04853 0.04911 0.05220 0.05556 0.05591 Eigenvalues --- 0.05677 0.05859 0.06576 0.06987 0.07267 Eigenvalues --- 0.07825 0.08736 0.08827 0.09606 0.12851 Eigenvalues --- 0.14331 0.15129 0.15543 0.15957 0.15978 Eigenvalues --- 0.15992 0.15997 0.16001 0.16005 0.16011 Eigenvalues --- 0.16022 0.16042 0.16230 0.17829 0.17905 Eigenvalues --- 0.19230 0.20150 0.21896 0.22006 0.22201 Eigenvalues --- 0.22898 0.22969 0.23351 0.23426 0.23925 Eigenvalues --- 0.24377 0.24550 0.24669 0.24924 0.25030 Eigenvalues --- 0.25171 0.25352 0.25622 0.25825 0.27639 Eigenvalues --- 0.27980 0.29404 0.30422 0.31106 0.31511 Eigenvalues --- 0.33473 0.33999 0.34296 0.34569 0.34615 Eigenvalues --- 0.34701 0.34930 0.35016 0.35399 0.35484 Eigenvalues --- 0.35503 0.35520 0.35550 0.35587 0.35673 Eigenvalues --- 0.35830 0.35987 0.36158 0.36634 0.37550 Eigenvalues --- 0.38982 0.40041 0.40581 0.42553 0.42688 Eigenvalues --- 0.43675 0.43756 0.45684 0.45864 0.46145 Eigenvalues --- 0.46965 0.46986 0.47263 0.47557 0.48083 Eigenvalues --- 0.48821 0.49928 0.50660 0.52316 0.52809 Eigenvalues --- 0.52996 0.53737 0.54910 0.56513 0.60137 Eigenvalues --- 0.64612 0.68006 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.66905000D-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= 2.08078447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23695 0.00000 0.00000 -0.00000 -0.00000 1.23695 D6 -0.88286 -0.00000 0.00000 -0.00000 -0.00000 -0.88286 D7 -2.98104 -0.00000 0.00000 -0.00000 -0.00000 -2.98105 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07921 0.00000 0.00000 -0.00000 -0.00000 -3.07921 D13 0.07110 -0.00000 0.00000 -0.00000 -0.00000 0.07110 D14 -1.57202 -0.00000 0.00000 0.00000 0.00000 -1.57202 D15 2.57298 0.00000 0.00000 0.00000 0.00000 2.57298 D16 0.52034 0.00000 0.00000 0.00000 0.00000 0.52034 D17 1.49285 -0.00000 0.00000 0.00000 0.00000 1.49285 D18 -0.64534 0.00000 0.00000 0.00000 0.00000 -0.64534 D19 -2.69798 0.00000 0.00000 0.00000 0.00000 -2.69798 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D24 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D25 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D28 0.01258 -0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D30 0.94803 0.00000 0.00000 -0.00000 -0.00000 0.94803 D31 3.07504 0.00000 0.00000 -0.00000 -0.00000 3.07504 D32 -1.09252 -0.00000 0.00000 -0.00000 -0.00000 -1.09252 D33 3.06866 -0.00000 0.00000 -0.00000 -0.00000 3.06866 D34 -1.08751 -0.00000 0.00000 -0.00000 -0.00000 -1.08751 D35 1.02811 -0.00000 0.00000 -0.00000 -0.00000 1.02810 D36 -1.10938 0.00000 0.00000 -0.00000 -0.00000 -1.10938 D37 1.01764 0.00000 0.00000 -0.00000 -0.00000 1.01763 D38 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D39 -1.00986 -0.00000 0.00000 -0.00000 -0.00000 -1.00986 D40 1.11321 -0.00000 0.00000 -0.00000 -0.00000 1.11321 D41 -3.10521 -0.00000 0.00000 -0.00000 -0.00000 -3.10521 D42 -3.12551 -0.00000 0.00000 -0.00000 -0.00000 -3.12551 D43 -1.00245 -0.00000 0.00000 -0.00000 -0.00000 -1.00245 D44 1.06232 -0.00000 0.00000 -0.00000 -0.00000 1.06232 D45 1.05328 0.00000 0.00000 -0.00000 -0.00000 1.05327 D46 -3.10685 0.00000 0.00000 -0.00000 -0.00000 -3.10685 D47 -1.04208 0.00000 0.00000 -0.00000 -0.00000 -1.04208 D48 -0.02086 -0.00000 0.00000 -0.00000 -0.00000 -0.02086 D49 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D50 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 D51 -1.06186 -0.00000 0.00000 -0.00000 -0.00000 -1.06187 D52 -2.12299 -0.00000 0.00000 0.00000 0.00000 -2.12299 D53 1.05022 -0.00000 0.00000 -0.00000 -0.00000 1.05022 D54 1.01285 0.00000 0.00000 0.00000 0.00000 1.01285 D55 3.10672 0.00000 0.00000 0.00000 0.00000 3.10672 D56 -1.08298 0.00000 0.00000 0.00000 0.00000 -1.08298 D57 -1.11988 -0.00000 0.00000 0.00000 0.00000 -1.11988 D58 0.97400 -0.00000 0.00000 0.00000 0.00000 0.97400 D59 3.06748 -0.00000 0.00000 0.00000 0.00000 3.06748 D60 3.09460 0.00000 0.00000 0.00000 0.00000 3.09461 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99877 -0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.35106 -0.00000 0.00000 0.00001 0.00001 2.35107 D64 -0.81289 -0.00000 0.00000 0.00000 0.00000 -0.81289 D65 -1.79298 0.00000 0.00000 0.00001 0.00001 -1.79297 D66 1.32625 -0.00000 0.00000 0.00000 0.00000 1.32626 D67 0.28805 -0.00000 0.00000 0.00001 0.00001 0.28806 D68 -2.87590 -0.00000 0.00000 0.00000 0.00000 -2.87590 D69 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D71 3.10501 -0.00000 0.00000 -0.00000 -0.00000 3.10500 D72 -0.02258 -0.00000 0.00000 -0.00000 -0.00000 -0.02258 D73 2.86154 -0.00000 0.00000 -0.00001 -0.00001 2.86153 D74 -0.28121 -0.00000 0.00000 -0.00001 -0.00001 -0.28122 D75 -0.29471 -0.00000 0.00000 -0.00001 -0.00001 -0.29472 D76 2.84572 -0.00000 0.00000 -0.00001 -0.00001 2.84571 D77 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D78 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D79 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D80 3.11193 -0.00000 0.00000 -0.00000 -0.00000 3.11193 D81 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D82 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D83 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D84 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 YES Predicted change in Energy=-1.183580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947501 6.664930 2 9 0 -2.011510 10.803129 2.889727 3 9 0 2.350445 9.529469 -0.057382 4 8 0 1.107028 8.410689 4.442224 5 7 0 1.134158 11.170711 5.057502 6 7 0 2.182707 10.901445 5.860912 7 7 0 2.701723 12.555624 4.412701 8 7 0 -0.483063 7.355944 6.490668 9 7 0 3.712681 4.224954 12.039355 10 6 0 3.095473 11.756058 5.439312 11 6 0 1.462200 12.152995 4.199058 12 6 0 -0.086756 10.392950 5.137920 13 6 0 -0.044992 9.172814 4.182699 14 6 0 -1.330240 8.307953 4.366116 15 6 0 -1.303562 7.079368 3.446966 16 6 0 -1.463247 7.860841 5.798748 17 6 0 -2.194696 7.255968 8.035830 18 6 0 -0.875998 7.013155 7.769673 19 6 0 2.938075 4.698256 11.320490 20 6 0 0.107475 6.424445 8.696820 21 6 0 -0.142983 6.372032 10.074301 22 6 0 0.779609 5.803828 10.938404 23 6 0 1.975764 5.285746 10.427666 24 6 0 2.242394 5.340207 9.055326 25 6 0 1.310167 5.907500 8.199276 26 6 0 0.061082 9.664469 2.744108 27 6 0 1.175299 9.353177 1.965820 28 6 0 1.265847 9.842494 0.671818 29 6 0 0.286645 10.641010 0.103423 30 6 0 -0.829848 10.957606 0.870878 31 6 0 -0.920229 10.467496 2.162845 32 1 0 4.075895 11.808839 5.890951 33 1 0 0.774546 12.537132 3.457946 34 1 0 0.973778 7.975266 5.303791 35 1 0 -2.195498 8.928237 4.118761 36 1 0 -2.751209 7.051473 8.938389 37 1 0 -1.057069 6.792605 10.479352 38 1 0 0.584411 5.766384 12.004040 39 1 0 3.171377 4.937432 8.667870 40 1 0 1.505800 5.947174 7.134010 41 1 0 1.965616 8.736375 2.373625 42 1 0 0.400011 11.002636 -0.911415 43 1 0 -1.629126 11.578412 0.483673 44 1 0 -0.935028 11.038169 4.903692 45 1 0 -0.171309 10.052925 6.171593 46 1 0 -0.415630 6.478939 3.655563 47 1 0 -2.191426 6.465181 3.611196 48 1 0 -1.283100 7.385999 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828270 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455272 3.837915 5.507728 2.827901 0.000000 6 N 5.987571 5.140920 6.077553 3.061638 1.348120 7 N 7.641790 5.254070 5.409496 4.441217 2.188838 8 N 2.555509 5.214021 7.458548 2.799465 4.384269 9 N 9.343828 12.639400 13.278727 9.056832 10.180304 10 C 7.260366 5.787031 5.977157 4.017411 2.082106 11 C 6.584035 3.950082 5.078302 3.766979 1.345147 12 C 4.072472 2.987858 5.803164 2.416293 1.449831 13 C 4.022177 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723283 3.831201 5.624519 2.928122 5.027464 16 C 1.734123 4.173733 7.184902 2.957838 4.272142 17 C 1.716959 6.252863 9.556527 5.014855 5.939438 18 C 2.539534 6.282290 8.832019 4.117938 5.355546 19 C 8.188716 11.525868 12.375052 8.027792 9.185413 20 C 3.984517 7.575308 9.555529 4.800610 6.068422 21 C 4.696666 8.645468 10.901266 6.118737 7.058802 22 C 6.071687 9.877477 11.715598 7.007374 7.969576 23 C 6.755366 10.156791 11.317500 6.807753 8.011229 24 C 6.293535 9.271128 10.030106 5.656645 7.155806 25 C 4.977567 7.949341 9.075970 4.519144 6.132138 26 C 5.240819 2.369259 3.620463 2.355752 2.961765 27 C 6.417434 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036242 4.584291 29 C 7.801850 3.615423 2.349607 4.946973 5.053885 30 C 6.868938 2.344342 3.607701 4.795080 4.629315 31 C 5.549076 1.353477 4.062833 3.679102 3.618571 32 H 8.065710 6.861144 6.599649 4.739241 3.123406 33 H 6.731944 3.330428 4.887436 4.255218 2.134246 34 H 4.165580 4.768276 5.749168 0.974498 3.208932 35 H 2.834423 2.249354 6.202197 3.358447 4.122685 36 H 2.452826 7.156004 10.634437 6.078567 6.864800 37 H 4.417731 8.636994 11.407205 6.614259 7.305186 38 H 6.771102 10.732116 12.757648 8.027861 8.818354 39 H 7.120634 9.729114 9.893976 5.846464 7.485906 40 H 4.918530 7.346135 8.078513 3.670645 5.633413 41 H 6.582502 4.511691 2.585901 2.263260 3.717595 42 H 8.834309 4.505986 2.589167 5.989950 6.016244 43 H 7.291831 2.556634 4.508647 5.761175 5.359279 44 H 4.094759 2.295672 6.138629 3.359553 2.079124 45 H 3.531288 3.836638 6.740428 2.705883 2.048142 46 H 4.207409 4.672467 5.544625 2.582437 5.136146 47 H 3.481086 4.401213 6.593703 3.918598 5.940818 48 H 4.619246 3.528225 4.881589 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480346 6.441854 0.000000 9 N 9.224397 11.339663 7.628583 0.000000 10 C 1.319565 1.359512 5.768213 10.032898 0.000000 11 C 2.201651 1.320671 5.661027 11.374918 2.088868 12 C 2.435517 3.602599 3.348192 10.005483 3.474979 13 C 3.281342 4.363571 2.969789 10.016410 4.256142 14 C 4.615345 5.856758 2.477449 10.048907 5.712103 15 C 5.708720 6.853053 3.164465 10.350822 6.722528 16 C 4.747854 6.427215 1.301705 8.885667 6.006982 17 C 6.097658 8.073930 2.308075 7.753215 7.414756 18 C 5.302626 7.401913 1.381215 6.860045 6.610469 19 C 8.298019 10.464781 6.488041 1.157927 9.188341 20 C 5.691440 7.916764 2.466481 5.385890 6.925719 21 C 6.608863 8.853411 3.731777 4.830893 7.807590 22 C 7.330437 9.584679 4.877064 3.508254 8.428065 23 C 7.241143 9.463507 5.082470 2.596093 8.246355 24 C 6.413674 8.592276 4.250739 3.508555 7.413937 25 C 5.582899 7.776383 2.869321 4.832105 6.708976 26 C 3.968107 4.256286 4.434197 11.372076 4.565785 27 C 4.310887 4.309625 5.216642 11.585037 4.639618 28 C 5.374822 4.839114 6.565108 12.913739 5.453279 29 C 6.067252 5.297945 7.223642 13.977480 6.132255 30 C 5.829158 5.250730 6.683882 13.809346 6.075875 31 C 4.846877 4.747701 5.348170 12.568954 5.340551 32 H 2.099626 2.152036 6.400940 9.769857 1.080737 33 H 3.229959 2.150793 6.133816 12.303069 3.150014 34 H 3.214718 4.975893 1.978541 8.181335 4.337550 35 H 5.108553 6.101402 3.321218 10.943640 6.142866 36 H 6.974000 8.972848 3.350899 7.706300 8.280118 37 H 6.979162 9.173067 4.068959 5.637104 8.202529 38 H 8.164645 10.402174 5.836392 3.487596 9.234571 39 H 6.665278 8.738643 4.893295 3.488200 7.544734 40 H 5.159823 7.246197 2.520734 5.647899 6.256372 41 H 4.110453 4.391623 4.985144 10.808861 4.448989 42 H 7.003760 6.004653 8.298736 14.987768 6.940093 43 H 6.625938 5.928614 7.431466 14.701770 6.849215 44 H 3.264236 3.971108 4.035040 10.905906 4.128824 45 H 2.521487 4.196608 2.733625 9.136808 3.756163 46 H 5.583321 6.871481 2.968418 9.613083 6.584648 47 H 6.623797 7.853586 3.464581 10.531426 7.699785 48 H 6.029631 6.830788 4.169462 11.308867 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956856 2.518796 1.506663 2.483360 17 C 7.216273 4.762557 4.810629 3.914175 4.677925 18 C 6.680900 4.355691 4.268616 3.669747 4.344306 19 C 10.414708 8.933270 8.936914 8.922542 9.254921 20 C 7.408200 5.334090 5.287161 4.936560 5.475483 21 C 8.397299 6.367009 6.524183 6.143350 6.765267 22 C 9.284215 7.446895 7.594050 7.342825 7.879610 23 C 9.285388 7.636684 7.628393 7.536962 7.918411 24 C 8.402746 6.804500 6.607837 6.599994 6.859460 25 C 7.418293 5.607366 5.350853 5.237083 5.548811 26 C 3.205117 2.506567 1.523982 2.531170 3.006495 27 C 3.592861 3.568772 2.536965 3.623760 3.675425 28 C 4.221184 4.698788 3.806975 4.768892 4.683821 29 C 4.521311 5.054416 4.348111 5.121330 5.137444 30 C 4.214169 4.367914 3.843129 4.414492 4.679889 31 C 3.558516 3.090518 2.553830 3.112256 3.643531 32 H 3.132467 4.460881 5.181551 6.618733 7.568324 33 H 1.081515 2.856864 3.537732 4.810494 5.840021 34 H 4.348840 2.645267 1.931026 2.509665 3.071923 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138772 5.719121 5.868585 4.950109 5.679101 37 H 8.632647 6.514206 6.807168 6.304170 7.042545 38 H 10.123096 8.306575 8.554139 8.274259 8.860694 39 H 8.657709 7.269020 6.957029 7.080259 7.202140 40 H 6.864988 5.126942 4.638960 4.612769 4.771653 41 H 3.906268 3.820707 2.739666 3.875078 3.819065 42 H 5.344951 6.099435 5.431047 6.173120 6.106527 43 H 4.867291 5.044427 4.688195 5.085135 5.397082 44 H 2.736065 1.091209 2.188959 2.810562 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188989 46 H 6.001378 4.198216 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722142 1.400446 26 C 3.861020 6.236324 5.758810 10.319627 6.777513 27 C 4.886750 7.252598 6.585456 10.596486 7.417821 28 C 6.136800 8.537808 7.935503 11.943775 8.799179 29 C 6.574814 8.974333 8.560634 12.967999 9.573817 30 C 5.854489 8.179332 7.946962 12.750338 9.092496 31 C 4.506584 6.813966 6.585662 11.490566 7.752113 32 H 6.802741 8.040489 7.144889 9.018588 7.253479 33 H 5.688125 7.593689 7.199278 11.311429 8.078101 34 H 2.489411 4.245074 3.229226 7.127266 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734903 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879610 4.636445 2.673580 3.405810 40 H 3.776280 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180555 6.337317 9.863999 6.984304 42 H 7.639953 10.041077 9.638747 13.993087 10.647233 43 H 6.488287 8.720004 8.631024 13.624701 9.850631 44 H 3.342986 5.069724 4.941465 9.816859 6.063092 45 H 2.571644 3.923321 3.505803 8.053068 4.429487 46 H 2.756881 4.791199 4.174114 8.553905 5.068617 47 H 2.695087 4.494746 4.395856 9.426931 5.581234 48 H 3.437677 5.711752 5.399176 10.229320 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086656 9.048552 7.955428 6.740467 27 C 8.739139 9.657210 9.422716 8.216064 7.123682 28 C 10.121048 11.043100 10.790946 9.565953 8.494043 29 C 10.854822 11.875948 11.752530 10.585841 9.433798 30 C 10.305448 11.423960 11.461835 10.391296 9.153614 31 C 8.942486 10.082146 10.175686 9.154101 7.887124 32 H 8.053461 8.508963 8.218460 7.430895 6.914002 33 H 9.089911 10.064525 10.129291 9.234770 8.168177 34 H 5.155122 6.041664 5.872954 4.756778 3.573884 35 H 6.798195 8.069742 8.394609 7.545762 6.169696 36 H 2.924855 4.245392 5.261180 5.279979 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326867 9.130273 8.762107 7.500379 6.509251 42 H 11.934123 12.945652 12.796116 11.610056 10.478238 43 H 11.013408 12.183974 12.307554 11.286147 10.016447 44 H 7.009663 8.170438 8.489840 7.732972 6.498118 45 H 5.364784 6.456126 6.741668 6.029228 4.846733 46 H 6.425415 7.411083 7.280375 6.125295 4.893899 47 H 6.780598 7.934256 8.075940 7.110757 5.798502 48 H 7.825690 8.926534 8.915945 7.805371 6.523542 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533504 5.463551 6.245177 7.015534 7.070506 33 H 3.044797 3.539014 3.907040 3.884090 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287377 8.326586 9.605350 10.008494 9.167019 37 H 8.326576 9.166254 10.530218 11.147900 10.474809 38 H 10.060581 10.676146 12.062268 12.863721 12.365121 39 H 8.192056 8.270466 9.572227 10.686544 10.632280 40 H 5.930998 6.198409 7.549240 8.540936 8.353832 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969185 4.034990 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347477 3.694256 4.800375 5.516676 5.290038 47 H 4.007627 4.731027 5.656759 5.990230 5.435542 48 H 2.667863 3.178204 3.938775 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376459 0.000000 33 H 2.972027 4.165193 0.000000 34 H 4.434412 4.966303 4.925186 0.000000 35 H 2.796647 7.125230 4.720377 3.515219 0.000000 36 H 7.805748 8.861646 8.518137 5.285757 5.201911 37 H 9.093285 8.518412 9.254974 5.684141 6.805444 38 H 11.009701 9.277478 10.904811 7.065699 8.938839 39 H 9.467745 7.466302 9.520690 5.037351 8.088527 40 H 7.143627 6.519946 7.581275 2.783147 5.628328 41 H 3.371841 5.124929 4.127972 3.185734 4.516324 42 H 3.388286 7.773948 4.646103 6.937071 6.028471 43 H 2.134547 7.863779 3.942472 6.556776 4.534101 44 H 2.799665 5.165072 2.694386 3.631115 2.580060 45 H 4.099122 4.604426 3.798658 2.526058 3.094573 46 H 4.288521 7.319740 6.177157 2.624139 3.062930 47 H 4.442093 8.545834 6.759369 3.894066 2.514813 48 H 3.111747 7.776601 5.647113 3.725554 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257328 8.866661 10.172191 7.450057 5.536455 42 H 11.070705 12.230985 13.937766 11.671755 9.566050 43 H 9.655800 11.097063 13.091917 11.581387 9.260971 44 H 5.955757 7.009115 8.973036 8.261392 6.070436 45 H 4.829054 5.474582 7.277568 6.601001 4.538296 46 H 5.804393 6.861044 8.438299 6.353431 4.009272 47 H 5.388514 6.968898 8.867549 7.527524 5.133033 48 H 6.710706 8.105470 9.918243 8.070885 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552396 7.169195 6.066694 1.778073 0.000000 46 H 3.522742 6.479690 6.126833 4.755436 4.377610 47 H 4.896008 6.910720 6.020192 4.915414 4.848547 48 H 3.518281 5.183666 4.622093 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927670152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000008 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000043 -0.000002909 -0.000001237 2 9 -0.000000993 -0.000001322 -0.000000247 3 9 0.000001065 0.000002896 0.000000894 4 8 0.000000427 0.000000847 0.000000238 5 7 -0.000001935 0.000000771 0.000000818 6 7 -0.000002074 0.000001372 0.000001104 7 7 -0.000002896 0.000002174 0.000001635 8 7 0.000000550 -0.000000976 -0.000000461 9 7 0.000001254 0.000001251 0.000000128 10 6 -0.000002639 0.000002277 0.000001757 11 6 -0.000002590 0.000001178 0.000001296 12 6 -0.000001450 -0.000000316 0.000000278 13 6 -0.000000072 0.000000056 -0.000000022 14 6 0.000000523 -0.000001139 -0.000000649 15 6 0.000001860 -0.000000851 -0.000000858 16 6 0.000000457 -0.000001552 -0.000000787 17 6 0.000000237 -0.000002615 -0.000001113 18 6 0.000000481 -0.000001536 -0.000000758 19 6 0.000001337 0.000000655 0.000000179 20 6 0.000000643 -0.000000928 -0.000000571 21 6 0.000000207 -0.000001445 -0.000000750 22 6 0.000000239 -0.000000866 -0.000000431 23 6 0.000000872 0.000000246 -0.000000266 24 6 0.000001419 0.000000750 -0.000000209 25 6 0.000001080 0.000000246 -0.000000241 26 6 -0.000000057 0.000000399 0.000000196 27 6 0.000000507 0.000001484 0.000000449 28 6 0.000000489 0.000001848 0.000000655 29 6 0.000000087 0.000001191 0.000000460 30 6 -0.000000429 0.000000099 0.000000155 31 6 -0.000000445 -0.000000294 0.000000032 32 1 -0.000002807 0.000002950 0.000001991 33 1 -0.000002572 0.000000802 0.000001064 34 1 0.000000497 0.000000553 0.000000090 35 1 0.000000114 -0.000001736 -0.000000761 36 1 0.000000032 -0.000003276 -0.000001371 37 1 -0.000000279 -0.000002300 -0.000000861 38 1 0.000000055 -0.000001327 -0.000000531 39 1 0.000001862 0.000001578 0.000000154 40 1 0.000001546 0.000000587 -0.000000176 41 1 0.000000862 0.000002030 0.000000587 42 1 0.000000122 0.000001510 0.000000593 43 1 -0.000000805 -0.000000458 0.000000039 44 1 -0.000001852 -0.000000896 0.000000133 45 1 -0.000001468 -0.000000572 0.000000198 46 1 0.000002266 -0.000000198 -0.000000716 47 1 0.000002283 -0.000001631 -0.000001312 48 1 0.000001946 -0.000000610 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000035 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 75 107 162 DE= 1.59D-11 DEPred=-1.18D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00184 0.00236 0.00435 0.00633 0.00694 Eigenvalues --- 0.00730 0.01026 0.01169 0.01438 0.01637 Eigenvalues --- 0.01763 0.01830 0.01935 0.02097 0.02110 Eigenvalues --- 0.02151 0.02159 0.02186 0.02193 0.02203 Eigenvalues --- 0.02206 0.02214 0.02234 0.02236 0.02255 Eigenvalues --- 0.02269 0.02274 0.02284 0.02361 0.02430 Eigenvalues --- 0.02499 0.03016 0.03375 0.03843 0.04514 Eigenvalues --- 0.04867 0.04929 0.05201 0.05559 0.05600 Eigenvalues --- 0.05678 0.05872 0.06579 0.06984 0.07241 Eigenvalues --- 0.07829 0.08769 0.08825 0.09603 0.12840 Eigenvalues --- 0.14310 0.15121 0.15520 0.15957 0.15977 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16021 0.16045 0.16231 0.17835 0.17908 Eigenvalues --- 0.19266 0.20138 0.21923 0.22011 0.22153 Eigenvalues --- 0.22896 0.22970 0.23329 0.23473 0.23924 Eigenvalues --- 0.24369 0.24554 0.24669 0.24931 0.25028 Eigenvalues --- 0.25189 0.25352 0.25618 0.25832 0.27606 Eigenvalues --- 0.27929 0.29412 0.30413 0.31027 0.31531 Eigenvalues --- 0.33476 0.33939 0.34272 0.34569 0.34614 Eigenvalues --- 0.34690 0.34908 0.35000 0.35397 0.35484 Eigenvalues --- 0.35501 0.35515 0.35549 0.35584 0.35666 Eigenvalues --- 0.35830 0.35983 0.36157 0.36499 0.37518 Eigenvalues --- 0.38986 0.40051 0.40698 0.42554 0.42695 Eigenvalues --- 0.43664 0.43893 0.45671 0.45866 0.46125 Eigenvalues --- 0.46961 0.47029 0.47256 0.47529 0.48082 Eigenvalues --- 0.48842 0.49850 0.50539 0.52351 0.52695 Eigenvalues --- 0.53064 0.53743 0.55165 0.56564 0.60146 Eigenvalues --- 0.64603 0.67958 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.27606351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84327265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13705 -0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23695 0.00000 0.00000 0.00000 0.00000 1.23695 D6 -0.88286 -0.00000 0.00000 0.00001 0.00001 -0.88285 D7 -2.98105 0.00000 0.00000 0.00000 0.00000 -2.98104 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 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0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000014 0.000004 NO Predicted change in Energy=-8.146661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947528 6.664940 2 9 0 -2.011507 10.803125 2.889727 3 9 0 2.350448 9.529468 -0.057382 4 8 0 1.107032 8.410687 4.442224 5 7 0 1.134156 11.170716 5.057493 6 7 0 2.182711 10.901456 5.860897 7 7 0 2.701708 12.555641 4.412686 8 7 0 -0.483063 7.355939 6.490670 9 7 0 3.712671 4.224930 12.039353 10 6 0 3.095469 11.756077 5.439293 11 6 0 1.462187 12.153004 4.199048 12 6 0 -0.086753 10.392948 5.137919 13 6 0 -0.044990 9.172812 4.182698 14 6 0 -1.330237 8.307950 4.366117 15 6 0 -1.303557 7.079363 3.446972 16 6 0 -1.463244 7.860844 5.798751 17 6 0 -2.194690 7.255994 8.035841 18 6 0 -0.875996 7.013161 7.769678 19 6 0 2.938068 4.698237 11.320490 20 6 0 0.107475 6.424445 8.696823 21 6 0 -0.142991 6.372014 10.074302 22 6 0 0.779599 5.803805 10.938404 23 6 0 1.975759 5.285732 10.427667 24 6 0 2.242395 5.340210 9.055329 25 6 0 1.310170 5.907509 8.199280 26 6 0 0.061084 9.664465 2.744107 27 6 0 1.175301 9.353174 1.965819 28 6 0 1.265850 9.842493 0.671818 29 6 0 0.286648 10.641009 0.103424 30 6 0 -0.829846 10.957604 0.870878 31 6 0 -0.920227 10.467493 2.162845 32 1 0 4.075893 11.808864 5.890928 33 1 0 0.774527 12.537137 3.457941 34 1 0 0.973780 7.975262 5.303790 35 1 0 -2.195495 8.928234 4.118760 36 1 0 -2.751202 7.051513 8.938403 37 1 0 -1.057080 6.792578 10.479354 38 1 0 0.584395 5.766347 12.004039 39 1 0 3.171382 4.937443 8.667873 40 1 0 1.505810 5.947195 7.134016 41 1 0 1.965618 8.736372 2.373624 42 1 0 0.400014 11.002636 -0.911414 43 1 0 -1.629124 11.578411 0.483674 44 1 0 -0.935030 11.038163 4.903696 45 1 0 -0.171298 10.052923 6.171592 46 1 0 -0.415625 6.478936 3.655570 47 1 0 -2.191420 6.465175 3.611204 48 1 0 -1.283096 7.385990 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828258 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660521 4.226025 4.800438 0.000000 5 N 5.455257 3.837907 5.507722 2.827906 0.000000 6 N 5.987563 5.140913 6.077542 3.061642 1.348120 7 N 7.641773 5.254057 5.409492 4.441228 2.188838 8 N 2.555509 5.214022 7.458552 2.799469 4.384280 9 N 9.343830 12.639404 13.278734 9.056837 10.180327 10 C 7.260355 5.787021 5.977146 4.017420 2.082106 11 C 6.584015 3.950069 5.078301 3.766988 1.345147 12 C 4.072454 2.987857 5.803163 2.416293 1.449831 13 C 4.022170 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882763 2.440620 3.840138 15 C 3.723293 3.831204 5.624524 2.928121 5.027464 16 C 1.734122 4.173731 7.184904 2.957839 4.272142 17 C 1.716959 6.252854 9.556527 5.014854 5.939429 18 C 2.539534 6.282287 8.832022 4.117940 5.355550 19 C 8.188717 11.525872 12.375058 8.027797 9.185435 20 C 3.984518 7.575308 9.555533 4.800614 6.068434 21 C 4.696665 8.645474 10.901274 6.118746 7.058826 22 C 6.071687 9.877484 11.715607 7.007383 7.969602 23 C 6.755368 10.156794 11.317506 6.807758 8.011248 24 C 6.293537 9.271126 10.030108 5.656644 7.155815 25 C 4.977569 7.949337 9.075970 4.519141 6.132141 26 C 5.240813 2.369259 3.620463 2.355752 2.961761 27 C 6.417431 3.621010 2.346358 2.650570 3.586586 28 C 7.575744 4.072224 1.343901 4.036242 4.584285 29 C 7.801846 3.615424 2.349607 4.946974 5.053876 30 C 6.868931 2.344342 3.607701 4.795080 4.629305 31 C 5.549068 1.353477 4.062834 3.679102 3.618563 32 H 8.065703 6.861134 6.599636 4.739250 3.123406 33 H 6.731919 3.330413 4.887442 4.255227 2.134246 34 H 4.165578 4.768275 5.749168 0.974498 3.208942 35 H 2.834420 2.249353 6.202197 3.358447 4.122684 36 H 2.452826 7.155992 10.634437 6.078565 6.864787 37 H 4.417730 8.637005 11.407218 6.614272 7.305216 38 H 6.771101 10.732126 12.757660 8.027872 8.818386 39 H 7.120636 9.729108 9.893973 5.846459 7.485908 40 H 4.918533 7.346126 8.078508 3.670635 5.633404 41 H 6.582501 4.511691 2.585901 2.263260 3.717595 42 H 8.834305 4.505986 2.589167 5.989951 6.016233 43 H 7.291823 2.556634 4.508647 5.761175 5.359268 44 H 4.094730 2.295673 6.138633 3.359554 2.079124 45 H 3.531274 3.836641 6.740425 2.705879 2.048142 46 H 4.207420 4.672469 5.544630 2.582434 5.136147 47 H 3.481102 4.401217 6.593708 3.918596 5.940818 48 H 4.619254 3.528230 4.881594 3.307311 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480363 6.441870 0.000000 9 N 9.224429 11.339702 7.628584 0.000000 10 C 1.319565 1.359512 5.768231 10.032941 0.000000 11 C 2.201651 1.320671 5.661038 11.374947 2.088868 12 C 2.435518 3.602599 3.348196 10.005492 3.474980 13 C 3.281343 4.363574 2.969793 10.016415 4.256145 14 C 4.615349 5.856759 2.477449 10.048907 5.712106 15 C 5.708722 6.853056 3.164460 10.350814 6.722532 16 C 4.747859 6.427217 1.301705 8.885668 6.006988 17 C 6.097656 8.073922 2.308074 7.753217 7.414754 18 C 5.302638 7.401922 1.381215 6.860046 6.610482 19 C 8.298051 10.464818 6.488041 1.157927 9.188381 20 C 5.691460 7.916783 2.466481 5.385890 6.925742 21 C 6.608897 8.853443 3.731780 4.830893 7.807628 22 C 7.330474 9.584717 4.877067 3.508254 8.428109 23 C 7.241172 9.463539 5.082471 2.596093 8.246392 24 C 6.413690 8.592296 4.250737 3.508556 7.413960 25 C 5.582909 7.776396 2.869318 4.832106 6.708991 26 C 3.968102 4.256283 4.434199 11.372082 4.565781 27 C 4.310880 4.309626 5.216645 11.585043 4.639613 28 C 5.374811 4.839107 6.565111 12.913745 5.453268 29 C 6.067239 5.297931 7.223645 13.977486 6.132239 30 C 5.829146 5.250714 6.683884 13.809352 6.075859 31 C 4.846869 4.747690 5.348172 12.568960 5.340541 32 H 2.099626 2.152036 6.400962 9.769909 1.080737 33 H 3.229959 2.150793 6.133823 12.303094 3.150013 34 H 3.214731 4.975909 1.978544 8.181340 4.337567 35 H 5.108555 6.101399 3.321218 10.943642 6.142866 36 H 6.973995 8.972835 3.350899 7.706303 8.280111 37 H 6.979203 9.173105 4.068964 5.637104 8.202572 38 H 8.164689 10.402219 5.836395 3.487596 9.234621 39 H 6.665286 8.738659 4.893292 3.488201 7.544751 40 H 5.159818 7.246197 2.520728 5.647899 6.256373 41 H 4.110450 4.391631 4.985148 10.808868 4.448990 42 H 7.003745 6.004636 8.298739 14.987774 6.940074 43 H 6.625925 5.928593 7.431469 14.701775 6.849197 44 H 3.264236 3.971108 4.035038 10.905910 4.128824 45 H 2.521487 4.196607 2.733630 9.136812 3.756162 46 H 5.583323 6.871487 2.968412 9.613074 6.584653 47 H 6.623800 7.853588 3.464573 10.531414 7.699789 48 H 6.029632 6.830791 4.169458 11.308860 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827246 3.914047 2.551042 1.534591 0.000000 16 C 5.435055 2.956852 2.518795 1.506663 2.483361 17 C 7.216261 4.762544 4.810624 3.914174 4.677931 18 C 6.680904 4.355688 4.268616 3.669747 4.344305 19 C 10.414735 8.933278 8.936919 8.922542 9.254914 20 C 7.408212 5.334092 5.287163 4.936560 5.475479 21 C 8.397324 6.367021 6.524191 6.143353 6.765262 22 C 9.284243 7.446908 7.594058 7.342827 7.879604 23 C 9.285411 7.636691 7.628397 7.536962 7.918405 24 C 8.402758 6.804498 6.607836 6.599992 6.859454 25 C 7.418300 5.607361 5.350850 5.237080 5.548806 26 C 3.205116 2.506567 1.523982 2.531171 3.006497 27 C 3.592863 3.568771 2.536965 3.623761 3.675427 28 C 4.221181 4.698787 3.806975 4.768893 4.683826 29 C 4.521301 5.054415 4.348111 5.121331 5.137450 30 C 4.214156 4.367912 3.843128 4.414493 4.679895 31 C 3.558506 3.090518 2.553830 3.112256 3.643535 32 H 3.132467 4.460882 5.181553 6.618738 7.568328 33 H 1.081515 2.856865 3.537734 4.810492 5.840022 34 H 4.348853 2.645269 1.931027 2.509663 3.071917 35 H 4.876907 2.762402 2.165313 1.092981 2.159902 36 H 8.138755 5.719104 5.868579 4.950109 5.679108 37 H 8.632677 6.514225 6.807181 6.304176 7.042542 38 H 10.123131 8.306592 8.554151 8.274262 8.860687 39 H 8.657717 7.269014 6.957025 7.080254 7.202133 40 H 6.864983 5.126927 4.638950 4.612764 4.771650 41 H 3.906276 3.820707 2.739667 3.875079 3.819066 42 H 5.344940 6.099434 5.431046 6.173122 6.106534 43 H 4.867275 5.044425 4.688195 5.085136 5.397088 44 H 2.736064 1.091209 2.188959 2.810558 4.234378 45 H 3.312029 1.091442 2.178589 2.765467 4.188989 46 H 6.001382 4.198214 2.769874 2.164876 1.091994 47 H 6.785705 4.710401 3.502152 2.169643 1.092016 48 H 5.788083 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765106 2.455004 2.421152 25 C 4.155705 3.758878 2.487237 3.722142 1.400446 26 C 3.861020 6.236321 5.758811 10.319632 6.777516 27 C 4.886750 7.252597 6.585458 10.596493 7.417825 28 C 6.136801 8.537807 7.935505 11.943781 8.799182 29 C 6.574815 8.974330 8.560635 12.968005 9.573820 30 C 5.854489 8.179328 7.946962 12.750343 9.092498 31 C 4.506583 6.813960 6.585661 11.490570 7.752114 32 H 6.802749 8.040491 7.144905 9.018637 7.253507 33 H 5.688121 7.593674 7.199278 11.311452 8.078109 34 H 2.489410 4.245073 3.229228 7.127272 3.829908 35 H 2.120821 4.259097 4.328716 9.803635 5.703621 36 H 3.488735 1.079878 2.209929 6.601517 2.936597 37 H 4.818112 2.734898 2.724663 4.588571 2.160816 38 H 6.861876 5.068427 4.649419 2.673551 3.405616 39 H 6.185297 5.879614 4.636446 2.673580 3.405810 40 H 3.776277 4.027398 2.685768 4.597589 2.150692 41 H 4.924950 7.180555 6.337320 9.864006 6.984308 42 H 7.639954 10.041075 9.638748 13.993093 10.647236 43 H 6.488286 8.719999 8.631023 13.624706 9.850633 44 H 3.342975 5.069702 4.941455 9.816863 6.063087 45 H 2.571642 3.923309 3.505800 8.053072 4.429488 46 H 2.756882 4.791206 4.174113 8.553896 5.068612 47 H 2.695087 4.494754 4.395854 9.426919 5.581227 48 H 3.437677 5.711756 5.399175 10.229313 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086665 9.048557 7.955428 6.740464 27 C 8.739148 9.657219 9.422722 8.216065 7.123681 28 C 10.121056 11.043109 10.790952 9.565953 8.494042 29 C 10.854830 11.875957 11.752535 10.585841 9.433796 30 C 10.305456 11.423968 11.461839 10.391295 9.153612 31 C 8.942494 10.082154 10.175689 9.154100 7.887121 32 H 8.053505 8.509014 8.218505 7.430925 6.914023 33 H 9.089929 10.064548 10.129309 9.234779 8.168181 34 H 5.155131 6.041673 5.872959 4.756777 3.573881 35 H 6.798200 8.069746 8.394611 7.545760 6.169693 36 H 2.924850 4.245390 5.261183 5.279984 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130282 8.762113 7.500380 6.509251 42 H 11.934131 12.945660 12.796121 11.610056 10.478237 43 H 11.013415 12.183982 12.307558 11.286146 10.016444 44 H 7.009668 8.170445 8.489841 7.732966 6.498108 45 H 5.364796 6.456137 6.741672 6.029222 4.846723 46 H 6.425409 7.411075 7.280367 6.125288 4.893894 47 H 6.780588 7.934244 8.075929 7.110749 5.798497 48 H 7.825686 8.926529 8.915939 7.805365 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533500 5.463546 6.245164 7.015516 7.070489 33 H 3.044799 3.539021 3.907043 3.884084 3.429552 34 H 3.199750 3.616808 5.002701 5.884060 5.638983 35 H 2.742965 4.022187 4.969727 5.021709 4.065966 36 H 7.287371 8.326584 9.605348 10.008490 9.167013 37 H 8.326588 9.166267 10.530230 11.147912 10.474821 38 H 10.060593 10.676158 12.062280 12.863733 12.365132 39 H 8.192051 8.270462 9.572224 10.686541 10.632276 40 H 5.930989 6.198402 7.549234 8.540929 8.353824 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746473 3.990464 4.917550 4.969189 4.034993 45 H 3.457247 4.471186 5.688338 6.113774 5.417536 46 H 3.347479 3.694258 4.800380 5.516682 5.290043 47 H 4.007629 4.731029 5.656764 5.990237 5.435549 48 H 2.667866 3.178206 3.938780 4.281119 3.911061 31 32 33 34 35 31 C 0.000000 32 H 6.376448 0.000000 33 H 2.972018 4.165192 0.000000 34 H 4.434412 4.966321 4.925197 0.000000 35 H 2.796646 7.125231 4.720370 3.515218 0.000000 36 H 7.805740 8.861643 8.518116 5.285756 5.201909 37 H 9.093297 8.518462 9.254998 5.684153 6.805451 38 H 11.009712 9.277537 10.904840 7.065711 8.938845 39 H 9.467740 7.466324 9.520696 5.037346 8.088523 40 H 7.143618 6.519951 7.581268 2.783135 5.628323 41 H 3.371841 5.124929 4.127985 3.185734 4.516323 42 H 3.388286 7.773927 4.646096 6.937071 6.028471 43 H 2.134547 7.863760 3.942455 6.556776 4.534100 44 H 2.799669 5.165071 2.694386 3.631115 2.580057 45 H 4.099124 4.604425 3.798658 2.526056 3.094579 46 H 4.288524 7.319746 6.177160 2.624131 3.062930 47 H 4.442097 8.545839 6.759367 3.894059 2.514814 48 H 3.111753 7.776603 5.647115 3.725549 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294400 4.960129 4.302277 0.000000 40 H 4.753681 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866673 10.172203 7.450054 5.536448 42 H 11.070702 12.230998 13.937777 11.671752 9.566045 43 H 9.655792 11.097074 13.091927 11.581383 9.260964 44 H 5.955730 7.009126 8.973046 8.261382 6.070418 45 H 4.829039 5.474603 7.277585 6.600990 4.538276 46 H 5.804402 6.861039 8.438291 6.353424 4.009270 47 H 5.388525 6.968888 8.867536 7.527517 5.133032 48 H 6.710712 8.105468 9.918238 8.070878 5.680706 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484782 5.966499 4.506687 0.000000 45 H 4.552393 7.169193 6.066695 1.778074 0.000000 46 H 3.522743 6.479697 6.126839 4.755433 4.377607 47 H 4.896009 6.910728 6.020200 4.915411 4.848548 48 H 3.518282 5.183675 4.622102 4.442300 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359003 0.0722493 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926922566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000027 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 3.11D-15 for 1486. 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 3.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000129 -0.000003035 -0.000001251 2 9 -0.000001018 -0.000001296 -0.000000271 3 9 0.000000965 0.000002901 0.000000942 4 8 0.000000318 0.000000922 0.000000234 5 7 -0.000002126 0.000000539 0.000001004 6 7 -0.000002095 0.000001533 0.000001011 7 7 -0.000002819 0.000002069 0.000001747 8 7 0.000000705 -0.000000830 -0.000000588 9 7 0.000001244 0.000001251 0.000000143 10 6 -0.000002597 0.000002256 0.000001680 11 6 -0.000002489 0.000001275 0.000001240 12 6 -0.000001250 -0.000000188 0.000000284 13 6 0.000000004 -0.000000057 0.000000002 14 6 0.000000524 -0.000001110 -0.000000560 15 6 0.000001920 -0.000000931 -0.000000890 16 6 0.000000322 -0.000001480 -0.000000741 17 6 0.000000044 -0.000002701 -0.000001141 18 6 0.000000442 -0.000001442 -0.000000861 19 6 0.000001107 0.000000831 -0.000000110 20 6 0.000000597 -0.000000955 -0.000000394 21 6 0.000000235 -0.000001415 -0.000000663 22 6 0.000000582 -0.000000980 -0.000000550 23 6 0.000000872 0.000000228 -0.000000135 24 6 0.000001388 0.000000709 0.000000042 25 6 0.000001239 0.000000084 -0.000000247 26 6 0.000000002 0.000000426 0.000000202 27 6 0.000000475 0.000001509 0.000000461 28 6 0.000000629 0.000001821 0.000000544 29 6 0.000000031 0.000001172 0.000000530 30 6 -0.000000467 0.000000102 0.000000112 31 6 -0.000000432 -0.000000265 0.000000056 32 1 -0.000002831 0.000002932 0.000002000 33 1 -0.000002663 0.000000814 0.000001021 34 1 0.000000519 0.000000555 0.000000128 35 1 0.000000126 -0.000001766 -0.000000756 36 1 0.000000052 -0.000003334 -0.000001349 37 1 -0.000000307 -0.000002235 -0.000000881 38 1 0.000000044 -0.000001289 -0.000000576 39 1 0.000001803 0.000001590 0.000000151 40 1 0.000001500 0.000000590 -0.000000244 41 1 0.000000877 0.000002025 0.000000600 42 1 0.000000131 0.000001506 0.000000570 43 1 -0.000000803 -0.000000458 0.000000032 44 1 -0.000001831 -0.000000883 0.000000086 45 1 -0.000001519 -0.000000576 0.000000203 46 1 0.000002214 -0.000000191 -0.000000722 47 1 0.000002258 -0.000001633 -0.000001312 48 1 0.000001951 -0.000000589 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001251 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 0.000000044 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 75 107 163 DE= -2.64D-11 DEPred=-8.15D-12 R= 3.24D+00 Trust test= 3.24D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00435 0.00568 0.00688 Eigenvalues --- 0.00729 0.01023 0.01171 0.01434 0.01636 Eigenvalues --- 0.01764 0.01830 0.01935 0.02097 0.02111 Eigenvalues --- 0.02151 0.02159 0.02187 0.02196 0.02203 Eigenvalues --- 0.02206 0.02214 0.02233 0.02235 0.02255 Eigenvalues --- 0.02269 0.02274 0.02284 0.02360 0.02424 Eigenvalues --- 0.02499 0.03016 0.03360 0.03856 0.04512 Eigenvalues --- 0.04877 0.04919 0.05214 0.05561 0.05603 Eigenvalues --- 0.05677 0.05873 0.06579 0.06983 0.07262 Eigenvalues --- 0.07845 0.08607 0.08819 0.09478 0.12832 Eigenvalues --- 0.14318 0.15153 0.15497 0.15958 0.15978 Eigenvalues --- 0.15992 0.15998 0.16001 0.16005 0.16011 Eigenvalues --- 0.16021 0.16039 0.16227 0.17834 0.17936 Eigenvalues --- 0.19163 0.20121 0.21918 0.22009 0.22251 Eigenvalues --- 0.22894 0.22973 0.23363 0.23501 0.23926 Eigenvalues --- 0.24385 0.24550 0.24649 0.24923 0.25031 Eigenvalues --- 0.25178 0.25351 0.25613 0.25827 0.27538 Eigenvalues --- 0.27994 0.29401 0.30378 0.31077 0.31529 Eigenvalues --- 0.33471 0.33904 0.34268 0.34570 0.34615 Eigenvalues --- 0.34680 0.34935 0.35017 0.35400 0.35482 Eigenvalues --- 0.35499 0.35521 0.35551 0.35586 0.35660 Eigenvalues --- 0.35837 0.35991 0.36158 0.36491 0.37546 Eigenvalues --- 0.38944 0.39964 0.40612 0.42554 0.42692 Eigenvalues --- 0.43651 0.43926 0.45680 0.45868 0.46182 Eigenvalues --- 0.46943 0.47011 0.47279 0.47567 0.48080 Eigenvalues --- 0.48838 0.49921 0.50759 0.51715 0.52443 Eigenvalues --- 0.53056 0.53735 0.54906 0.56562 0.60148 Eigenvalues --- 0.64584 0.67975 1.30158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.77297847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24726561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 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 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.290528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947480 6.664924 2 9 0 -2.011509 10.803134 2.889729 3 9 0 2.350439 9.529462 -0.057385 4 8 0 1.107025 8.410687 4.442222 5 7 0 1.134166 11.170706 5.057503 6 7 0 2.182712 10.901435 5.860914 7 7 0 2.701738 12.555612 4.412704 8 7 0 -0.483063 7.355952 6.490671 9 7 0 3.712685 4.224969 12.039358 10 6 0 3.095482 11.756045 5.439315 11 6 0 1.462213 12.152990 4.199059 12 6 0 -0.086752 10.392952 5.137920 13 6 0 -0.044993 9.172815 4.182699 14 6 0 -1.330244 8.307958 4.366117 15 6 0 -1.303572 7.079374 3.446965 16 6 0 -1.463249 7.860842 5.798748 17 6 0 -2.194702 7.255949 8.035825 18 6 0 -0.876000 7.013151 7.769671 19 6 0 2.938080 4.698269 11.320493 20 6 0 0.107475 6.424447 8.696820 21 6 0 -0.142990 6.372021 10.074299 22 6 0 0.779604 5.803820 10.938403 23 6 0 1.975767 5.285755 10.427668 24 6 0 2.242404 5.340230 9.055330 25 6 0 1.310175 5.907519 8.199278 26 6 0 0.061080 9.664470 2.744108 27 6 0 1.175295 9.353175 1.965818 28 6 0 1.265843 9.842491 0.671815 29 6 0 0.286641 10.641007 0.103422 30 6 0 -0.829850 10.957607 0.870878 31 6 0 -0.920230 10.467499 2.162846 32 1 0 4.075905 11.808821 5.890956 33 1 0 0.774562 12.537129 3.457947 34 1 0 0.973777 7.975268 5.303792 35 1 0 -2.195500 8.928245 4.118766 36 1 0 -2.751216 7.051443 8.938380 37 1 0 -1.057082 6.792581 10.479348 38 1 0 0.584400 5.766365 12.004038 39 1 0 3.171394 4.937469 8.667877 40 1 0 1.505814 5.947204 7.134014 41 1 0 1.965612 8.736372 2.373623 42 1 0 0.400006 11.002632 -0.911417 43 1 0 -1.629127 11.578414 0.483673 44 1 0 -0.935020 11.038175 4.903689 45 1 0 -0.171309 10.052928 6.171593 46 1 0 -0.415642 6.478942 3.655559 47 1 0 -2.191437 6.465191 3.611195 48 1 0 -1.283111 7.386008 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660527 4.226026 4.800438 0.000000 5 N 5.455291 3.837919 5.507730 2.827899 0.000000 6 N 5.987586 5.140923 6.077558 3.061636 1.348119 7 N 7.641809 5.254077 5.409501 4.441215 2.188838 8 N 2.555509 5.214019 7.458547 2.799462 4.384262 9 N 9.343828 12.639398 13.278726 9.056830 10.180291 10 C 7.260382 5.787036 5.977163 4.017409 2.082106 11 C 6.584055 3.950088 5.078303 3.766977 1.345147 12 C 4.072491 2.987859 5.803164 2.416294 1.449831 13 C 4.022184 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723272 3.831197 5.624517 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252870 9.556527 5.014858 5.939451 18 C 2.539534 6.282292 8.832018 4.117938 5.355547 19 C 8.188716 11.525866 12.375050 8.027790 9.185401 20 C 3.984517 7.575308 9.555528 4.800609 6.068418 21 C 4.696665 8.645471 10.901268 6.118741 7.058807 22 C 6.071687 9.877480 11.715600 7.007376 7.969577 23 C 6.755366 10.156789 11.317498 6.807751 8.011218 24 C 6.293535 9.271123 10.030100 5.656638 7.155785 25 C 4.977567 7.949337 9.075964 4.519136 6.132118 26 C 5.240825 2.369259 3.620463 2.355752 2.961766 27 C 6.417438 3.621010 2.346358 2.650570 3.586590 28 C 7.575750 4.072224 1.343901 4.036242 4.584294 29 C 7.801854 3.615423 2.349607 4.946973 5.053889 30 C 6.868944 2.344342 3.607701 4.795080 4.629320 31 C 5.549084 1.353477 4.062833 3.679102 3.618574 32 H 8.065725 6.861149 6.599657 4.739239 3.123406 33 H 6.731965 3.330435 4.887434 4.255215 2.134246 34 H 4.165584 4.768276 5.749169 0.974498 3.208926 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452827 7.156014 10.634438 6.078570 6.864818 37 H 4.417731 8.637001 11.407211 6.614266 7.305200 38 H 6.771102 10.732121 12.757653 8.027866 8.818361 39 H 7.120634 9.729106 9.893966 5.846453 7.485876 40 H 4.918530 7.346127 8.078502 3.670630 5.633383 41 H 6.582504 4.511692 2.585901 2.263260 3.717593 42 H 8.834312 4.505986 2.589167 5.989950 6.016248 43 H 7.291838 2.556634 4.508647 5.761175 5.359285 44 H 4.094785 2.295671 6.138625 3.359553 2.079123 45 H 3.531306 3.836636 6.740430 2.705886 2.048143 46 H 4.207398 4.672464 5.544621 2.582439 5.136146 47 H 3.481068 4.401209 6.593700 3.918599 5.940818 48 H 4.619236 3.528220 4.881587 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480335 6.441846 0.000000 9 N 9.224380 11.339642 7.628584 0.000000 10 C 1.319565 1.359512 5.768202 10.032876 0.000000 11 C 2.201651 1.320671 5.661021 11.374903 2.088868 12 C 2.435517 3.602599 3.348188 10.005478 3.474979 13 C 3.281342 4.363571 2.969787 10.016408 4.256142 14 C 4.615344 5.856758 2.477450 10.048908 5.712102 15 C 5.708719 6.853053 3.164471 10.350831 6.722528 16 C 4.747853 6.427216 1.301705 8.885667 6.006982 17 C 6.097669 8.073943 2.308075 7.753215 7.414767 18 C 5.302624 7.401913 1.381215 6.860045 6.610467 19 C 8.298003 10.464762 6.488041 1.157927 9.188320 20 C 5.691432 7.916757 2.466481 5.385890 6.925710 21 C 6.608865 8.853414 3.731777 4.830893 7.807592 22 C 7.330436 9.584677 4.877065 3.508253 8.428062 23 C 7.241128 9.463490 5.082471 2.596093 8.246337 24 C 6.413646 8.592247 4.250739 3.508555 7.413905 25 C 5.582873 7.776358 2.869321 4.832105 6.708948 26 C 3.968109 4.256288 4.434195 11.372074 4.565789 27 C 4.310890 4.309627 5.216641 11.585035 4.639621 28 C 5.374826 4.839119 6.565107 12.913737 5.453286 29 C 6.067258 5.297954 7.223641 13.977478 6.132264 30 C 5.829163 5.250740 6.683880 13.809344 6.075883 31 C 4.846881 4.747708 5.348168 12.568952 5.340557 32 H 2.099626 2.152036 6.400929 9.769831 1.080737 33 H 3.229959 2.150793 6.133811 12.303056 3.150014 34 H 3.214710 4.975886 1.978539 8.181333 4.337542 35 H 5.108552 6.101404 3.321217 10.943640 6.142865 36 H 6.974015 8.972867 3.350899 7.706299 8.280134 37 H 6.979175 9.173082 4.068959 5.637104 8.202542 38 H 8.164650 10.402180 5.836393 3.487595 9.234575 39 H 6.665240 8.738603 4.893295 3.488200 7.544690 40 H 5.159786 7.246160 2.520733 5.647900 6.256332 41 H 4.110454 4.391621 4.985143 10.808860 4.448989 42 H 7.003767 6.004664 8.298734 14.987766 6.940103 43 H 6.625944 5.928625 7.431465 14.701768 6.849225 44 H 3.264236 3.971107 4.035040 10.905903 4.128824 45 H 2.521488 4.196608 2.733621 9.136804 3.756164 46 H 5.583321 6.871480 2.968426 9.613094 6.584648 47 H 6.623797 7.853586 3.464589 10.531438 7.699784 48 H 6.029631 6.830789 4.169467 11.308875 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216287 4.762572 4.810634 3.914175 4.677919 18 C 6.680902 4.355695 4.268617 3.669747 4.344306 19 C 10.414694 8.933265 8.936912 8.922543 9.254929 20 C 7.408196 5.334090 5.287160 4.936561 5.475487 21 C 8.397304 6.367015 6.524186 6.143351 6.765269 22 C 9.284215 7.446899 7.594052 7.342826 7.879613 23 C 9.285376 7.636680 7.628391 7.536963 7.918418 24 C 8.402723 6.804488 6.607831 6.599995 6.859470 25 C 7.418273 5.607355 5.350846 5.237084 5.548820 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592861 3.568771 2.536965 3.623760 3.675424 28 C 4.221187 4.698788 3.806975 4.768891 4.683818 29 C 4.521317 5.054417 4.348111 5.121329 5.137439 30 C 4.214177 4.367915 3.843129 4.414491 4.679885 31 C 3.558522 3.090519 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856863 3.537731 4.810496 5.840021 34 H 4.348834 2.645265 1.931026 2.509666 3.071929 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138791 5.719139 5.868592 4.950109 5.679093 37 H 8.632662 6.514220 6.807175 6.304171 7.042544 38 H 10.123103 8.306583 8.554144 8.274260 8.860696 39 H 8.657676 7.269003 6.957020 7.080259 7.202152 40 H 6.864957 5.126923 4.638948 4.612769 4.771666 41 H 3.906265 3.820706 2.739666 3.875079 3.819066 42 H 5.344958 6.099436 5.431047 6.173119 6.106522 43 H 4.867301 5.044428 4.688195 5.085134 5.397077 44 H 2.736063 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178590 2.765464 4.188990 46 H 6.001378 4.198217 2.769875 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169643 1.092016 48 H 5.788081 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789797 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722141 1.400446 26 C 3.861021 6.236329 5.758811 10.319625 6.777513 27 C 4.886750 7.252600 6.585456 10.596485 7.417821 28 C 6.136800 8.537810 7.935503 11.943773 8.799178 29 C 6.574814 8.974336 8.560634 12.967997 9.573817 30 C 5.854490 8.179337 7.946962 12.750336 9.092496 31 C 4.506585 6.813971 6.585663 11.490564 7.752113 32 H 6.802740 8.040498 7.144885 9.018563 7.253467 33 H 5.688129 7.593705 7.199281 11.311417 8.078098 34 H 2.489412 4.245077 3.229226 7.127265 3.829904 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601513 2.936595 37 H 4.818108 2.734903 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879610 4.636445 2.673579 3.405810 40 H 3.776279 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180556 6.337317 9.863998 6.984303 42 H 7.639953 10.041079 9.638747 13.993085 10.647232 43 H 6.488288 8.720010 8.631025 13.624699 9.850631 44 H 3.342993 5.069744 4.941473 9.816857 6.063095 45 H 2.571646 3.923337 3.505808 8.053065 4.429488 46 H 2.756880 4.791192 4.174115 8.553915 5.068622 47 H 2.695086 4.494736 4.395857 9.426941 5.581239 48 H 3.437676 5.711747 5.399177 10.229327 6.521003 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038257 9.086659 9.048551 7.955423 6.740461 27 C 8.739143 9.657213 9.422715 8.216058 7.123676 28 C 10.121051 11.043102 10.790945 9.565947 8.494037 29 C 10.854825 11.875951 11.752529 10.585835 9.433792 30 C 10.305452 11.423962 11.461833 10.391290 9.153609 31 C 8.942490 10.082149 10.175684 9.154095 7.887118 32 H 8.053461 8.508958 8.218438 7.430859 6.913970 33 H 9.089916 10.064527 10.129281 9.234750 8.168160 34 H 5.155124 6.041666 5.872952 4.756772 3.573877 35 H 6.798195 8.069741 8.394609 7.545761 6.169695 36 H 2.924854 4.245391 5.261179 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130276 8.762106 7.500373 6.509245 42 H 11.934126 12.945654 12.796114 11.610050 10.478232 43 H 11.013412 12.183977 12.307553 11.286141 10.016442 44 H 7.009673 8.170446 8.489839 7.732964 6.498111 45 H 5.364793 6.456132 6.741666 6.029218 4.846723 46 H 6.425418 7.411088 7.280384 6.125308 4.893910 47 H 6.780599 7.934259 8.075949 7.110772 5.798516 48 H 7.825692 8.926537 8.915952 7.805380 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533508 5.463556 6.245185 7.015544 7.070515 33 H 3.044798 3.539012 3.907040 3.884094 3.429571 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021709 4.065966 36 H 7.287382 8.326589 9.605353 10.008498 9.167025 37 H 8.326583 9.166261 10.530224 11.147907 10.474816 38 H 10.060586 10.676151 12.062273 12.863726 12.365126 39 H 8.192046 8.270456 9.572218 10.686535 10.632272 40 H 5.930987 6.198397 7.549229 8.540925 8.353822 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917541 4.969181 4.034987 45 H 3.457247 4.471189 5.688342 6.113776 5.417536 46 H 3.347476 3.694254 4.800372 5.516671 5.290033 47 H 4.007626 4.731026 5.656757 5.990225 5.435537 48 H 2.667861 3.178203 3.938771 4.281106 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972032 4.165193 0.000000 34 H 4.434412 4.966295 4.925181 0.000000 35 H 2.796647 7.125229 4.720380 3.515219 0.000000 36 H 7.805755 8.861660 8.518158 5.285760 5.201912 37 H 9.093291 8.518425 9.254989 5.684146 6.805444 38 H 11.009706 9.277481 10.904819 7.065703 8.938839 39 H 9.467736 7.466251 9.520662 5.037342 8.088526 40 H 7.143617 6.519902 7.581248 2.783132 5.628327 41 H 3.371841 5.124931 4.127968 3.185735 4.516325 42 H 3.388286 7.773960 4.646108 6.937072 6.028471 43 H 2.134547 7.863789 3.942481 6.556776 4.534101 44 H 2.799662 5.165071 2.694384 3.631114 2.580061 45 H 4.099121 4.604427 3.798657 2.526058 3.094569 46 H 4.288517 7.319740 6.177157 2.624147 3.062930 47 H 4.442089 8.545833 6.759369 3.894072 2.514813 48 H 3.111742 7.776602 5.647112 3.725560 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304709 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959721 2.479204 0.000000 41 H 8.257330 8.866667 10.172196 7.450047 5.536443 42 H 11.070709 12.230992 13.937771 11.671746 9.566040 43 H 9.655807 11.097069 13.091922 11.581379 9.260962 44 H 5.955782 7.009133 8.973047 8.261378 6.070421 45 H 4.829073 5.474597 7.277578 6.600986 4.538279 46 H 5.804383 6.861043 8.438303 6.353447 4.009288 47 H 5.388501 6.968892 8.867549 7.527544 5.133053 48 H 6.710699 8.105469 9.918245 8.070897 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966491 4.506682 0.000000 45 H 4.552398 7.169195 6.066693 1.778074 0.000000 46 H 3.522742 6.479685 6.126828 4.755437 4.377613 47 H 4.896009 6.910714 6.020186 4.915415 4.848547 48 H 3.518283 5.183660 4.622086 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926119717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000033 -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 3.44D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1358 717. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000096 -0.000002860 -0.000001206 2 9 -0.000000932 -0.000001348 -0.000000286 3 9 0.000001099 0.000002898 0.000000870 4 8 0.000000529 0.000000830 0.000000230 5 7 -0.000001978 0.000000958 0.000000699 6 7 -0.000001897 0.000001254 0.000001382 7 7 -0.000003151 0.000002195 0.000001736 8 7 0.000000545 -0.000000998 -0.000000649 9 7 0.000001339 0.000001201 0.000000171 10 6 -0.000002642 0.000002241 0.000001615 11 6 -0.000002449 0.000001261 0.000001085 12 6 -0.000001571 -0.000000380 0.000000265 13 6 -0.000000209 -0.000000039 0.000000023 14 6 0.000000541 -0.000001106 -0.000000599 15 6 0.000001793 -0.000000819 -0.000000876 16 6 0.000000438 -0.000001542 -0.000000798 17 6 0.000000200 -0.000002536 -0.000001140 18 6 0.000000423 -0.000001586 -0.000000571 19 6 0.000000963 0.000000870 -0.000000077 20 6 0.000000651 -0.000000903 -0.000000674 21 6 0.000000161 -0.000001457 -0.000000585 22 6 0.000000334 -0.000000865 -0.000000452 23 6 0.000001136 0.000000111 -0.000000169 24 6 0.000001354 0.000000711 -0.000000032 25 6 0.000001238 0.000000205 -0.000000307 26 6 -0.000000022 0.000000396 0.000000124 27 6 0.000000515 0.000001460 0.000000481 28 6 0.000000462 0.000001860 0.000000686 29 6 0.000000108 0.000001201 0.000000418 30 6 -0.000000420 0.000000093 0.000000222 31 6 -0.000000540 -0.000000251 0.000000016 32 1 -0.000002807 0.000002936 0.000002015 33 1 -0.000002512 0.000000792 0.000001145 34 1 0.000000487 0.000000541 0.000000075 35 1 0.000000133 -0.000001748 -0.000000747 36 1 0.000000022 -0.000003253 -0.000001379 37 1 -0.000000259 -0.000002295 -0.000000848 38 1 0.000000027 -0.000001277 -0.000000539 39 1 0.000001833 0.000001560 0.000000102 40 1 0.000001547 0.000000556 -0.000000180 41 1 0.000000853 0.000002032 0.000000591 42 1 0.000000121 0.000001512 0.000000596 43 1 -0.000000816 -0.000000459 0.000000040 44 1 -0.000001871 -0.000000913 0.000000196 45 1 -0.000001445 -0.000000567 0.000000185 46 1 0.000002300 -0.000000206 -0.000000718 47 1 0.000002324 -0.000001622 -0.000001325 48 1 0.000001950 -0.000000639 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 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 0.000000308 RMS 0.000000063 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 75 164 DE= 1.27D-11 DEPred=-1.29D-11 R=-9.87D-01 Trust test=-9.87D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00216 0.00236 0.00435 0.00639 0.00674 Eigenvalues --- 0.00728 0.01015 0.01176 0.01429 0.01639 Eigenvalues --- 0.01763 0.01830 0.01935 0.02097 0.02108 Eigenvalues --- 0.02151 0.02159 0.02188 0.02195 0.02204 Eigenvalues --- 0.02206 0.02214 0.02234 0.02237 0.02255 Eigenvalues --- 0.02269 0.02274 0.02284 0.02360 0.02421 Eigenvalues --- 0.02499 0.03016 0.03367 0.03854 0.04518 Eigenvalues --- 0.04853 0.04917 0.05201 0.05562 0.05604 Eigenvalues --- 0.05677 0.05870 0.06579 0.06975 0.07222 Eigenvalues --- 0.07861 0.08708 0.08841 0.09571 0.12826 Eigenvalues --- 0.14310 0.15150 0.15516 0.15958 0.15979 Eigenvalues --- 0.15992 0.15998 0.16001 0.16004 0.16011 Eigenvalues --- 0.16022 0.16039 0.16227 0.17835 0.17915 Eigenvalues --- 0.19118 0.20065 0.21916 0.22008 0.22361 Eigenvalues --- 0.22895 0.22981 0.23299 0.23554 0.23930 Eigenvalues --- 0.24393 0.24555 0.24689 0.24933 0.25032 Eigenvalues --- 0.25191 0.25351 0.25616 0.25825 0.27611 Eigenvalues --- 0.28079 0.29399 0.30406 0.31171 0.31530 Eigenvalues --- 0.33470 0.33969 0.34315 0.34571 0.34616 Eigenvalues --- 0.34711 0.34949 0.35027 0.35401 0.35481 Eigenvalues --- 0.35499 0.35522 0.35550 0.35588 0.35666 Eigenvalues --- 0.35834 0.35986 0.36157 0.36609 0.37539 Eigenvalues --- 0.38965 0.39994 0.40601 0.42553 0.42692 Eigenvalues --- 0.43658 0.43932 0.45688 0.45868 0.46196 Eigenvalues --- 0.46954 0.47008 0.47282 0.47578 0.48084 Eigenvalues --- 0.48837 0.49935 0.50778 0.51977 0.52697 Eigenvalues --- 0.53023 0.53750 0.54892 0.56576 0.60146 Eigenvalues --- 0.64643 0.68067 1.30154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.49497834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16016814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 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0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000214 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.032670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947561 6.664952 2 9 0 -2.011510 10.803116 2.889717 3 9 0 2.350462 9.529471 -0.057372 4 8 0 1.107037 8.410699 4.442232 5 7 0 1.134139 11.170731 5.057494 6 7 0 2.182699 10.901478 5.860895 7 7 0 2.701680 12.555666 4.412681 8 7 0 -0.483062 7.355931 6.490667 9 7 0 3.712661 4.224892 12.039340 10 6 0 3.095451 11.756102 5.439286 11 6 0 1.462161 12.153021 4.199048 12 6 0 -0.086763 10.392952 5.137920 13 6 0 -0.044988 9.172815 4.182701 14 6 0 -1.330231 8.307946 4.366117 15 6 0 -1.303539 7.079354 3.446977 16 6 0 -1.463241 7.860847 5.798752 17 6 0 -2.194680 7.256023 8.035851 18 6 0 -0.875992 7.013168 7.769681 19 6 0 2.938059 4.698207 11.320480 20 6 0 0.107476 6.424442 8.696823 21 6 0 -0.142976 6.372036 10.074306 22 6 0 0.779612 5.803818 10.938405 23 6 0 1.975754 5.285712 10.427661 24 6 0 2.242376 5.340164 9.055319 25 6 0 1.310155 5.907473 8.199273 26 6 0 0.061088 9.664466 2.744108 27 6 0 1.175308 9.353177 1.965826 28 6 0 1.265860 9.842493 0.671823 29 6 0 0.286657 10.641003 0.103423 30 6 0 -0.829841 10.957595 0.870873 31 6 0 -0.920225 10.467486 2.162841 32 1 0 4.075876 11.808895 5.890916 33 1 0 0.774495 12.537152 3.457944 34 1 0 0.973782 7.975265 5.303794 35 1 0 -2.195492 8.928222 4.118753 36 1 0 -2.751189 7.051556 8.938419 37 1 0 -1.057051 6.792626 10.479362 38 1 0 0.584419 5.766379 12.004042 39 1 0 3.171350 4.937372 8.667858 40 1 0 1.505783 5.947141 7.134006 41 1 0 1.965627 8.736379 2.373635 42 1 0 0.400025 11.002628 -0.911415 43 1 0 -1.629121 11.578397 0.483664 44 1 0 -0.935046 11.038158 4.903698 45 1 0 -0.171304 10.052926 6.171594 46 1 0 -0.415602 6.478935 3.655582 47 1 0 -2.191397 6.465160 3.611209 48 1 0 -1.283075 7.385976 2.398801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828247 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660515 4.226027 4.800437 0.000000 5 N 5.455228 3.837904 5.507725 2.827907 0.000000 6 N 5.987539 5.140911 6.077535 3.061639 1.348120 7 N 7.641745 5.254048 5.409490 4.441229 2.188838 8 N 2.555509 5.214027 7.458549 2.799471 4.384293 9 N 9.343829 12.639413 13.278727 9.056837 10.180355 10 C 7.260330 5.787014 5.977135 4.017416 2.082106 11 C 6.583985 3.950061 5.078307 3.766992 1.345147 12 C 4.072426 2.987860 5.803165 2.416292 1.449831 13 C 4.022159 2.863023 4.882992 1.405468 2.479370 14 C 2.842629 2.978216 5.882761 2.440621 3.840138 15 C 3.723311 3.831209 5.624523 2.928121 5.027465 16 C 1.734122 4.173731 7.184903 2.957839 4.272140 17 C 1.716959 6.252848 9.556524 5.014849 5.939409 18 C 2.539534 6.282288 8.832018 4.117937 5.355549 19 C 8.188716 11.525880 12.375051 8.027797 9.185461 20 C 3.984518 7.575313 9.555528 4.800612 6.068444 21 C 4.696665 8.645473 10.901262 6.118736 7.058817 22 C 6.071687 9.877485 11.715595 7.007374 7.969602 23 C 6.755367 10.156802 11.317500 6.807758 8.011270 24 C 6.293536 9.271139 10.030110 5.656654 7.155857 25 C 4.977568 7.949350 9.075973 4.519154 6.132181 26 C 5.240806 2.369259 3.620463 2.355752 2.961761 27 C 6.417426 3.621010 2.346358 2.650569 3.586588 28 C 7.575741 4.072224 1.343901 4.036242 4.584287 29 C 7.801841 3.615423 2.349607 4.946973 5.053876 30 C 6.868925 2.344341 3.607701 4.795079 4.629303 31 C 5.549060 1.353477 4.062833 3.679103 3.618561 32 H 8.065680 6.861127 6.599619 4.739244 3.123406 33 H 6.731887 3.330404 4.887460 4.255235 2.134247 34 H 4.165571 4.768278 5.749165 0.974498 3.208953 35 H 2.834420 2.249356 6.202195 3.358447 4.122684 36 H 2.452826 7.155985 10.634433 6.078558 6.864762 37 H 4.417731 8.636998 11.407201 6.614255 7.305188 38 H 6.771102 10.732124 12.757644 8.027859 8.818375 39 H 7.120636 9.729126 9.893982 5.846477 7.485968 40 H 4.918532 7.346144 8.078520 3.670662 5.633464 41 H 6.582496 4.511691 2.585902 2.263258 3.717599 42 H 8.834301 4.505986 2.589167 5.989950 6.016233 43 H 7.291816 2.556633 4.508647 5.761175 5.359265 44 H 4.094693 2.295678 6.138642 3.359553 2.079124 45 H 3.531243 3.836646 6.740425 2.705875 2.048143 46 H 4.207439 4.672473 5.544628 2.582432 5.136146 47 H 3.481131 4.401223 6.593707 3.918595 5.940819 48 H 4.619270 3.528237 4.881593 3.307311 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480380 6.441883 0.000000 9 N 9.224466 11.339744 7.628582 0.000000 10 C 1.319565 1.359512 5.768247 10.032985 0.000000 11 C 2.201652 1.320671 5.661050 11.374979 2.088868 12 C 2.435518 3.602599 3.348205 10.005507 3.474979 13 C 3.281341 4.363572 2.969795 10.016419 4.256141 14 C 4.615349 5.856757 2.477447 10.048903 5.712104 15 C 5.708720 6.853055 3.164448 10.350793 6.722528 16 C 4.747860 6.427215 1.301705 8.885666 6.006988 17 C 6.097641 8.073903 2.308075 7.753216 7.414738 18 C 5.302641 7.401923 1.381215 6.860045 6.610486 19 C 8.298085 10.464856 6.488040 1.157927 9.188422 20 C 5.691475 7.916797 2.466481 5.385889 6.925759 21 C 6.608891 8.853437 3.731779 4.830892 7.807624 22 C 7.330478 9.584721 4.877066 3.508254 8.428114 23 C 7.241202 9.463571 5.082470 2.596092 8.246427 24 C 6.413744 8.592351 4.250737 3.508555 7.414020 25 C 5.582959 7.776445 2.869319 4.832104 6.709045 26 C 3.968096 4.256278 4.434201 11.372083 4.565773 27 C 4.310874 4.309623 5.216644 11.585040 4.639604 28 C 5.374804 4.839102 6.565110 12.913742 5.453257 29 C 6.067232 5.297922 7.223645 13.977485 6.132226 30 C 5.829139 5.250703 6.683886 13.809355 6.075848 31 C 4.846864 4.747681 5.348175 12.568964 5.340531 32 H 2.099626 2.152036 6.400978 9.769961 1.080737 33 H 3.229959 2.150792 6.133833 12.303123 3.150013 34 H 3.214741 4.975920 1.978545 8.181341 4.337576 35 H 5.108557 6.101396 3.321219 10.943642 6.142864 36 H 6.973973 8.972809 3.350900 7.706302 8.280089 37 H 6.979175 9.173075 4.068963 5.637104 8.202544 38 H 8.164680 10.402210 5.836394 3.487597 9.234614 39 H 6.665361 8.738737 4.893293 3.488199 7.544834 40 H 5.159892 7.246267 2.520730 5.647898 6.256449 41 H 4.110444 4.391632 4.985145 10.808862 4.448982 42 H 7.003737 6.004627 8.298739 14.987772 6.940060 43 H 6.625919 5.928581 7.431471 14.701779 6.849185 44 H 3.264237 3.971109 4.035041 10.905923 4.128826 45 H 2.521489 4.196608 2.733639 9.136828 3.756165 46 H 5.583319 6.871485 2.968397 9.613047 6.584647 47 H 6.623799 7.853587 3.464558 10.531386 7.699785 48 H 6.029630 6.830789 4.169448 11.308839 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754994 2.547380 1.559965 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435052 2.956848 2.518794 1.506663 2.483361 17 C 7.216241 4.762525 4.810616 3.914175 4.677939 18 C 6.680903 4.355684 4.268614 3.669745 4.344301 19 C 10.414765 8.933292 8.936922 8.922538 9.254895 20 C 7.408223 5.334097 5.287163 4.936558 5.475469 21 C 8.397315 6.367011 6.524183 6.143350 6.765257 22 C 9.284244 7.446904 7.594053 7.342824 7.879594 23 C 9.285436 7.636703 7.628400 7.536959 7.918388 24 C 8.402804 6.804525 6.607847 6.599990 6.859431 25 C 7.418340 5.607386 5.350861 5.237079 5.548785 26 C 3.205115 2.506569 1.523982 2.531171 3.006499 27 C 3.592867 3.568773 2.536965 3.623760 3.675427 28 C 4.221184 4.698790 3.806975 4.768892 4.683826 29 C 4.521299 5.054417 4.348111 5.121332 5.137452 30 C 4.214151 4.367915 3.843129 4.414494 4.679899 31 C 3.558501 3.090520 2.553831 3.112257 3.643539 32 H 3.132467 4.460881 5.181549 6.618736 7.568323 33 H 1.081515 2.856865 3.537738 4.810492 5.840026 34 H 4.348864 2.645275 1.931027 2.509660 3.071908 35 H 4.876904 2.762404 2.165313 1.092981 2.159902 36 H 8.138728 5.719081 5.868570 4.950109 5.679120 37 H 8.632648 6.514200 6.807166 6.304172 7.042543 38 H 10.123120 8.306581 8.554141 8.274258 8.860680 39 H 8.657781 7.269052 6.957042 7.080253 7.202105 40 H 6.865044 5.126967 4.638972 4.612764 4.771622 41 H 3.906283 3.820708 2.739666 3.875077 3.819063 42 H 5.344938 6.099436 5.431047 6.173122 6.106536 43 H 4.867267 5.044428 4.688195 5.085137 5.397093 44 H 2.736065 1.091209 2.188960 2.810556 4.234378 45 H 3.312030 1.091442 2.178588 2.765468 4.188988 46 H 6.001382 4.198212 2.769873 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239793 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430108 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608799 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401047 22 C 5.973088 4.402287 3.774171 2.455046 2.421081 23 C 6.315441 5.195710 4.263968 1.438165 2.789798 24 C 5.539915 4.939362 3.765106 2.455003 2.421152 25 C 4.155706 3.758878 2.487237 3.722141 1.400447 26 C 3.861019 6.236315 5.758808 10.319634 6.777515 27 C 4.886749 7.252592 6.585454 10.596490 7.417822 28 C 6.136800 8.537803 7.935502 11.943778 8.799179 29 C 6.574814 8.974326 8.560633 12.968004 9.573819 30 C 5.854489 8.179323 7.946960 12.750345 9.092499 31 C 4.506583 6.813955 6.585661 11.490575 7.752116 32 H 6.802749 8.040477 7.144911 9.018685 7.253527 33 H 5.688117 7.593652 7.199276 11.311478 8.078117 34 H 2.489409 4.245068 3.229225 7.127272 3.829907 35 H 2.120821 4.259098 4.328717 9.803635 5.703622 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818111 2.734900 2.724664 4.588570 2.160816 38 H 6.861875 5.068429 4.649419 2.673551 3.405616 39 H 6.185297 5.879613 4.636445 2.673579 3.405810 40 H 3.776278 4.027397 2.685768 4.597588 2.150692 41 H 4.924948 7.180550 6.337315 9.864000 6.984303 42 H 7.639953 10.041071 9.638746 13.993091 10.647234 43 H 6.488286 8.719994 8.631023 13.624710 9.850634 44 H 3.342966 5.069675 4.941446 9.816874 6.063087 45 H 2.571638 3.923286 3.505794 8.053086 4.429492 46 H 2.756883 4.791215 4.174107 8.553871 5.068598 47 H 2.695088 4.494768 4.395849 9.426893 5.581213 48 H 3.437678 5.711764 5.399172 10.229294 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386971 0.000000 26 C 8.038254 9.086659 9.048558 7.955437 6.740473 27 C 8.739138 9.657210 9.422719 8.216070 7.123687 28 C 10.121046 11.043099 10.790949 9.565958 8.494048 29 C 10.854822 11.875950 11.752535 10.585847 9.433803 30 C 10.305451 11.423964 11.461842 10.391304 9.153620 31 C 8.942489 10.082151 10.175693 9.154110 7.887131 32 H 8.053502 8.509022 8.218545 7.430992 6.914081 33 H 9.089920 10.064547 10.129331 9.234820 8.168217 34 H 5.155122 6.041666 5.872960 4.756787 3.573893 35 H 6.798200 8.069746 8.394611 7.545761 6.169695 36 H 2.924852 4.245391 5.261182 5.279983 4.283664 37 H 1.084666 2.135835 3.386941 3.876050 3.403816 38 H 2.149373 1.084013 2.156811 3.409612 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326863 9.130270 8.762108 7.500384 6.509256 42 H 11.934123 12.945653 12.796120 11.610061 10.478243 43 H 11.013411 12.183980 12.307562 11.286155 10.016453 44 H 7.009654 8.170438 8.489850 7.732988 6.498128 45 H 5.364785 6.456133 6.741684 6.029249 4.846750 46 H 6.425400 7.411061 7.280344 6.125259 4.893867 47 H 6.780584 7.934234 8.075906 7.110716 5.798466 48 H 7.825681 8.926519 8.915922 7.805343 6.523518 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533489 5.463532 6.245148 7.015500 7.070475 33 H 3.044805 3.539035 3.907058 3.884093 3.429553 34 H 3.199750 3.616806 5.002700 5.884059 5.638983 35 H 2.742964 4.022186 4.969726 5.021708 4.065966 36 H 7.287364 8.326578 9.605344 10.008486 9.167007 37 H 8.326575 9.166251 10.530215 11.147899 10.474810 38 H 10.060583 10.676144 12.062266 12.863722 12.365125 39 H 8.192067 8.270475 9.572235 10.686552 10.632290 40 H 5.931007 6.198418 7.549248 8.540942 8.353839 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746478 3.990471 4.917558 4.969198 4.035002 45 H 3.457248 4.471185 5.688339 6.113776 5.417540 46 H 3.347480 3.694257 4.800380 5.516684 5.290046 47 H 4.007631 4.731029 5.656765 5.990240 5.435554 48 H 2.667869 3.178206 3.938781 4.281123 3.911067 31 32 33 34 35 31 C 0.000000 32 H 6.376438 0.000000 33 H 2.972017 4.165192 0.000000 34 H 4.434413 4.966329 4.925209 0.000000 35 H 2.796646 7.125230 4.720367 3.515217 0.000000 36 H 7.805733 8.861623 8.518087 5.285750 5.201909 37 H 9.093286 8.518435 9.254968 5.684138 6.805452 38 H 11.009705 9.277531 10.904828 7.065700 8.938845 39 H 9.467756 7.466419 9.520754 5.037363 8.088525 40 H 7.143635 6.520032 7.581322 2.783162 5.628324 41 H 3.371841 5.124917 4.128001 3.185730 4.516320 42 H 3.388286 7.773909 4.646105 6.937070 6.028470 43 H 2.134547 7.863746 3.942452 6.556776 4.534101 44 H 2.799676 5.165073 2.694386 3.631118 2.580056 45 H 4.099127 4.604427 3.798658 2.526059 3.094584 46 H 4.288527 7.319738 6.177166 2.624117 3.062930 47 H 4.442101 8.545834 6.759370 3.894049 2.514815 48 H 3.111759 7.776596 5.647122 3.725540 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294397 4.960129 4.302277 0.000000 40 H 4.753678 4.298182 4.959722 2.479203 0.000000 41 H 8.257322 8.866654 10.172186 7.450065 5.536464 42 H 11.070697 12.230984 13.937766 11.671762 9.566057 43 H 9.655786 11.097065 13.091922 11.581397 9.260978 44 H 5.955698 7.009098 8.973032 8.261415 6.070451 45 H 4.829011 5.474575 7.277572 6.601028 4.538318 46 H 5.804414 6.861037 8.438280 6.353389 4.009234 47 H 5.388543 6.968895 8.867531 7.527476 5.132990 48 H 6.710723 8.105468 9.918230 8.070852 5.680682 41 42 43 44 45 41 H 0.000000 42 H 4.287021 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484786 5.966508 4.506695 0.000000 45 H 4.552390 7.169195 6.066699 1.778073 0.000000 46 H 3.522739 6.479699 6.126842 4.755431 4.377602 47 H 4.896006 6.910731 6.020206 4.915410 4.848547 48 H 3.518279 5.183678 4.622108 4.442304 4.752117 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359005 0.0722492 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927609576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000043 0.000018 -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 3.22D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3305 1943. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000159 -0.000003117 -0.000001363 2 9 -0.000000899 -0.000001346 -0.000000177 3 9 0.000001128 0.000002871 0.000000827 4 8 0.000000299 0.000000710 0.000000202 5 7 -0.000001682 0.000000608 0.000000856 6 7 -0.000002136 0.000001217 0.000000682 7 7 -0.000002493 0.000001823 0.000001420 8 7 0.000000528 -0.000000817 -0.000000373 9 7 0.000001159 0.000001312 0.000000093 10 6 -0.000002932 0.000002654 0.000002092 11 6 -0.000002672 0.000001432 0.000001640 12 6 -0.000001672 -0.000000522 0.000000361 13 6 0.000000050 0.000000412 -0.000000284 14 6 0.000000464 -0.000001354 -0.000000607 15 6 0.000002141 -0.000000763 -0.000000766 16 6 0.000000491 -0.000001456 -0.000000814 17 6 0.000000111 -0.000002708 -0.000001195 18 6 0.000000490 -0.000001514 -0.000000756 19 6 0.000001434 0.000000631 0.000000162 20 6 0.000000758 -0.000001004 -0.000000473 21 6 0.000000249 -0.000001412 -0.000000869 22 6 0.000000729 -0.000001081 -0.000000573 23 6 0.000000618 0.000000363 -0.000000300 24 6 0.000001499 0.000000664 0.000000248 25 6 0.000000828 0.000000284 -0.000000196 26 6 -0.000000220 0.000000444 0.000000384 27 6 0.000000611 0.000001560 0.000000267 28 6 0.000000351 0.000001828 0.000000906 29 6 0.000000109 0.000001164 0.000000417 30 6 -0.000000393 0.000000095 0.000000015 31 6 -0.000000459 -0.000000345 0.000000344 32 1 -0.000002829 0.000002960 0.000001932 33 1 -0.000002676 0.000000718 0.000000947 34 1 0.000000528 0.000000585 0.000000192 35 1 0.000000080 -0.000001658 -0.000000808 36 1 0.000000074 -0.000003310 -0.000001363 37 1 -0.000000340 -0.000002254 -0.000000923 38 1 0.000000084 -0.000001328 -0.000000606 39 1 0.000001768 0.000001626 0.000000185 40 1 0.000001470 0.000000624 -0.000000248 41 1 0.000000882 0.000002042 0.000000540 42 1 0.000000089 0.000001507 0.000000597 43 1 -0.000000775 -0.000000460 0.000000007 44 1 -0.000001827 -0.000000762 -0.000000074 45 1 -0.000001416 -0.000000514 0.000000231 46 1 0.000002154 -0.000000196 -0.000000743 47 1 0.000002152 -0.000001668 -0.000001297 48 1 0.000001936 -0.000000546 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 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 0.000000406 RMS 0.000000117 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 75 107 165 DE= 3.73D-11 DEPred=-3.03D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00231 0.00246 0.00435 0.00628 0.00684 Eigenvalues --- 0.00728 0.01024 0.01172 0.01443 0.01636 Eigenvalues --- 0.01764 0.01830 0.01935 0.02097 0.02111 Eigenvalues --- 0.02151 0.02159 0.02187 0.02197 0.02203 Eigenvalues --- 0.02206 0.02214 0.02234 0.02236 0.02255 Eigenvalues --- 0.02269 0.02274 0.02284 0.02361 0.02428 Eigenvalues --- 0.02499 0.03016 0.03373 0.03856 0.04516 Eigenvalues --- 0.04877 0.04926 0.05218 0.05561 0.05605 Eigenvalues --- 0.05678 0.05879 0.06580 0.06981 0.07264 Eigenvalues --- 0.07847 0.08765 0.08834 0.09610 0.12838 Eigenvalues --- 0.14356 0.15152 0.15532 0.15958 0.15978 Eigenvalues --- 0.15992 0.15997 0.16001 0.16005 0.16010 Eigenvalues --- 0.16024 0.16040 0.16227 0.17838 0.17938 Eigenvalues --- 0.19272 0.20155 0.21924 0.22013 0.22253 Eigenvalues --- 0.22893 0.22976 0.23346 0.23533 0.23927 Eigenvalues --- 0.24385 0.24555 0.24666 0.24932 0.25031 Eigenvalues --- 0.25195 0.25355 0.25626 0.25838 0.27600 Eigenvalues --- 0.27976 0.29421 0.30415 0.31096 0.31574 Eigenvalues --- 0.33471 0.33961 0.34273 0.34570 0.34615 Eigenvalues --- 0.34705 0.34922 0.35016 0.35400 0.35482 Eigenvalues --- 0.35499 0.35522 0.35551 0.35588 0.35683 Eigenvalues --- 0.35838 0.35987 0.36158 0.36553 0.37607 Eigenvalues --- 0.38973 0.40054 0.40616 0.42553 0.42691 Eigenvalues --- 0.43659 0.43930 0.45685 0.45868 0.46173 Eigenvalues --- 0.46955 0.47012 0.47282 0.47602 0.48083 Eigenvalues --- 0.48855 0.49946 0.50727 0.52312 0.52822 Eigenvalues --- 0.53054 0.53752 0.55086 0.56590 0.60152 Eigenvalues --- 0.64616 0.68002 1.30174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.67957495D-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: 0.45345 0.54655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 -0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 -0.00000 -0.00000 -0.00000 -0.00000 2.13705 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 -0.00000 0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 0.00000 0.00000 -0.00000 0.00000 2.10275 A56 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 -0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 -0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 -0.00000 0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 -0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 -0.00000 0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 -0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 -0.00000 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0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000129 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.808866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947517 6.664936 2 9 0 -2.011508 10.803127 2.889727 3 9 0 2.350447 9.529467 -0.057382 4 8 0 1.107031 8.410688 4.442224 5 7 0 1.134157 11.170714 5.057496 6 7 0 2.182711 10.901451 5.860901 7 7 0 2.701713 12.555637 4.412692 8 7 0 -0.483063 7.355942 6.490670 9 7 0 3.712674 4.224937 12.039353 10 6 0 3.095471 11.756070 5.439299 11 6 0 1.462191 12.153003 4.199053 12 6 0 -0.086754 10.392949 5.137919 13 6 0 -0.044990 9.172813 4.182699 14 6 0 -1.330238 8.307952 4.366117 15 6 0 -1.303559 7.079365 3.446970 16 6 0 -1.463245 7.860844 5.798750 17 6 0 -2.194692 7.255983 8.035837 18 6 0 -0.875997 7.013159 7.769676 19 6 0 2.938070 4.698243 11.320490 20 6 0 0.107475 6.424445 8.696822 21 6 0 -0.142988 6.372020 10.074302 22 6 0 0.779603 5.803812 10.938404 23 6 0 1.975761 5.285737 10.427667 24 6 0 2.242395 5.340209 9.055328 25 6 0 1.310169 5.907506 8.199279 26 6 0 0.061084 9.664467 2.744107 27 6 0 1.175300 9.353175 1.965820 28 6 0 1.265849 9.842492 0.671817 29 6 0 0.286647 10.641007 0.103423 30 6 0 -0.829847 10.957603 0.870877 31 6 0 -0.920228 10.467494 2.162845 32 1 0 4.075895 11.808854 5.890935 33 1 0 0.774532 12.537138 3.457946 34 1 0 0.973780 7.975265 5.303791 35 1 0 -2.195496 8.928236 4.118761 36 1 0 -2.751205 7.051496 8.938398 37 1 0 -1.057076 6.792587 10.479353 38 1 0 0.584400 5.766359 12.004039 39 1 0 3.171381 4.937440 8.667873 40 1 0 1.505807 5.947189 7.134014 41 1 0 1.965618 8.736373 2.373625 42 1 0 0.400012 11.002633 -0.911415 43 1 0 -1.629125 11.578410 0.483673 44 1 0 -0.935029 11.038166 4.903693 45 1 0 -0.171302 10.052925 6.171592 46 1 0 -0.415627 6.478937 3.655569 47 1 0 -2.191423 6.465178 3.611201 48 1 0 -1.283097 7.385994 2.398796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455264 3.837911 5.507725 2.827904 0.000000 6 N 5.987568 5.140916 6.077545 3.061639 1.348120 7 N 7.641781 5.254062 5.409497 4.441225 2.188838 8 N 2.555509 5.214021 7.458550 2.799467 4.384276 9 N 9.343829 12.639403 13.278731 9.056835 10.180319 10 C 7.260361 5.787025 5.977151 4.017416 2.082106 11 C 6.584024 3.950074 5.078305 3.766987 1.345147 12 C 4.072462 2.987858 5.803164 2.416293 1.449831 13 C 4.022173 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882762 2.440620 3.840138 15 C 3.723288 3.831202 5.624522 2.928122 5.027464 16 C 1.734122 4.173732 7.184903 2.957838 4.272142 17 C 1.716959 6.252858 9.556527 5.014855 5.939434 18 C 2.539534 6.282289 8.832021 4.117939 5.355549 19 C 8.188716 11.525871 12.375055 8.027795 9.185427 20 C 3.984517 7.575308 9.555531 4.800612 6.068430 21 C 4.696665 8.645472 10.901271 6.118743 7.058818 22 C 6.071687 9.877482 11.715604 7.007379 7.969594 23 C 6.755367 10.156793 11.317503 6.807756 8.011241 24 C 6.293536 9.271127 10.030107 5.656644 7.155812 25 C 4.977568 7.949339 9.075970 4.519142 6.132140 26 C 5.240816 2.369259 3.620463 2.355752 2.961763 27 C 6.417433 3.621010 2.346358 2.650570 3.586587 28 C 7.575745 4.072224 1.343901 4.036242 4.584288 29 C 7.801847 3.615423 2.349607 4.946974 5.053880 30 C 6.868934 2.344342 3.607701 4.795080 4.629310 31 C 5.549072 1.353477 4.062833 3.679102 3.618566 32 H 8.065707 6.861138 6.599640 4.739246 3.123406 33 H 6.731929 3.330419 4.887445 4.255226 2.134246 34 H 4.165579 4.768276 5.749168 0.974498 3.208938 35 H 2.834422 2.249354 6.202197 3.358447 4.122684 36 H 2.452826 7.155998 10.634437 6.078566 6.864794 37 H 4.417731 8.637002 11.407213 6.614268 7.305206 38 H 6.771102 10.732123 12.757656 8.027868 8.818376 39 H 7.120635 9.729110 9.893973 5.846460 7.485907 40 H 4.918532 7.346129 8.078509 3.670638 5.633406 41 H 6.582502 4.511691 2.585901 2.263260 3.717595 42 H 8.834306 4.505986 2.589167 5.989951 6.016238 43 H 7.291827 2.556634 4.508647 5.761175 5.359273 44 H 4.094743 2.295673 6.138631 3.359554 2.079124 45 H 3.531280 3.836640 6.740427 2.705881 2.048143 46 H 4.207415 4.672469 5.544628 2.582436 5.136147 47 H 3.481095 4.401215 6.593705 3.918597 5.940818 48 H 4.619251 3.528228 4.881591 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480356 6.441864 0.000000 9 N 9.224418 11.339689 7.628583 0.000000 10 C 1.319565 1.359512 5.768224 10.032926 0.000000 11 C 2.201651 1.320671 5.661034 11.374937 2.088868 12 C 2.435518 3.602599 3.348195 10.005489 3.474980 13 C 3.281342 4.363573 2.969791 10.016413 4.256144 14 C 4.615347 5.856759 2.477449 10.048907 5.712105 15 C 5.708720 6.853056 3.164462 10.350817 6.722530 16 C 4.747857 6.427217 1.301705 8.885667 6.006986 17 C 6.097659 8.073927 2.308075 7.753216 7.414757 18 C 5.302634 7.401919 1.381215 6.860045 6.610478 19 C 8.298040 10.464806 6.488041 1.157927 9.188368 20 C 5.691453 7.916777 2.466481 5.385890 6.925735 21 C 6.608886 8.853432 3.731779 4.830892 7.807616 22 C 7.330462 9.584704 4.877066 3.508253 8.428094 23 C 7.241162 9.463528 5.082471 2.596092 8.246379 24 C 6.413684 8.592289 4.250737 3.508555 7.413951 25 C 5.582905 7.776392 2.869319 4.832105 6.708986 26 C 3.968102 4.256285 4.434198 11.372080 4.565783 27 C 4.310881 4.309627 5.216644 11.585041 4.639615 28 C 5.374814 4.839112 6.565110 12.913743 5.453273 29 C 6.067244 5.297939 7.223644 13.977484 6.132246 30 C 5.829150 5.250722 6.683883 13.809350 6.075866 31 C 4.846872 4.747695 5.348171 12.568958 5.340545 32 H 2.099626 2.152036 6.400954 9.769892 1.080737 33 H 3.229959 2.150793 6.133821 12.303086 3.150013 34 H 3.214725 4.975904 1.978543 8.181338 4.337560 35 H 5.108554 6.101401 3.321218 10.943641 6.142866 36 H 6.973999 8.972842 3.350900 7.706302 8.280116 37 H 6.979189 9.173092 4.068962 5.637104 8.202558 38 H 8.164675 10.402204 5.836394 3.487595 9.234605 39 H 6.665282 8.738653 4.893293 3.488200 7.544744 40 H 5.159818 7.246196 2.520730 5.647899 6.256372 41 H 4.110449 4.391629 4.985146 10.808865 4.448989 42 H 7.003751 6.004646 8.298737 14.987771 6.940082 43 H 6.625930 5.928603 7.431467 14.701773 6.849205 44 H 3.264236 3.971107 4.035039 10.905910 4.128824 45 H 2.521488 4.196607 2.733628 9.136812 3.756163 46 H 5.583322 6.871486 2.968414 9.613076 6.584652 47 H 6.623799 7.853588 3.464577 10.531419 7.699787 48 H 6.029630 6.830790 4.169459 11.308861 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827247 3.914047 2.551042 1.534591 0.000000 16 C 5.435056 2.956854 2.518796 1.506663 2.483360 17 C 7.216267 4.762550 4.810627 3.914175 4.677928 18 C 6.680903 4.355690 4.268616 3.669747 4.344305 19 C 10.414726 8.933276 8.936917 8.922542 9.254916 20 C 7.408209 5.334092 5.287162 4.936560 5.475480 21 C 8.397316 6.367017 6.524188 6.143352 6.765264 22 C 9.284234 7.446904 7.594055 7.342827 7.879606 23 C 9.285404 7.636689 7.628396 7.536962 7.918407 24 C 8.402754 6.804499 6.607836 6.599993 6.859456 25 C 7.418298 5.607363 5.350851 5.237081 5.548808 26 C 3.205118 2.506567 1.523982 2.531171 3.006496 27 C 3.592865 3.568771 2.536965 3.623761 3.675427 28 C 4.221185 4.698788 3.806975 4.768892 4.683823 29 C 4.521308 5.054415 4.348111 5.121330 5.137447 30 C 4.214163 4.367913 3.843128 4.414492 4.679892 31 C 3.558511 3.090518 2.553830 3.112256 3.643533 32 H 3.132467 4.460882 5.181552 6.618736 7.568326 33 H 1.081515 2.856864 3.537735 4.810494 5.840024 34 H 4.348849 2.645268 1.931027 2.509664 3.071920 35 H 4.876909 2.762402 2.165313 1.092981 2.159902 36 H 8.138763 5.719112 5.868582 4.950109 5.679105 37 H 8.632667 6.514219 6.807177 6.304174 7.042543 38 H 10.123119 8.306587 8.554147 8.274261 8.860689 39 H 8.657714 7.269016 6.957026 7.080256 7.202135 40 H 6.864985 5.126932 4.638953 4.612766 4.771651 41 H 3.906275 3.820707 2.739667 3.875079 3.819066 42 H 5.344947 6.099435 5.431046 6.173121 6.106530 43 H 4.867283 5.044426 4.688195 5.085135 5.397085 44 H 2.736063 1.091209 2.188959 2.810560 4.234379 45 H 3.312029 1.091442 2.178589 2.765466 4.188989 46 H 6.001383 4.198215 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155706 3.758877 2.487237 3.722141 1.400446 26 C 3.861020 6.236323 5.758810 10.319630 6.777515 27 C 4.886750 7.252597 6.585457 10.596490 7.417823 28 C 6.136801 8.537807 7.935504 11.943779 8.799181 29 C 6.574814 8.974331 8.560635 12.968002 9.573819 30 C 5.854489 8.179330 7.946961 12.750341 9.092497 31 C 4.506584 6.813963 6.585662 11.490569 7.752114 32 H 6.802746 8.040492 7.144900 9.018620 7.253498 33 H 5.688123 7.593680 7.199279 11.311444 8.078107 34 H 2.489411 4.245074 3.229227 7.127269 3.829907 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734900 2.724663 4.588570 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636445 2.673580 3.405810 40 H 3.776278 4.027396 2.685767 4.597589 2.150692 41 H 4.924950 7.180555 6.337319 9.864003 6.984306 42 H 7.639953 10.041075 9.638747 13.993090 10.647235 43 H 6.488286 8.720001 8.631024 13.624704 9.850632 44 H 3.342980 5.069712 4.941460 9.816863 6.063090 45 H 2.571643 3.923315 3.505801 8.053071 4.429489 46 H 2.756881 4.791202 4.174112 8.553898 5.068613 47 H 2.695087 4.494751 4.395855 9.426924 5.581230 48 H 3.437677 5.711754 5.399175 10.229314 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086662 9.048555 7.955428 6.740465 27 C 8.739145 9.657216 9.422720 8.216064 7.123681 28 C 10.121053 11.043105 10.790950 9.565952 8.494042 29 C 10.854827 11.875954 11.752533 10.585840 9.433796 30 C 10.305454 11.423965 11.461838 10.391295 9.153612 31 C 8.942491 10.082152 10.175688 9.154100 7.887122 32 H 8.053490 8.508997 8.218489 7.430914 6.914015 33 H 9.089923 10.064540 10.129303 9.234776 8.168180 34 H 5.155127 6.041670 5.872957 4.756777 3.573882 35 H 6.798198 8.069744 8.394610 7.545761 6.169694 36 H 2.924852 4.245390 5.261181 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130279 8.762111 7.500379 6.509251 42 H 11.934128 12.945657 12.796119 11.610056 10.478237 43 H 11.013413 12.183980 12.307557 11.286146 10.016445 44 H 7.009668 8.170444 8.489842 7.732968 6.498113 45 H 5.364793 6.456135 6.741671 6.029225 4.846728 46 H 6.425410 7.411077 7.280369 6.125290 4.893895 47 H 6.780593 7.934249 8.075934 7.110753 5.798500 48 H 7.825687 8.926530 8.915941 7.805366 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533501 5.463547 6.245168 7.015523 7.070496 33 H 3.044801 3.539022 3.907047 3.884092 3.429561 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022188 4.969727 5.021708 4.065965 36 H 7.287374 8.326585 9.605349 10.008492 9.167016 37 H 8.326584 9.166262 10.530226 11.147908 10.474817 38 H 10.060589 10.676154 12.062276 12.863729 12.365129 39 H 8.192052 8.270463 9.572225 10.686541 10.632277 40 H 5.930992 6.198403 7.549235 8.540930 8.353826 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746471 3.990462 4.917547 4.969187 4.034992 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347479 3.694258 4.800379 5.516680 5.290041 47 H 4.007628 4.731028 5.656762 5.990232 5.435545 48 H 2.667864 3.178205 3.938777 4.281115 3.911057 31 32 33 34 35 31 C 0.000000 32 H 6.376452 0.000000 33 H 2.972024 4.165192 0.000000 34 H 4.434412 4.966313 4.925194 0.000000 35 H 2.796646 7.125230 4.720373 3.515218 0.000000 36 H 7.805743 8.861647 8.518125 5.285757 5.201910 37 H 9.093293 8.518446 9.254989 5.684149 6.805449 38 H 11.009708 9.277518 10.904830 7.065706 8.938843 39 H 9.467741 7.466315 9.520695 5.037347 8.088525 40 H 7.143621 6.519948 7.581271 2.783138 5.628324 41 H 3.371841 5.124928 4.127984 3.185734 4.516323 42 H 3.388286 7.773935 4.646104 6.937071 6.028470 43 H 2.134547 7.863768 3.942465 6.556776 4.534100 44 H 2.799667 5.165071 2.694384 3.631115 2.580059 45 H 4.099123 4.604426 3.798657 2.526057 3.094577 46 H 4.288523 7.319744 6.177162 2.624135 3.062930 47 H 4.442094 8.545837 6.759369 3.894063 2.514813 48 H 3.111750 7.776601 5.647117 3.725551 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866669 10.172199 7.450054 5.536450 42 H 11.070703 12.230993 13.937774 11.671752 9.566046 43 H 9.655796 11.097070 13.091924 11.581384 9.260966 44 H 5.955743 7.009124 8.973045 8.261386 6.070424 45 H 4.829046 5.474596 7.277580 6.600994 4.538284 46 H 5.804397 6.861040 8.438293 6.353426 4.009270 47 H 5.388520 6.968892 8.867541 7.527521 5.133033 48 H 6.710710 8.105469 9.918239 8.070880 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966497 4.506686 0.000000 45 H 4.552394 7.169194 6.066695 1.778074 0.000000 46 H 3.522744 6.479694 6.126836 4.755435 4.377609 47 H 4.896009 6.910723 6.020195 4.915412 4.848548 48 H 3.518281 5.183670 4.622097 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926501234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000020 -0.000011 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 4.11D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2383 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2440 2209. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002894 -0.000001234 2 9 -0.000001027 -0.000001313 -0.000000257 3 9 0.000001038 0.000002900 0.000000915 4 8 0.000000386 0.000000879 0.000000261 5 7 -0.000001963 0.000000807 0.000000805 6 7 -0.000002081 0.000001402 0.000001118 7 7 -0.000002986 0.000002211 0.000001586 8 7 0.000000558 -0.000001038 -0.000000483 9 7 0.000001233 0.000001233 0.000000104 10 6 -0.000002593 0.000002168 0.000001816 11 6 -0.000002588 0.000001178 0.000001250 12 6 -0.000001404 -0.000000288 0.000000288 13 6 -0.000000028 -0.000000001 0.000000009 14 6 0.000000530 -0.000001136 -0.000000630 15 6 0.000001882 -0.000000886 -0.000000891 16 6 0.000000435 -0.000001511 -0.000000747 17 6 0.000000241 -0.000002622 -0.000001112 18 6 0.000000494 -0.000001494 -0.000000798 19 6 0.000001430 0.000000634 0.000000257 20 6 0.000000626 -0.000000934 -0.000000535 21 6 0.000000217 -0.000001376 -0.000000772 22 6 0.000000227 -0.000000789 -0.000000409 23 6 0.000000827 0.000000256 -0.000000251 24 6 0.000001381 0.000000706 -0.000000326 25 6 0.000001080 0.000000178 -0.000000255 26 6 -0.000000031 0.000000402 0.000000197 27 6 0.000000487 0.000001502 0.000000484 28 6 0.000000535 0.000001852 0.000000599 29 6 0.000000060 0.000001184 0.000000486 30 6 -0.000000455 0.000000089 0.000000157 31 6 -0.000000396 -0.000000289 0.000000002 32 1 -0.000002782 0.000002950 0.000002008 33 1 -0.000002556 0.000000791 0.000001098 34 1 0.000000508 0.000000561 0.000000074 35 1 0.000000107 -0.000001747 -0.000000756 36 1 0.000000034 -0.000003280 -0.000001363 37 1 -0.000000245 -0.000002242 -0.000000858 38 1 0.000000081 -0.000001275 -0.000000514 39 1 0.000001847 0.000001513 0.000000149 40 1 0.000001516 0.000000538 -0.000000169 41 1 0.000000869 0.000002039 0.000000594 42 1 0.000000124 0.000001505 0.000000586 43 1 -0.000000810 -0.000000469 0.000000033 44 1 -0.000001838 -0.000000898 0.000000133 45 1 -0.000001483 -0.000000563 0.000000175 46 1 0.000002245 -0.000000189 -0.000000719 47 1 0.000002274 -0.000001633 -0.000001312 48 1 0.000001948 -0.000000610 -0.000000790 ------------------------------------------------------------------- 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 0.000000402 RMS 0.000000076 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 75 107 166 DE= -4.37D-11 DEPred=-3.81D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00097 0.00237 0.00430 0.00452 0.00688 Eigenvalues --- 0.00729 0.01004 0.01199 0.01394 0.01635 Eigenvalues --- 0.01769 0.01830 0.01934 0.02096 0.02105 Eigenvalues --- 0.02150 0.02159 0.02186 0.02200 0.02203 Eigenvalues --- 0.02206 0.02214 0.02233 0.02235 0.02256 Eigenvalues --- 0.02269 0.02275 0.02284 0.02360 0.02425 Eigenvalues --- 0.02499 0.03013 0.03359 0.03849 0.04515 Eigenvalues --- 0.04812 0.04928 0.05213 0.05559 0.05606 Eigenvalues --- 0.05685 0.05843 0.06578 0.06968 0.07242 Eigenvalues --- 0.07820 0.08801 0.09050 0.10184 0.12897 Eigenvalues --- 0.14380 0.15163 0.15611 0.15958 0.15978 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16024 0.16055 0.16250 0.17840 0.17977 Eigenvalues --- 0.19523 0.20053 0.21905 0.22016 0.22214 Eigenvalues --- 0.22913 0.22957 0.23257 0.23401 0.23925 Eigenvalues --- 0.24374 0.24554 0.24702 0.24949 0.25030 Eigenvalues --- 0.25251 0.25385 0.25635 0.25875 0.27769 Eigenvalues --- 0.27945 0.29408 0.30505 0.31096 0.31676 Eigenvalues --- 0.33484 0.34044 0.34290 0.34570 0.34616 Eigenvalues --- 0.34734 0.34909 0.35015 0.35399 0.35485 Eigenvalues --- 0.35505 0.35522 0.35550 0.35589 0.35707 Eigenvalues --- 0.35837 0.35989 0.36159 0.36679 0.37566 Eigenvalues --- 0.39103 0.40069 0.40941 0.42555 0.42709 Eigenvalues --- 0.43677 0.44184 0.45679 0.45870 0.46158 Eigenvalues --- 0.46987 0.47169 0.47287 0.47582 0.48083 Eigenvalues --- 0.48909 0.49971 0.50604 0.52431 0.52983 Eigenvalues --- 0.53693 0.54080 0.56289 0.59161 0.60617 Eigenvalues --- 0.64706 0.68034 1.30358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.37754396D-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: 0.55421 0.44579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -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 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.746552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.947533 6.664942 2 9 0 -2.011511 10.803120 2.889720 3 9 0 2.350457 9.529471 -0.057375 4 8 0 1.107034 8.410697 4.442230 5 7 0 1.134146 11.170725 5.057498 6 7 0 2.182701 10.901466 5.860902 7 7 0 2.701698 12.555650 4.412690 8 7 0 -0.483062 7.355937 6.490669 9 7 0 3.712668 4.224914 12.039346 10 6 0 3.095459 11.756086 5.439297 11 6 0 1.462177 12.153012 4.199052 12 6 0 -0.086761 10.392953 5.137920 13 6 0 -0.044990 9.172816 4.182701 14 6 0 -1.330235 8.307950 4.366117 15 6 0 -1.303547 7.079361 3.446973 16 6 0 -1.463243 7.860844 5.798751 17 6 0 -2.194687 7.255997 8.035842 18 6 0 -0.875994 7.013162 7.769678 19 6 0 2.938066 4.698225 11.320484 20 6 0 0.107476 6.424443 8.696822 21 6 0 -0.142976 6.372039 10.074304 22 6 0 0.779614 5.803826 10.938405 23 6 0 1.975758 5.285724 10.427663 24 6 0 2.242381 5.340175 9.055321 25 6 0 1.310157 5.907478 8.199273 26 6 0 0.061086 9.664468 2.744108 27 6 0 1.175306 9.353178 1.965824 28 6 0 1.265856 9.842494 0.671821 29 6 0 0.286652 10.641004 0.103423 30 6 0 -0.829845 10.957597 0.870874 31 6 0 -0.920227 10.467489 2.162842 32 1 0 4.075883 11.808874 5.890932 33 1 0 0.774516 12.537145 3.457944 34 1 0 0.973781 7.975269 5.303795 35 1 0 -2.195494 8.928229 4.118757 36 1 0 -2.751197 7.051517 8.938406 37 1 0 -1.057053 6.792627 10.479359 38 1 0 0.584421 5.766389 12.004043 39 1 0 3.171356 4.937385 8.667862 40 1 0 1.505786 5.947145 7.134006 41 1 0 1.965624 8.736381 2.373633 42 1 0 0.400019 11.002628 -0.911416 43 1 0 -1.629125 11.578399 0.483665 44 1 0 -0.935039 11.038165 4.903693 45 1 0 -0.171309 10.052929 6.171593 46 1 0 -0.415613 6.478938 3.655575 47 1 0 -2.191408 6.465170 3.611203 48 1 0 -1.283084 7.385987 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828258 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660518 4.226026 4.800437 0.000000 5 N 5.455248 3.837910 5.507726 2.827904 0.000000 6 N 5.987554 5.140916 6.077542 3.061637 1.348120 7 N 7.641765 5.254059 5.409492 4.441223 2.188838 8 N 2.555509 5.214025 7.458549 2.799468 4.384283 9 N 9.343828 12.639410 13.278727 9.056836 10.180337 10 C 7.260346 5.787023 5.977143 4.017413 2.082106 11 C 6.584008 3.950072 5.078304 3.766986 1.345147 12 C 4.072448 2.987859 5.803164 2.416293 1.449831 13 C 4.022167 2.863022 4.882992 1.405468 2.479369 14 C 2.842628 2.978214 5.882761 2.440620 3.840138 15 C 3.723298 3.831204 5.624521 2.928122 5.027465 16 C 1.734122 4.173732 7.184902 2.957838 4.272141 17 C 1.716959 6.252856 9.556525 5.014852 5.939423 18 C 2.539534 6.282290 8.832018 4.117938 5.355549 19 C 8.188716 11.525877 12.375052 8.027796 9.185444 20 C 3.984517 7.575312 9.555528 4.800612 6.068437 21 C 4.696666 8.645470 10.901262 6.118735 7.058808 22 C 6.071687 9.877482 11.715595 7.007373 7.969590 23 C 6.755367 10.156799 11.317500 6.807756 8.011256 24 C 6.293535 9.271138 10.030110 5.656653 7.155843 25 C 4.977567 7.949349 9.075974 4.519152 6.132170 26 C 5.240812 2.369259 3.620463 2.355752 2.961762 27 C 6.417430 3.621010 2.346358 2.650569 3.586588 28 C 7.575744 4.072224 1.343901 4.036242 4.584289 29 C 7.801845 3.615423 2.349607 4.946973 5.053881 30 C 6.868931 2.344342 3.607701 4.795080 4.629309 31 C 5.549067 1.353477 4.062833 3.679102 3.618566 32 H 8.065694 6.861136 6.599631 4.739241 3.123406 33 H 6.731913 3.330416 4.887449 4.255227 2.134246 34 H 4.165575 4.768277 5.749167 0.974498 3.208943 35 H 2.834421 2.249355 6.202196 3.358447 4.122684 36 H 2.452826 7.155995 10.634435 6.078562 6.864781 37 H 4.417732 8.636994 11.407199 6.614253 7.305181 38 H 6.771102 10.732120 12.757643 8.027858 8.818363 39 H 7.120634 9.729125 9.893982 5.846476 7.485952 40 H 4.918530 7.346144 8.078521 3.670661 5.633453 41 H 6.582499 4.511691 2.585902 2.263259 3.717595 42 H 8.834304 4.505986 2.589167 5.989950 6.016239 43 H 7.291823 2.556634 4.508647 5.761175 5.359273 44 H 4.094724 2.295675 6.138634 3.359553 2.079124 45 H 3.531263 3.836642 6.740426 2.705879 2.048143 46 H 4.207425 4.672470 5.544628 2.582436 5.136147 47 H 3.481111 4.401217 6.593705 3.918597 5.940818 48 H 4.619259 3.528230 4.881590 3.307311 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480365 6.441871 0.000000 9 N 9.224441 11.339714 7.628583 0.000000 10 C 1.319565 1.359512 5.768232 10.032953 0.000000 11 C 2.201651 1.320671 5.661041 11.374958 2.088868 12 C 2.435518 3.602599 3.348201 10.005501 3.474979 13 C 3.281341 4.363571 2.969793 10.016417 4.256141 14 C 4.615347 5.856757 2.477448 10.048905 5.712103 15 C 5.708719 6.853054 3.164455 10.350805 6.722527 16 C 4.747857 6.427215 1.301705 8.885667 6.006985 17 C 6.097649 8.073917 2.308075 7.753215 7.414747 18 C 5.302636 7.401920 1.381215 6.860045 6.610479 19 C 8.298061 10.464828 6.488040 1.157927 9.188392 20 C 5.691462 7.916784 2.466481 5.385890 6.925744 21 C 6.608876 8.853423 3.731777 4.830893 7.807606 22 C 7.330459 9.584701 4.877065 3.508254 8.428091 23 C 7.241180 9.463547 5.082470 2.596093 8.246400 24 C 6.413722 8.592327 4.250738 3.508555 7.413992 25 C 5.582941 7.776426 2.869320 4.832105 6.709023 26 C 3.968100 4.256281 4.434199 11.372082 4.565778 27 C 4.310878 4.309623 5.216643 11.585040 4.639609 28 C 5.374811 4.839107 6.565109 12.913742 5.453266 29 C 6.067241 5.297933 7.223644 13.977484 6.132239 30 C 5.829148 5.250717 6.683884 13.809353 6.075861 31 C 4.846870 4.747691 5.348173 12.568962 5.340541 32 H 2.099626 2.152036 6.400961 9.769922 1.080737 33 H 3.229959 2.150793 6.133826 12.303104 3.150014 34 H 3.214729 4.975907 1.978543 8.181340 4.337563 35 H 5.108554 6.101399 3.321218 10.943642 6.142865 36 H 6.973987 8.972829 3.350900 7.706301 8.280104 37 H 6.979162 9.173065 4.068960 5.637104 8.202530 38 H 8.164661 10.402190 5.836392 3.487596 9.234591 39 H 6.665337 8.738708 4.893295 3.488200 7.544804 40 H 5.159875 7.246248 2.520733 5.647899 6.256429 41 H 4.110446 4.391625 4.985145 10.808862 4.448982 42 H 7.003748 6.004640 8.298737 14.987771 6.940076 43 H 6.625928 5.928598 7.431469 14.701777 6.849200 44 H 3.264237 3.971108 4.035043 10.905921 4.128825 45 H 2.521489 4.196608 2.733635 9.136824 3.756164 46 H 5.583320 6.871483 2.968406 9.613061 6.584647 47 H 6.623798 7.853586 3.464569 10.531403 7.699784 48 H 6.029629 6.830787 4.169454 11.308850 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754995 2.547380 1.559965 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435054 2.956852 2.518795 1.506663 2.483361 17 C 7.216256 4.762541 4.810622 3.914175 4.677932 18 C 6.680903 4.355689 4.268615 3.669746 4.344302 19 C 10.414744 8.933287 8.936920 8.922540 9.254905 20 C 7.408215 5.334097 5.287163 4.936559 5.475474 21 C 8.397306 6.367009 6.524182 6.143349 6.765261 22 C 9.284231 7.446900 7.594051 7.342824 7.879601 23 C 9.285419 7.636698 7.628398 7.536961 7.918397 24 C 8.402786 6.804520 6.607846 6.599992 6.859442 25 C 7.418327 5.607384 5.350861 5.237081 5.548795 26 C 3.205115 2.506568 1.523982 2.531171 3.006497 27 C 3.592863 3.568772 2.536965 3.623760 3.675426 28 C 4.221183 4.698789 3.806975 4.768892 4.683824 29 C 4.521305 5.054417 4.348111 5.121330 5.137447 30 C 4.214160 4.367915 3.843129 4.414493 4.679893 31 C 3.558509 3.090519 2.553830 3.112256 3.643534 32 H 3.132467 4.460881 5.181549 6.618734 7.568323 33 H 1.081515 2.856864 3.537735 4.810493 5.840024 34 H 4.348853 2.645272 1.931027 2.509662 3.071916 35 H 4.876907 2.762402 2.165313 1.092981 2.159902 36 H 8.138750 5.719101 5.868577 4.950109 5.679111 37 H 8.632642 6.514199 6.807164 6.304170 7.042544 38 H 10.123107 8.306577 8.554139 8.274258 8.860686 39 H 8.657761 7.269047 6.957041 7.080256 7.202118 40 H 6.865031 5.126966 4.638972 4.612767 4.771633 41 H 3.906274 3.820707 2.739666 3.875078 3.819065 42 H 5.344945 6.099436 5.431047 6.173121 6.106531 43 H 4.867280 5.044428 4.688195 5.085136 5.397086 44 H 2.736064 1.091209 2.188960 2.810559 4.234379 45 H 3.312030 1.091442 2.178589 2.765467 4.188989 46 H 6.001381 4.198215 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239791 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315441 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861020 6.236320 5.758809 10.319632 6.777515 27 C 4.886750 7.252595 6.585455 10.596489 7.417822 28 C 6.136800 8.537805 7.935503 11.943777 8.799179 29 C 6.574814 8.974329 8.560633 12.968002 9.573818 30 C 5.854489 8.179328 7.946961 12.750343 9.092498 31 C 4.506584 6.813960 6.585662 11.490572 7.752115 32 H 6.802746 8.040483 7.144902 9.018647 7.253507 33 H 5.688121 7.593670 7.199278 11.311461 8.078112 34 H 2.489410 4.245070 3.229225 7.127271 3.829906 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818109 2.734904 2.724663 4.588571 2.160816 38 H 6.861874 5.068430 4.649419 2.673551 3.405616 39 H 6.185298 5.879611 4.636445 2.673579 3.405810 40 H 3.776279 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180552 6.337316 9.864000 6.984303 42 H 7.639953 10.041074 9.638746 13.993090 10.647234 43 H 6.488287 8.719999 8.631024 13.624708 9.850634 44 H 3.342976 5.069700 4.941457 9.816873 6.063093 45 H 2.571641 3.923303 3.505801 8.053083 4.429494 46 H 2.756881 4.791207 4.174109 8.553884 5.068605 47 H 2.695087 4.494758 4.395853 9.426909 5.581222 48 H 3.437677 5.711758 5.399173 10.229304 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086657 9.048557 7.955436 6.740473 27 C 8.739137 9.657209 9.422718 8.216070 7.123688 28 C 10.121045 11.043098 10.790948 9.565957 8.494048 29 C 10.854820 11.875948 11.752533 10.585846 9.433802 30 C 10.305449 11.423962 11.461840 10.391303 9.153620 31 C 8.942487 10.082149 10.175691 9.154109 7.887130 32 H 8.053481 8.508994 8.218512 7.430959 6.914055 33 H 9.089914 10.064537 10.129317 9.234805 8.168206 34 H 5.155120 6.041664 5.872958 4.756786 3.573892 35 H 6.798197 8.069744 8.394611 7.545762 6.169696 36 H 2.924855 4.245392 5.261181 5.279979 4.283660 37 H 1.084666 2.135835 3.386941 3.876050 3.403816 38 H 2.149373 1.084013 2.156811 3.409612 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326863 9.130270 8.762108 7.500384 6.509256 42 H 11.934121 12.945652 12.796119 11.610061 10.478243 43 H 11.013409 12.183977 12.307560 11.286154 10.016453 44 H 7.009659 8.170440 8.489851 7.732988 6.498131 45 H 5.364784 6.456131 6.741682 6.029248 4.846751 46 H 6.425406 7.411070 7.280356 6.125272 4.893878 47 H 6.780592 7.934244 8.075920 7.110732 5.798480 48 H 7.825685 8.926525 8.915931 7.805353 6.523527 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533495 5.463539 6.245160 7.015515 7.070490 33 H 3.044801 3.539025 3.907050 3.884093 3.429560 34 H 3.199750 3.616807 5.002701 5.884060 5.638984 35 H 2.742965 4.022187 4.969727 5.021708 4.065966 36 H 7.287370 8.326582 9.605347 10.008490 9.167013 37 H 8.326572 9.166249 10.530213 11.147897 10.474807 38 H 10.060580 10.676143 12.062265 12.863720 12.365122 39 H 8.192066 8.270475 9.572235 10.686552 10.632290 40 H 5.931008 6.198418 7.549248 8.540943 8.353840 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746473 3.990464 4.917551 4.969191 4.034995 45 H 3.457247 4.471187 5.688340 6.113776 5.417538 46 H 3.347479 3.694258 4.800379 5.516680 5.290042 47 H 4.007629 4.731028 5.656762 5.990233 5.435546 48 H 2.667866 3.178205 3.938777 4.281116 3.911058 31 32 33 34 35 31 C 0.000000 32 H 6.376448 0.000000 33 H 2.972023 4.165192 0.000000 34 H 4.434413 4.966316 4.925198 0.000000 35 H 2.796646 7.125229 4.720371 3.515218 0.000000 36 H 7.805740 8.861635 8.518111 5.285753 5.201910 37 H 9.093283 8.518417 9.254966 5.684135 6.805447 38 H 11.009702 9.277503 10.904818 7.065697 8.938842 39 H 9.467755 7.466382 9.520736 5.037362 8.088527 40 H 7.143636 6.520008 7.581312 2.783162 5.628327 41 H 3.371841 5.124919 4.127987 3.185732 4.516323 42 H 3.388286 7.773927 4.646106 6.937071 6.028470 43 H 2.134547 7.863763 3.942463 6.556776 4.534100 44 H 2.799670 5.165073 2.694385 3.631117 2.580058 45 H 4.099125 4.604427 3.798658 2.526060 3.094578 46 H 4.288523 7.319739 6.177162 2.624128 3.062930 47 H 4.442096 8.545834 6.759369 3.894058 2.514814 48 H 3.111752 7.776596 5.647117 3.725547 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709143 2.464195 0.000000 39 H 6.294393 4.960129 4.302277 0.000000 40 H 4.753672 4.298181 4.959722 2.479204 0.000000 41 H 8.257325 8.866654 10.172186 7.450065 5.536465 42 H 11.070701 12.230982 13.937764 11.671763 9.566057 43 H 9.655793 11.097061 13.091919 11.581397 9.260979 44 H 5.955728 7.009103 8.973034 8.261414 6.070454 45 H 4.829032 5.474574 7.277570 6.601027 4.538320 46 H 5.804403 6.861040 8.438288 6.353404 4.009247 47 H 5.388530 6.968899 8.867541 7.527494 5.133004 48 H 6.710715 8.105469 9.918236 8.070864 5.680692 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484781 5.966501 4.506689 0.000000 45 H 4.552393 7.169195 6.066696 1.778073 0.000000 46 H 3.522743 6.479694 6.126837 4.755434 4.377607 47 H 4.896008 6.910724 6.020197 4.915412 4.848547 48 H 3.518281 5.183671 4.622099 4.442301 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359002 0.0722493 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926541531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000000 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 3.55D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000066 -0.000003039 -0.000001303 2 9 -0.000000898 -0.000001352 -0.000000236 3 9 0.000001107 0.000002879 0.000000846 4 8 0.000000404 0.000000749 0.000000228 5 7 -0.000001707 0.000000680 0.000000850 6 7 -0.000002154 0.000001289 0.000000937 7 7 -0.000002691 0.000001989 0.000001559 8 7 0.000000551 -0.000000851 -0.000000448 9 7 0.000001257 0.000001267 0.000000115 10 6 -0.000002803 0.000002458 0.000001861 11 6 -0.000002647 0.000001349 0.000001447 12 6 -0.000001571 -0.000000419 0.000000343 13 6 -0.000000089 0.000000217 -0.000000105 14 6 0.000000511 -0.000001216 -0.000000636 15 6 0.000001977 -0.000000800 -0.000000810 16 6 0.000000519 -0.000001495 -0.000000783 17 6 0.000000142 -0.000002646 -0.000001137 18 6 0.000000472 -0.000001536 -0.000000780 19 6 0.000001181 0.000000745 0.000000078 20 6 0.000000688 -0.000000965 -0.000000539 21 6 0.000000203 -0.000001426 -0.000000730 22 6 0.000000555 -0.000001011 -0.000000504 23 6 0.000000861 0.000000261 -0.000000285 24 6 0.000001446 0.000000700 0.000000140 25 6 0.000001023 0.000000234 -0.000000256 26 6 -0.000000114 0.000000418 0.000000242 27 6 0.000000568 0.000001503 0.000000354 28 6 0.000000412 0.000001830 0.000000804 29 6 0.000000105 0.000001186 0.000000412 30 6 -0.000000399 0.000000098 0.000000107 31 6 -0.000000538 -0.000000288 0.000000211 32 1 -0.000002814 0.000002952 0.000001973 33 1 -0.000002616 0.000000779 0.000000997 34 1 0.000000507 0.000000571 0.000000120 35 1 0.000000097 -0.000001696 -0.000000783 36 1 0.000000056 -0.000003302 -0.000001369 37 1 -0.000000311 -0.000002274 -0.000000893 38 1 0.000000058 -0.000001315 -0.000000573 39 1 0.000001804 0.000001609 0.000000151 40 1 0.000001509 0.000000606 -0.000000217 41 1 0.000000867 0.000002031 0.000000569 42 1 0.000000104 0.000001509 0.000000595 43 1 -0.000000796 -0.000000456 0.000000027 44 1 -0.000001840 -0.000000839 0.000000049 45 1 -0.000001451 -0.000000545 0.000000190 46 1 0.000002222 -0.000000200 -0.000000735 47 1 0.000002226 -0.000001653 -0.000001309 48 1 0.000001940 -0.000000590 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001253 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 0.000000062 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 75 107 167 DE= -3.87D-11 DEPred=-2.75D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00222 0.00241 0.00436 0.00578 0.00710 Eigenvalues --- 0.00735 0.01025 0.01190 0.01475 0.01635 Eigenvalues --- 0.01767 0.01833 0.01939 0.02098 0.02112 Eigenvalues --- 0.02151 0.02159 0.02186 0.02198 0.02203 Eigenvalues --- 0.02207 0.02215 0.02233 0.02235 0.02256 Eigenvalues --- 0.02269 0.02276 0.02292 0.02366 0.02422 Eigenvalues --- 0.02500 0.03016 0.03356 0.03851 0.04511 Eigenvalues --- 0.04911 0.04925 0.05208 0.05561 0.05609 Eigenvalues --- 0.05683 0.05876 0.06581 0.06984 0.07262 Eigenvalues --- 0.07843 0.08804 0.08930 0.09709 0.12852 Eigenvalues --- 0.14342 0.15188 0.15527 0.15959 0.15978 Eigenvalues --- 0.15994 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16024 0.16042 0.16233 0.17838 0.18029 Eigenvalues --- 0.19304 0.20102 0.21919 0.22016 0.22238 Eigenvalues --- 0.22899 0.22972 0.23373 0.23481 0.23928 Eigenvalues --- 0.24385 0.24552 0.24662 0.24937 0.25031 Eigenvalues --- 0.25230 0.25373 0.25619 0.25844 0.27549 Eigenvalues --- 0.27980 0.29401 0.30409 0.31055 0.31628 Eigenvalues --- 0.33480 0.33920 0.34265 0.34570 0.34617 Eigenvalues --- 0.34687 0.34932 0.35011 0.35400 0.35484 Eigenvalues --- 0.35500 0.35521 0.35551 0.35587 0.35684 Eigenvalues --- 0.35841 0.35991 0.36158 0.36482 0.37584 Eigenvalues --- 0.39029 0.39990 0.40760 0.42554 0.42703 Eigenvalues --- 0.43653 0.44134 0.45677 0.45870 0.46191 Eigenvalues --- 0.46983 0.47102 0.47293 0.47574 0.48079 Eigenvalues --- 0.48914 0.49935 0.50699 0.52437 0.52663 Eigenvalues --- 0.53181 0.53754 0.55512 0.56874 0.60202 Eigenvalues --- 0.64580 0.67965 1.30232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.38476969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22343913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000155 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.906027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947484 6.664925 2 9 0 -2.011508 10.803133 2.889730 3 9 0 2.350438 9.529465 -0.057387 4 8 0 1.107026 8.410685 4.442221 5 7 0 1.134167 11.170705 5.057501 6 7 0 2.182714 10.901434 5.860911 7 7 0 2.701735 12.555617 4.412705 8 7 0 -0.483062 7.355950 6.490671 9 7 0 3.712683 4.224966 12.039359 10 6 0 3.095482 11.756048 5.439314 11 6 0 1.462211 12.152992 4.199061 12 6 0 -0.086751 10.392950 5.137919 13 6 0 -0.044992 9.172814 4.182698 14 6 0 -1.330243 8.307956 4.366117 15 6 0 -1.303571 7.079373 3.446965 16 6 0 -1.463248 7.860842 5.798748 17 6 0 -2.194700 7.255953 8.035825 18 6 0 -0.875999 7.013152 7.769672 19 6 0 2.938078 4.698267 11.320494 20 6 0 0.107475 6.424447 8.696820 21 6 0 -0.142991 6.372020 10.074299 22 6 0 0.779603 5.803819 10.938404 23 6 0 1.975766 5.285753 10.427669 24 6 0 2.242403 5.340228 9.055331 25 6 0 1.310175 5.907518 8.199279 26 6 0 0.061081 9.664469 2.744107 27 6 0 1.175295 9.353175 1.965817 28 6 0 1.265842 9.842492 0.671815 29 6 0 0.286640 10.641008 0.103422 30 6 0 -0.829851 10.957607 0.870878 31 6 0 -0.920230 10.467498 2.162847 32 1 0 4.075905 11.808825 5.890954 33 1 0 0.774558 12.537132 3.457949 34 1 0 0.973778 7.975267 5.303791 35 1 0 -2.195499 8.928244 4.118765 36 1 0 -2.751215 7.051449 8.938382 37 1 0 -1.057083 6.792581 10.479348 38 1 0 0.584398 5.766364 12.004038 39 1 0 3.171393 4.937467 8.667878 40 1 0 1.505814 5.947203 7.134015 41 1 0 1.965613 8.736372 2.373621 42 1 0 0.400004 11.002633 -0.911417 43 1 0 -1.629129 11.578414 0.483675 44 1 0 -0.935019 11.038174 4.903688 45 1 0 -0.171307 10.052927 6.171592 46 1 0 -0.415641 6.478940 3.655560 47 1 0 -2.191437 6.465190 3.611195 48 1 0 -1.283109 7.386006 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828277 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660526 4.226025 4.800439 0.000000 5 N 5.455288 3.837918 5.507728 2.827900 0.000000 6 N 5.987585 5.140922 6.077555 3.061637 1.348119 7 N 7.641806 5.254076 5.409504 4.441219 2.188838 8 N 2.555509 5.214018 7.458549 2.799463 4.384263 9 N 9.343828 12.639397 13.278731 9.056832 10.180294 10 C 7.260380 5.787035 5.977164 4.017413 2.082106 11 C 6.584052 3.950088 5.078306 3.766981 1.345147 12 C 4.072488 2.987858 5.803163 2.416294 1.449831 13 C 4.022183 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882761 2.440620 3.840138 15 C 3.723273 3.831198 5.624519 2.928123 5.027464 16 C 1.734123 4.173733 7.184902 2.957838 4.272143 17 C 1.716959 6.252867 9.556528 5.014858 5.939450 18 C 2.539534 6.282290 8.832020 4.117939 5.355547 19 C 8.188716 11.525865 12.375055 8.027792 9.185404 20 C 3.984517 7.575307 9.555531 4.800611 6.068419 21 C 4.696665 8.645470 10.901271 6.118742 7.058808 22 C 6.071687 9.877478 11.715604 7.007378 7.969580 23 C 6.755366 10.156788 11.317502 6.807753 8.011220 24 C 6.293535 9.271123 10.030105 5.656639 7.155787 25 C 4.977567 7.949336 9.075968 4.519138 6.132120 26 C 5.240824 2.369259 3.620463 2.355752 2.961765 27 C 6.417437 3.621010 2.346358 2.650570 3.586589 28 C 7.575749 4.072224 1.343901 4.036243 4.584292 29 C 7.801852 3.615423 2.349607 4.946974 5.053888 30 C 6.868942 2.344342 3.607701 4.795080 4.629318 31 C 5.549081 1.353477 4.062833 3.679102 3.618573 32 H 8.065724 6.861148 6.599658 4.739243 3.123406 33 H 6.731961 3.330435 4.887438 4.255219 2.134246 34 H 4.165584 4.768275 5.749170 0.974498 3.208926 35 H 2.834424 2.249353 6.202198 3.358447 4.122685 36 H 2.452827 7.156010 10.634438 6.078570 6.864816 37 H 4.417731 8.636999 11.407214 6.614268 7.305202 38 H 6.771102 10.732119 12.757657 8.027868 8.818363 39 H 7.120634 9.729105 9.893970 5.846454 7.485878 40 H 4.918530 7.346126 8.078506 3.670631 5.633383 41 H 6.582505 4.511692 2.585901 2.263261 3.717593 42 H 8.834310 4.505986 2.589167 5.989951 6.016247 43 H 7.291835 2.556634 4.508647 5.761175 5.359283 44 H 4.094782 2.295669 6.138623 3.359553 2.079123 45 H 3.531304 3.836634 6.740430 2.705886 2.048143 46 H 4.207398 4.672465 5.544626 2.582439 5.136147 47 H 3.481070 4.401209 6.593702 3.918598 5.940818 48 H 4.619237 3.528221 4.881587 3.307312 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480337 6.441848 0.000000 9 N 9.224384 11.339648 7.628584 0.000000 10 C 1.319565 1.359512 5.768205 10.032882 0.000000 11 C 2.201651 1.320671 5.661023 11.374907 2.088868 12 C 2.435518 3.602599 3.348189 10.005479 3.474980 13 C 3.281342 4.363573 2.969788 10.016409 4.256144 14 C 4.615344 5.856760 2.477450 10.048909 5.712103 15 C 5.708719 6.853056 3.164470 10.350830 6.722530 16 C 4.747853 6.427217 1.301705 8.885668 6.006983 17 C 6.097668 8.073941 2.308075 7.753215 7.414766 18 C 5.302625 7.401914 1.381215 6.860045 6.610468 19 C 8.298007 10.464768 6.488041 1.157927 9.188326 20 C 5.691434 7.916759 2.466481 5.385890 6.925713 21 C 6.608868 8.853417 3.731777 4.830893 7.807595 22 C 7.330439 9.584681 4.877065 3.508254 8.428067 23 C 7.241131 9.463495 5.082471 2.596093 8.246342 24 C 6.413649 8.592252 4.250738 3.508555 7.413910 25 C 5.582875 7.776362 2.869320 4.832105 6.708952 26 C 3.968108 4.256291 4.434196 11.372076 4.565790 27 C 4.310888 4.309630 5.216642 11.585038 4.639623 28 C 5.374824 4.839122 6.565108 12.913741 5.453286 29 C 6.067256 5.297956 7.223641 13.977481 6.132264 30 C 5.829162 5.250740 6.683880 13.809346 6.075883 31 C 4.846879 4.747709 5.348168 12.568953 5.340556 32 H 2.099626 2.152036 6.400932 9.769838 1.080737 33 H 3.229958 2.150793 6.133812 12.303059 3.150014 34 H 3.214710 4.975889 1.978540 8.181335 4.337545 35 H 5.108552 6.101405 3.321217 10.943640 6.142866 36 H 6.974014 8.972863 3.350899 7.706299 8.280132 37 H 6.979178 9.173083 4.068960 5.637105 8.202545 38 H 8.164654 10.402183 5.836393 3.487595 9.234579 39 H 6.665242 8.738608 4.893295 3.488200 7.544695 40 H 5.159786 7.246164 2.520732 5.647900 6.256335 41 H 4.110453 4.391625 4.985145 10.808864 4.448992 42 H 7.003765 6.004665 8.298735 14.987769 6.940103 43 H 6.625943 5.928625 7.431465 14.701769 6.849224 44 H 3.264236 3.971106 4.035040 10.905904 4.128823 45 H 2.521489 4.196607 2.733622 9.136805 3.756163 46 H 5.583322 6.871485 2.968425 9.613093 6.584651 47 H 6.623797 7.853589 3.464589 10.531438 7.699786 48 H 6.029629 6.830791 4.169466 11.308874 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754998 2.547381 1.559964 0.000000 15 C 5.827247 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216285 4.762569 4.810634 3.914174 4.677920 18 C 6.680902 4.355694 4.268618 3.669747 4.344306 19 C 10.414698 8.933266 8.936913 8.922544 9.254929 20 C 7.408197 5.334090 5.287161 4.936561 5.475487 21 C 8.397306 6.367016 6.524187 6.143351 6.765268 22 C 9.284218 7.446900 7.594053 7.342827 7.879613 23 C 9.285379 7.636681 7.628392 7.536963 7.918418 24 C 8.402726 6.804489 6.607832 6.599995 6.859469 25 C 7.418276 5.607355 5.350847 5.237084 5.548820 26 C 3.205121 2.506566 1.523982 2.531170 3.006494 27 C 3.592864 3.568771 2.536965 3.623761 3.675425 28 C 4.221189 4.698787 3.806975 4.768891 4.683820 29 C 4.521318 5.054416 4.348111 5.121329 5.137441 30 C 4.214177 4.367914 3.843128 4.414491 4.679886 31 C 3.558523 3.090518 2.553829 3.112255 3.643529 32 H 3.132467 4.460882 5.181552 6.618734 7.568326 33 H 1.081515 2.856863 3.537733 4.810497 5.840024 34 H 4.348837 2.645265 1.931026 2.509666 3.071929 35 H 4.876914 2.762401 2.165313 1.092981 2.159902 36 H 8.138787 5.719135 5.868591 4.950109 5.679094 37 H 8.632663 6.514220 6.807176 6.304171 7.042543 38 H 10.123105 8.306584 8.554146 8.274261 8.860696 39 H 8.657680 7.269003 6.957021 7.080259 7.202152 40 H 6.864960 5.126922 4.638948 4.612769 4.771665 41 H 3.906269 3.820706 2.739667 3.875080 3.819067 42 H 5.344959 6.099435 5.431046 6.173119 6.106524 43 H 4.867300 5.044427 4.688195 5.085133 5.397078 44 H 2.736061 1.091209 2.188959 2.810564 4.234380 45 H 3.312029 1.091442 2.178590 2.765464 4.188990 46 H 6.001382 4.198218 2.769876 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239788 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236328 5.758811 10.319627 6.777514 27 C 4.886750 7.252601 6.585457 10.596488 7.417823 28 C 6.136800 8.537810 7.935504 11.943777 8.799180 29 C 6.574814 8.974335 8.560635 12.968000 9.573818 30 C 5.854489 8.179335 7.946962 12.750337 9.092496 31 C 4.506584 6.813969 6.585662 11.490565 7.752113 32 H 6.802741 8.040498 7.144887 9.018569 7.253471 33 H 5.688129 7.593701 7.199281 11.311420 8.078099 34 H 2.489412 4.245077 3.229228 7.127266 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601513 2.936595 37 H 4.818109 2.734902 2.724663 4.588571 2.160815 38 H 6.861875 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776279 4.027393 2.685767 4.597589 2.150692 41 H 4.924950 7.180558 6.337319 9.864002 6.984306 42 H 7.639953 10.041078 9.638747 13.993088 10.647234 43 H 6.488287 8.720007 8.631024 13.624700 9.850631 44 H 3.342992 5.069742 4.941472 9.816858 6.063095 45 H 2.571646 3.923335 3.505807 8.053065 4.429488 46 H 2.756880 4.791193 4.174114 8.553914 5.068622 47 H 2.695086 4.494738 4.395858 9.426942 5.581240 48 H 3.437676 5.711747 5.399177 10.229327 6.521003 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086660 9.048552 7.955424 6.740462 27 C 8.739145 9.657215 9.422718 8.216061 7.123679 28 C 10.121053 11.043105 10.790948 9.565950 8.494040 29 C 10.854826 11.875952 11.752531 10.585837 9.433794 30 C 10.305452 11.423963 11.461834 10.391292 9.153610 31 C 8.942490 10.082149 10.175684 9.154096 7.887119 32 H 8.053465 8.508963 8.218444 7.430865 6.913975 33 H 9.089917 10.064528 10.129283 9.234753 8.168162 34 H 5.155126 6.041668 5.872954 4.756773 3.573878 35 H 6.798195 8.069742 8.394609 7.545761 6.169695 36 H 2.924853 4.245391 5.261179 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326874 9.130279 8.762110 7.500377 6.509248 42 H 11.934127 12.945656 12.796117 11.610053 10.478234 43 H 11.013411 12.183977 12.307553 11.286142 10.016443 44 H 7.009673 8.170446 8.489840 7.732964 6.498111 45 H 5.364793 6.456132 6.741666 6.029219 4.846723 46 H 6.425417 7.411087 7.280383 6.125307 4.893909 47 H 6.780600 7.934259 8.075950 7.110772 5.798517 48 H 7.825691 8.926537 8.915951 7.805379 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463557 6.245185 7.015544 7.070514 33 H 3.044801 3.539016 3.907044 3.884097 3.429572 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065965 36 H 7.287381 8.326589 9.605353 10.008497 9.167023 37 H 8.326583 9.166262 10.530226 11.147907 10.474816 38 H 10.060587 10.676154 12.062275 12.863728 12.365127 39 H 8.192048 8.270459 9.572221 10.686537 10.632273 40 H 5.930988 6.198400 7.549232 8.540927 8.353823 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917540 4.969180 4.034985 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347478 3.694257 4.800375 5.516674 5.290036 47 H 4.007626 4.731027 5.656757 5.990225 5.435537 48 H 2.667861 3.178203 3.938772 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434412 4.966298 4.925183 0.000000 35 H 2.796646 7.125230 4.720380 3.515220 0.000000 36 H 7.805752 8.861659 8.518153 5.285760 5.201912 37 H 9.093291 8.518429 9.254989 5.684148 6.805444 38 H 11.009706 9.277486 10.904820 7.065705 8.938840 39 H 9.467737 7.466258 9.520665 5.037342 8.088526 40 H 7.143617 6.519906 7.581250 2.783133 5.628326 41 H 3.371841 5.124933 4.127972 3.185736 4.516325 42 H 3.388286 7.773959 4.646110 6.937072 6.028470 43 H 2.134547 7.863788 3.942482 6.556776 4.534099 44 H 2.799660 5.165071 2.694381 3.631113 2.580062 45 H 4.099121 4.604427 3.798656 2.526058 3.094570 46 H 4.288519 7.319744 6.177161 2.624147 3.062930 47 H 4.442089 8.545836 6.759371 3.894073 2.514812 48 H 3.111743 7.776603 5.647115 3.725558 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709141 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866670 10.172200 7.450051 5.536446 42 H 11.070708 12.230992 13.937773 11.671749 9.566042 43 H 9.655804 11.097068 13.091922 11.581380 9.260963 44 H 5.955778 7.009133 8.973048 8.261378 6.070421 45 H 4.829070 5.474598 7.277579 6.600986 4.538278 46 H 5.804384 6.861042 8.438302 6.353446 4.009287 47 H 5.388504 6.968893 8.867550 7.527544 5.133053 48 H 6.710700 8.105469 9.918245 8.070896 5.680720 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966489 4.506680 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522746 6.479688 6.126830 4.755438 4.377613 47 H 4.896010 6.910715 6.020186 4.915415 4.848548 48 H 3.518282 5.183661 4.622088 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925349291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000021 -0.000013 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 4.22D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000153 -0.000002839 -0.000001182 2 9 -0.000001034 -0.000001308 -0.000000300 3 9 0.000001024 0.000002905 0.000000929 4 8 0.000000521 0.000000927 0.000000230 5 7 -0.000002282 0.000000959 0.000000758 6 7 -0.000001834 0.000001369 0.000001542 7 7 -0.000003275 0.000002245 0.000001889 8 7 0.000000593 -0.000000955 -0.000000763 9 7 0.000001352 0.000001183 0.000000218 10 6 -0.000002481 0.000002141 0.000001427 11 6 -0.000002305 0.000001162 0.000000893 12 6 -0.000001431 -0.000000258 0.000000240 13 6 -0.000000179 -0.000000219 0.000000106 14 6 0.000000550 -0.000001025 -0.000000540 15 6 0.000001711 -0.000000880 -0.000000927 16 6 0.000000328 -0.000001538 -0.000000821 17 6 0.000000168 -0.000002578 -0.000001141 18 6 0.000000383 -0.000001546 -0.000000504 19 6 0.000000854 0.000000943 -0.000000264 20 6 0.000000600 -0.000000876 -0.000000655 21 6 0.000000199 -0.000001455 -0.000000491 22 6 0.000000341 -0.000000808 -0.000000470 23 6 0.000001179 0.000000079 -0.000000067 24 6 0.000001288 0.000000695 -0.000000086 25 6 0.000001399 0.000000094 -0.000000292 26 6 0.000000051 0.000000391 0.000000093 27 6 0.000000454 0.000001456 0.000000582 28 6 0.000000584 0.000001877 0.000000504 29 6 0.000000069 0.000001189 0.000000475 30 6 -0.000000465 0.000000093 0.000000260 31 6 -0.000000435 -0.000000243 -0.000000140 32 1 -0.000002831 0.000002916 0.000002032 33 1 -0.000002516 0.000000815 0.000001166 34 1 0.000000490 0.000000536 0.000000052 35 1 0.000000160 -0.000001790 -0.000000724 36 1 -0.000000000 -0.000003274 -0.000001372 37 1 -0.000000241 -0.000002256 -0.000000827 38 1 0.000000030 -0.000001229 -0.000000541 39 1 0.000001821 0.000001519 0.000000091 40 1 0.000001544 0.000000509 -0.000000195 41 1 0.000000858 0.000002029 0.000000614 42 1 0.000000135 0.000001506 0.000000585 43 1 -0.000000826 -0.000000466 0.000000047 44 1 -0.000001871 -0.000000951 0.000000255 45 1 -0.000001472 -0.000000589 0.000000183 46 1 0.000002321 -0.000000201 -0.000000707 47 1 0.000002365 -0.000001604 -0.000001330 48 1 0.000001955 -0.000000651 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 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 0.000000510 RMS 0.000000103 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 133 168 DE= 4.55D-12 DEPred=-1.91D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00121 0.00241 0.00433 0.00617 0.00723 Eigenvalues --- 0.00851 0.01073 0.01192 0.01623 0.01659 Eigenvalues --- 0.01743 0.01836 0.01899 0.02068 0.02099 Eigenvalues --- 0.02149 0.02155 0.02175 0.02188 0.02202 Eigenvalues --- 0.02207 0.02213 0.02233 0.02235 0.02252 Eigenvalues --- 0.02268 0.02271 0.02279 0.02378 0.02457 Eigenvalues --- 0.02502 0.02887 0.03108 0.03805 0.04509 Eigenvalues --- 0.04822 0.05006 0.05218 0.05443 0.05569 Eigenvalues --- 0.05670 0.05936 0.06544 0.06974 0.07131 Eigenvalues --- 0.07828 0.08304 0.08842 0.09433 0.12819 Eigenvalues --- 0.14366 0.14888 0.15579 0.15934 0.15978 Eigenvalues --- 0.15988 0.15998 0.16001 0.16005 0.16011 Eigenvalues --- 0.16018 0.16045 0.16235 0.17264 0.17853 Eigenvalues --- 0.19239 0.20333 0.21833 0.21980 0.22121 Eigenvalues --- 0.22893 0.22958 0.23170 0.23720 0.23927 Eigenvalues --- 0.24372 0.24569 0.24655 0.24840 0.25020 Eigenvalues --- 0.25052 0.25353 0.25633 0.25817 0.27658 Eigenvalues --- 0.27793 0.29443 0.30416 0.30989 0.31236 Eigenvalues --- 0.33473 0.34033 0.34268 0.34569 0.34611 Eigenvalues --- 0.34681 0.34818 0.35013 0.35386 0.35484 Eigenvalues --- 0.35504 0.35524 0.35552 0.35588 0.35640 Eigenvalues --- 0.35847 0.35981 0.36159 0.36674 0.37587 Eigenvalues --- 0.38928 0.40177 0.40495 0.42552 0.42703 Eigenvalues --- 0.43645 0.43751 0.45686 0.45868 0.46011 Eigenvalues --- 0.46972 0.47011 0.47291 0.47592 0.48082 Eigenvalues --- 0.48659 0.49969 0.50229 0.52365 0.52484 Eigenvalues --- 0.53444 0.53772 0.54671 0.56369 0.60126 Eigenvalues --- 0.64605 0.67975 1.30097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.80235589D-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: 0.31437 0.68563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 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1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 0.00000 2.13705 A41 2.15803 -0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 0.00000 2.24749 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 2.11064 -0.00000 -0.00000 0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 -0.00000 0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 -0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 -0.00000 0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 0.00000 2.12954 A68 2.04666 -0.00000 -0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A70 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 0.00000 2.06797 A73 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0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.020730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947518 6.664936 2 9 0 -2.011510 10.803123 2.889724 3 9 0 2.350451 9.529471 -0.057379 4 8 0 1.107031 8.410692 4.442226 5 7 0 1.134153 11.170717 5.057498 6 7 0 2.182706 10.901455 5.860905 7 7 0 2.701710 12.555640 4.412695 8 7 0 -0.483062 7.355941 6.490669 9 7 0 3.712673 4.224931 12.039351 10 6 0 3.095466 11.756074 5.439304 11 6 0 1.462188 12.153005 4.199055 12 6 0 -0.086757 10.392951 5.137919 13 6 0 -0.044991 9.172815 4.182699 14 6 0 -1.330237 8.307951 4.366117 15 6 0 -1.303555 7.079364 3.446970 16 6 0 -1.463244 7.860843 5.798749 17 6 0 -2.194691 7.255984 8.035837 18 6 0 -0.875996 7.013159 7.769676 19 6 0 2.938069 4.698239 11.320488 20 6 0 0.107476 6.424444 8.696821 21 6 0 -0.142981 6.372033 10.074303 22 6 0 0.779610 5.803824 10.938405 23 6 0 1.975761 5.285734 10.427665 24 6 0 2.242388 5.340192 9.055324 25 6 0 1.310163 5.907491 8.199275 26 6 0 0.061084 9.664468 2.744108 27 6 0 1.175302 9.353177 1.965821 28 6 0 1.265851 9.842494 0.671819 29 6 0 0.286648 10.641006 0.103422 30 6 0 -0.829847 10.957601 0.870875 31 6 0 -0.920228 10.467492 2.162844 32 1 0 4.075890 11.808859 5.890940 33 1 0 0.774530 12.537140 3.457946 34 1 0 0.973781 7.975268 5.303793 35 1 0 -2.195496 8.928233 4.118759 36 1 0 -2.751203 7.051496 8.938398 37 1 0 -1.057063 6.792612 10.479355 38 1 0 0.584413 5.766381 12.004041 39 1 0 3.171368 4.937412 8.667867 40 1 0 1.505795 5.947163 7.134009 41 1 0 1.965620 8.736378 2.373628 42 1 0 0.400013 11.002631 -0.911416 43 1 0 -1.629127 11.578405 0.483669 44 1 0 -0.935032 11.038167 4.903691 45 1 0 -0.171308 10.052928 6.171592 46 1 0 -0.415622 6.478938 3.655570 47 1 0 -2.191418 6.465176 3.611200 48 1 0 -1.283091 7.385992 2.398796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828263 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660521 4.226026 4.800438 0.000000 5 N 5.455261 3.837912 5.507726 2.827903 0.000000 6 N 5.987563 5.140918 6.077546 3.061638 1.348120 7 N 7.641778 5.254065 5.409496 4.441223 2.188838 8 N 2.555509 5.214022 7.458549 2.799467 4.384277 9 N 9.343828 12.639405 13.278730 9.056835 10.180323 10 C 7.260357 5.787027 5.977151 4.017414 2.082106 11 C 6.584022 3.950077 5.078305 3.766985 1.345147 12 C 4.072460 2.987858 5.803164 2.416293 1.449831 13 C 4.022172 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882762 2.440620 3.840138 15 C 3.723290 3.831202 5.624522 2.928122 5.027464 16 C 1.734122 4.173732 7.184903 2.957838 4.272142 17 C 1.716959 6.252858 9.556527 5.014854 5.939431 18 C 2.539534 6.282289 8.832020 4.117938 5.355548 19 C 8.188716 11.525873 12.375054 8.027795 9.185430 20 C 3.984517 7.575310 9.555530 4.800612 6.068430 21 C 4.696666 8.645470 10.901266 6.118738 7.058808 22 C 6.071687 9.877480 11.715599 7.007375 7.969586 23 C 6.755367 10.156795 11.317502 6.807755 8.011244 24 C 6.293535 9.271132 10.030110 5.656649 7.155824 25 C 4.977567 7.949344 9.075973 4.519148 6.132153 26 C 5.240815 2.369259 3.620463 2.355752 2.961763 27 C 6.417432 3.621010 2.346358 2.650570 3.586588 28 C 7.575745 4.072224 1.343901 4.036242 4.584289 29 C 7.801847 3.615423 2.349607 4.946974 5.053882 30 C 6.868934 2.344342 3.607701 4.795080 4.629312 31 C 5.549071 1.353477 4.062833 3.679102 3.618568 32 H 8.065703 6.861140 6.599641 4.739243 3.123406 33 H 6.731928 3.330422 4.887444 4.255225 2.134246 34 H 4.165578 4.768276 5.749168 0.974498 3.208937 35 H 2.834422 2.249354 6.202197 3.358447 4.122685 36 H 2.452826 7.155998 10.634436 6.078565 6.864791 37 H 4.417732 8.636995 11.407205 6.614258 7.305188 38 H 6.771102 10.732119 12.757649 8.027861 8.818363 39 H 7.120634 9.729118 9.893980 5.846469 7.485927 40 H 4.918530 7.346138 8.078517 3.670652 5.633430 41 H 6.582501 4.511692 2.585901 2.263260 3.717594 42 H 8.834306 4.505986 2.589167 5.989951 6.016241 43 H 7.291826 2.556634 4.508647 5.761175 5.359276 44 H 4.094743 2.295673 6.138630 3.359553 2.079124 45 H 3.531276 3.836639 6.740427 2.705882 2.048143 46 H 4.207416 4.672468 5.544629 2.582436 5.136147 47 H 3.481098 4.401214 6.593705 3.918597 5.940818 48 H 4.619252 3.528227 4.881590 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480356 6.441864 0.000000 9 N 9.224422 11.339692 7.628583 0.000000 10 C 1.319565 1.359512 5.768223 10.032929 0.000000 11 C 2.201651 1.320671 5.661035 11.374941 2.088868 12 C 2.435518 3.602599 3.348197 10.005493 3.474979 13 C 3.281342 4.363573 2.969791 10.016414 4.256143 14 C 4.615346 5.856759 2.477449 10.048906 5.712104 15 C 5.708719 6.853055 3.164460 10.350813 6.722529 16 C 4.747856 6.427216 1.301705 8.885667 6.006985 17 C 6.097655 8.073924 2.308075 7.753215 7.414753 18 C 5.302632 7.401918 1.381215 6.860045 6.610475 19 C 8.298043 10.464808 6.488041 1.157927 9.188370 20 C 5.691452 7.916776 2.466481 5.385890 6.925733 21 C 6.608873 8.853420 3.731777 4.830893 7.807602 22 C 7.330452 9.584694 4.877065 3.508253 8.428083 23 C 7.241164 9.463530 5.082470 2.596093 8.246381 24 C 6.413698 8.592302 4.250738 3.508555 7.413966 25 C 5.582919 7.776405 2.869320 4.832105 6.709000 26 C 3.968103 4.256285 4.434198 11.372080 4.565783 27 C 4.310882 4.309626 5.216644 11.585040 4.639614 28 C 5.374815 4.839113 6.565109 12.913742 5.453274 29 C 6.067246 5.297941 7.223643 13.977484 6.132248 30 C 5.829153 5.250725 6.683883 13.809351 6.075869 31 C 4.846873 4.747697 5.348171 12.568959 5.340546 32 H 2.099626 2.152036 6.400952 9.769894 1.080737 33 H 3.229959 2.150793 6.133822 12.303089 3.150014 34 H 3.214723 4.975902 1.978542 8.181338 4.337558 35 H 5.108554 6.101401 3.321218 10.943641 6.142866 36 H 6.973995 8.972839 3.350900 7.706300 8.280112 37 H 6.979167 9.173070 4.068960 5.637104 8.202534 38 H 8.164658 10.402187 5.836393 3.487595 9.234586 39 H 6.665306 8.738676 4.893295 3.488200 7.544769 40 H 5.159846 7.246221 2.520732 5.647899 6.256399 41 H 4.110448 4.391626 4.985146 10.808864 4.448987 42 H 7.003753 6.004649 8.298737 14.987771 6.940085 43 H 6.625933 5.928607 7.431468 14.701774 6.849208 44 H 3.264236 3.971107 4.035042 10.905915 4.128824 45 H 2.521489 4.196608 2.733631 9.136818 3.756164 46 H 5.583321 6.871485 2.968412 9.613071 6.584650 47 H 6.623798 7.853588 3.464576 10.531415 7.699786 48 H 6.029629 6.830790 4.169458 11.308858 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550137 0.000000 14 C 4.754996 2.547380 1.559965 0.000000 15 C 5.827247 3.914048 2.551043 1.534591 0.000000 16 C 5.435056 2.956854 2.518796 1.506663 2.483360 17 C 7.216265 4.762549 4.810626 3.914175 4.677929 18 C 6.680902 4.355690 4.268616 3.669746 4.344304 19 C 10.414729 8.933280 8.936918 8.922541 9.254913 20 C 7.408209 5.334094 5.287162 4.936560 5.475479 21 C 8.397306 6.367011 6.524184 6.143350 6.765264 22 C 9.284226 7.446900 7.594052 7.342825 7.879605 23 C 9.285406 7.636692 7.628396 7.536962 7.918404 24 C 8.402766 6.804510 6.607842 6.599993 6.859451 25 C 7.418310 5.607374 5.350857 5.237082 5.548803 26 C 3.205118 2.506567 1.523982 2.531171 3.006496 27 C 3.592864 3.568771 2.536965 3.623761 3.675427 28 C 4.221185 4.698788 3.806975 4.768892 4.683823 29 C 4.521310 5.054416 4.348111 5.121330 5.137446 30 C 4.214166 4.367914 3.843129 4.414492 4.679891 31 C 3.558514 3.090518 2.553830 3.112256 3.643533 32 H 3.132467 4.460882 5.181551 6.618735 7.568325 33 H 1.081515 2.856864 3.537735 4.810494 5.840024 34 H 4.348848 2.645269 1.931027 2.509664 3.071920 35 H 4.876910 2.762402 2.165313 1.092981 2.159902 36 H 8.138761 5.719111 5.868581 4.950109 5.679106 37 H 8.632648 6.514206 6.807168 6.304171 7.042544 38 H 10.123106 8.306579 8.554141 8.274259 8.860690 39 H 8.657735 7.269032 6.957035 7.080257 7.202129 40 H 6.865008 5.126951 4.638965 4.612768 4.771644 41 H 3.906273 3.820706 2.739667 3.875079 3.819066 42 H 5.344950 6.099435 5.431046 6.173120 6.106529 43 H 4.867287 5.044427 4.688195 5.085135 5.397084 44 H 2.736063 1.091209 2.188959 2.810561 4.234379 45 H 3.312029 1.091442 2.178589 2.765466 4.188989 46 H 6.001383 4.198216 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861020 6.236322 5.758810 10.319631 6.777515 27 C 4.886750 7.252597 6.585456 10.596489 7.417823 28 C 6.136800 8.537807 7.935504 11.943778 8.799180 29 C 6.574814 8.974331 8.560634 12.968002 9.573819 30 C 5.854489 8.179330 7.946961 12.750341 9.092497 31 C 4.506584 6.813963 6.585662 11.490570 7.752114 32 H 6.802744 8.040487 7.144897 9.018622 7.253495 33 H 5.688123 7.593680 7.199279 11.311447 8.078108 34 H 2.489410 4.245073 3.229226 7.127269 3.829906 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818109 2.734903 2.724663 4.588571 2.160816 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185298 5.879611 4.636445 2.673579 3.405810 40 H 3.776279 4.027393 2.685767 4.597589 2.150692 41 H 4.924950 7.180555 6.337318 9.864002 6.984305 42 H 7.639953 10.041075 9.638747 13.993090 10.647234 43 H 6.488286 8.720001 8.631023 13.624706 9.850633 44 H 3.342982 5.069713 4.941462 9.816868 6.063093 45 H 2.571643 3.923313 3.505802 8.053077 4.429492 46 H 2.756881 4.791202 4.174111 8.553894 5.068611 47 H 2.695087 4.494752 4.395855 9.426920 5.581229 48 H 3.437677 5.711755 5.399174 10.229311 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086658 9.048555 7.955432 6.740470 27 C 8.739140 9.657212 9.422719 8.216068 7.123685 28 C 10.121048 11.043101 10.790949 9.565956 8.494046 29 C 10.854822 11.875950 11.752533 10.585844 9.433800 30 C 10.305450 11.423962 11.461838 10.391300 9.153617 31 C 8.942488 10.082149 10.175689 9.154105 7.887127 32 H 8.053475 8.508983 8.218490 7.430929 6.914029 33 H 9.089915 10.064533 10.129306 9.234788 8.168192 34 H 5.155122 6.041666 5.872957 4.756782 3.573888 35 H 6.798197 8.069743 8.394610 7.545762 6.169695 36 H 2.924854 4.245392 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326867 9.130274 8.762110 7.500383 6.509255 42 H 11.934123 12.945653 12.796119 11.610059 10.478241 43 H 11.013410 12.183977 12.307558 11.286150 10.016450 44 H 7.009664 8.170442 8.489847 7.732980 6.498124 45 H 5.364787 6.456131 6.741676 6.029238 4.846742 46 H 6.425410 7.411075 7.280365 6.125284 4.893888 47 H 6.780595 7.934250 8.075931 7.110746 5.798492 48 H 7.825687 8.926529 8.915938 7.805362 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533501 5.463546 6.245169 7.015526 7.070498 33 H 3.044801 3.539021 3.907047 3.884094 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065965 36 H 7.287374 8.326584 9.605349 10.008492 9.167016 37 H 8.326576 9.166254 10.530218 11.147900 10.474810 38 H 10.060583 10.676147 12.062269 12.863723 12.365123 39 H 8.192060 8.270471 9.572232 10.686548 10.632285 40 H 5.931002 6.198413 7.549244 8.540939 8.353834 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990461 4.917546 4.969186 4.034991 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347479 3.694259 4.800379 5.516679 5.290041 47 H 4.007628 4.731028 5.656761 5.990231 5.435543 48 H 2.667864 3.178204 3.938776 4.281114 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376454 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966311 4.925193 0.000000 35 H 2.796646 7.125230 4.720375 3.515218 0.000000 36 H 7.805743 8.861641 8.518124 5.285755 5.201910 37 H 9.093285 8.518420 9.254973 5.684140 6.805446 38 H 11.009703 9.277497 10.904818 7.065700 8.938841 39 H 9.467749 7.466342 9.520713 5.037356 8.088527 40 H 7.143630 6.519975 7.581291 2.783153 5.628327 41 H 3.371841 5.124926 4.127982 3.185734 4.516324 42 H 3.388286 7.773939 4.646107 6.937071 6.028470 43 H 2.134547 7.863771 3.942469 6.556776 4.534100 44 H 2.799666 5.165072 2.694383 3.631116 2.580059 45 H 4.099123 4.604427 3.798657 2.526059 3.094576 46 H 4.288523 7.319742 6.177162 2.624135 3.062930 47 H 4.442093 8.545835 6.759370 3.894063 2.514813 48 H 3.111749 7.776599 5.647117 3.725550 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304709 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959722 2.479204 0.000000 41 H 8.257327 8.866660 10.172191 7.450062 5.536460 42 H 11.070703 12.230985 13.937767 11.671759 9.566053 43 H 9.655796 11.097063 13.091919 11.581392 9.260974 44 H 5.955744 7.009113 8.973039 8.261402 6.070443 45 H 4.829044 5.474582 7.277572 6.601013 4.538306 46 H 5.804397 6.861041 8.438292 6.353418 4.009260 47 H 5.388522 6.968898 8.867544 7.527511 5.133021 48 H 6.710711 8.105469 9.918239 8.070874 5.680701 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966496 4.506685 0.000000 45 H 4.552395 7.169194 6.066695 1.778074 0.000000 46 H 3.522745 6.479694 6.126835 4.755435 4.377609 47 H 4.896010 6.910721 6.020193 4.915413 4.848548 48 H 3.518281 5.183669 4.622096 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926131000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000014 0.000009 -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 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000021 -0.000002997 -0.000001252 2 9 -0.000000955 -0.000001324 -0.000000268 3 9 0.000001040 0.000002886 0.000000890 4 8 0.000000443 0.000000835 0.000000213 5 7 -0.000001942 0.000000691 0.000000943 6 7 -0.000002146 0.000001411 0.000001063 7 7 -0.000002794 0.000002147 0.000001715 8 7 0.000000613 -0.000000819 -0.000000481 9 7 0.000001288 0.000001256 0.000000160 10 6 -0.000002655 0.000002289 0.000001676 11 6 -0.000002589 0.000001161 0.000001261 12 6 -0.000001397 -0.000000244 0.000000299 13 6 -0.000000114 0.000000031 0.000000003 14 6 0.000000547 -0.000001100 -0.000000625 15 6 0.000001854 -0.000000854 -0.000000862 16 6 0.000000470 -0.000001567 -0.000000719 17 6 0.000000147 -0.000002676 -0.000001154 18 6 0.000000465 -0.000001498 -0.000000804 19 6 0.000001096 0.000000787 -0.000000045 20 6 0.000000618 -0.000000923 -0.000000552 21 6 0.000000188 -0.000001456 -0.000000638 22 6 0.000000427 -0.000000928 -0.000000494 23 6 0.000000981 0.000000195 -0.000000182 24 6 0.000001390 0.000000736 0.000000000 25 6 0.000001204 0.000000178 -0.000000279 26 6 -0.000000020 0.000000393 0.000000175 27 6 0.000000517 0.000001476 0.000000444 28 6 0.000000515 0.000001846 0.000000657 29 6 0.000000090 0.000001178 0.000000448 30 6 -0.000000423 0.000000110 0.000000151 31 6 -0.000000523 -0.000000256 0.000000077 32 1 -0.000002807 0.000002939 0.000001995 33 1 -0.000002608 0.000000828 0.000001023 34 1 0.000000490 0.000000554 0.000000106 35 1 0.000000116 -0.000001731 -0.000000765 36 1 0.000000026 -0.000003312 -0.000001376 37 1 -0.000000292 -0.000002288 -0.000000870 38 1 0.000000034 -0.000001301 -0.000000553 39 1 0.000001831 0.000001596 0.000000129 40 1 0.000001529 0.000000583 -0.000000200 41 1 0.000000858 0.000002024 0.000000590 42 1 0.000000119 0.000001507 0.000000589 43 1 -0.000000809 -0.000000452 0.000000039 44 1 -0.000001863 -0.000000898 0.000000134 45 1 -0.000001478 -0.000000573 0.000000176 46 1 0.000002265 -0.000000200 -0.000000718 47 1 0.000002282 -0.000001631 -0.000001315 48 1 0.000001947 -0.000000608 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000045 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 75 107 169 DE= 1.36D-11 DEPred=-3.02D-11 R=-4.52D-01 Trust test=-4.52D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00149 0.00240 0.00425 0.00537 0.00692 Eigenvalues --- 0.00732 0.01003 0.01190 0.01473 0.01619 Eigenvalues --- 0.01713 0.01819 0.01881 0.02046 0.02099 Eigenvalues --- 0.02142 0.02151 0.02169 0.02187 0.02202 Eigenvalues --- 0.02205 0.02212 0.02233 0.02236 0.02250 Eigenvalues --- 0.02262 0.02270 0.02278 0.02349 0.02426 Eigenvalues --- 0.02500 0.02794 0.03091 0.03762 0.04512 Eigenvalues --- 0.04731 0.04917 0.05181 0.05390 0.05568 Eigenvalues --- 0.05670 0.05864 0.06525 0.06911 0.07086 Eigenvalues --- 0.07676 0.08263 0.08823 0.09413 0.12812 Eigenvalues --- 0.14322 0.14786 0.15562 0.15926 0.15978 Eigenvalues --- 0.15987 0.15998 0.16001 0.16005 0.16011 Eigenvalues --- 0.16017 0.16042 0.16231 0.17114 0.17847 Eigenvalues --- 0.19108 0.20168 0.21763 0.21974 0.22148 Eigenvalues --- 0.22893 0.22935 0.23104 0.23484 0.23926 Eigenvalues --- 0.24354 0.24549 0.24686 0.24832 0.25014 Eigenvalues --- 0.25050 0.25349 0.25613 0.25801 0.27651 Eigenvalues --- 0.27813 0.29396 0.30379 0.30942 0.31240 Eigenvalues --- 0.33471 0.34004 0.34273 0.34569 0.34606 Eigenvalues --- 0.34672 0.34799 0.35014 0.35383 0.35484 Eigenvalues --- 0.35503 0.35524 0.35550 0.35589 0.35631 Eigenvalues --- 0.35836 0.35979 0.36159 0.36687 0.37461 Eigenvalues --- 0.38902 0.39989 0.40413 0.42551 0.42703 Eigenvalues --- 0.43503 0.43699 0.45678 0.45865 0.45949 Eigenvalues --- 0.46941 0.47009 0.47287 0.47569 0.48082 Eigenvalues --- 0.48547 0.49984 0.50043 0.52134 0.52482 Eigenvalues --- 0.53189 0.53713 0.54449 0.56357 0.60108 Eigenvalues --- 0.64624 0.68021 1.30056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.37479981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63696 0.36304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 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 0.000007 0.000004 NO Predicted change in Energy=-5.273046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947504 6.664931 2 9 0 -2.011510 10.803127 2.889726 3 9 0 2.350447 9.529471 -0.057381 4 8 0 1.107029 8.410689 4.442224 5 7 0 1.134157 11.170712 5.057500 6 7 0 2.182708 10.901447 5.860908 7 7 0 2.701718 12.555630 4.412699 8 7 0 -0.483063 7.355943 6.490669 9 7 0 3.712678 4.224949 12.039355 10 6 0 3.095471 11.756063 5.439307 11 6 0 1.462195 12.152999 4.199057 12 6 0 -0.086756 10.392949 5.137920 13 6 0 -0.044992 9.172814 4.182699 14 6 0 -1.330239 8.307952 4.366116 15 6 0 -1.303560 7.079367 3.446967 16 6 0 -1.463246 7.860841 5.798748 17 6 0 -2.194695 7.255971 8.035832 18 6 0 -0.875997 7.013155 7.769674 19 6 0 2.938073 4.698252 11.320490 20 6 0 0.107475 6.424445 8.696820 21 6 0 -0.142982 6.372034 10.074302 22 6 0 0.779610 5.803829 10.938405 23 6 0 1.975763 5.285742 10.427666 24 6 0 2.242391 5.340201 9.055326 25 6 0 1.310165 5.907495 8.199276 26 6 0 0.061083 9.664469 2.744108 27 6 0 1.175300 9.353177 1.965820 28 6 0 1.265849 9.842495 0.671818 29 6 0 0.286646 10.641010 0.103424 30 6 0 -0.829848 10.957605 0.870878 31 6 0 -0.920229 10.467495 2.162845 32 1 0 4.075894 11.808845 5.890945 33 1 0 0.774539 12.537136 3.457948 34 1 0 0.973779 7.975266 5.303791 35 1 0 -2.195497 8.928236 4.118760 36 1 0 -2.751208 7.051477 8.938391 37 1 0 -1.057065 6.792610 10.479353 38 1 0 0.584413 5.766387 12.004041 39 1 0 3.171373 4.937423 8.667870 40 1 0 1.505797 5.947167 7.134010 41 1 0 1.965618 8.736376 2.373626 42 1 0 0.400012 11.002636 -0.911414 43 1 0 -1.629126 11.578411 0.483673 44 1 0 -0.935029 11.038167 4.903692 45 1 0 -0.171307 10.052925 6.171593 46 1 0 -0.415628 6.478939 3.655564 47 1 0 -2.191424 6.465179 3.611197 48 1 0 -1.283098 7.385997 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828268 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455270 3.837914 5.507726 2.827902 0.000000 6 N 5.987571 5.140919 6.077548 3.061637 1.348120 7 N 7.641788 5.254068 5.409495 4.441220 2.188838 8 N 2.555509 5.214021 7.458549 2.799466 4.384271 9 N 9.343828 12.639401 13.278729 9.056833 10.180309 10 C 7.260365 5.787029 5.977152 4.017413 2.082106 11 C 6.584032 3.950079 5.078302 3.766982 1.345147 12 C 4.072470 2.987858 5.803164 2.416293 1.449831 13 C 4.022176 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882762 2.440620 3.840138 15 C 3.723285 3.831201 5.624521 2.928122 5.027464 16 C 1.734122 4.173733 7.184903 2.957838 4.272142 17 C 1.716959 6.252861 9.556527 5.014855 5.939437 18 C 2.539534 6.282289 8.832020 4.117938 5.355547 19 C 8.188716 11.525869 12.375053 8.027793 9.185418 20 C 3.984517 7.575308 9.555530 4.800611 6.068425 21 C 4.696666 8.645467 10.901265 6.118737 7.058803 22 C 6.071687 9.877477 11.715598 7.007374 7.969578 23 C 6.755366 10.156792 11.317501 6.807754 8.011233 24 C 6.293535 9.271130 10.030109 5.656647 7.155813 25 C 4.977567 7.949343 9.075972 4.519146 6.132144 26 C 5.240818 2.369259 3.620463 2.355752 2.961764 27 C 6.417434 3.621010 2.346358 2.650570 3.586588 28 C 7.575747 4.072224 1.343901 4.036242 4.584290 29 C 7.801849 3.615423 2.349607 4.946973 5.053883 30 C 6.868937 2.344342 3.607701 4.795079 4.629313 31 C 5.549075 1.353477 4.062833 3.679102 3.618569 32 H 8.065710 6.861142 6.599643 4.739242 3.123406 33 H 6.731939 3.330425 4.887440 4.255222 2.134246 34 H 4.165580 4.768276 5.749168 0.974498 3.208934 35 H 2.834423 2.249354 6.202197 3.358447 4.122685 36 H 2.452827 7.156002 10.634437 6.078567 6.864799 37 H 4.417732 8.636993 11.407204 6.614258 7.305184 38 H 6.771102 10.732115 12.757648 8.027860 8.818355 39 H 7.120634 9.729116 9.893979 5.846467 7.485914 40 H 4.918530 7.346137 8.078517 3.670649 5.633421 41 H 6.582502 4.511692 2.585901 2.263260 3.717594 42 H 8.834308 4.505986 2.589167 5.989950 6.016241 43 H 7.291830 2.556634 4.508647 5.761175 5.359277 44 H 4.094754 2.295673 6.138629 3.359553 2.079124 45 H 3.531286 3.836639 6.740427 2.705883 2.048143 46 H 4.207411 4.672467 5.544627 2.582437 5.136146 47 H 3.481089 4.401213 6.593704 3.918597 5.940818 48 H 4.619247 3.528225 4.881590 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480349 6.441858 0.000000 9 N 9.224405 11.339673 7.628583 0.000000 10 C 1.319565 1.359512 5.768217 10.032909 0.000000 11 C 2.201651 1.320671 5.661030 11.374925 2.088868 12 C 2.435518 3.602599 3.348193 10.005485 3.474979 13 C 3.281342 4.363572 2.969790 10.016411 4.256142 14 C 4.615346 5.856758 2.477449 10.048907 5.712103 15 C 5.708719 6.853054 3.164464 10.350820 6.722529 16 C 4.747855 6.427216 1.301705 8.885667 6.006984 17 C 6.097659 8.073930 2.308075 7.753215 7.414757 18 C 5.302629 7.401915 1.381215 6.860045 6.610472 19 C 8.298027 10.464790 6.488040 1.157927 9.188351 20 C 5.691445 7.916769 2.466481 5.385889 6.925725 21 C 6.608866 8.853413 3.731777 4.830892 7.807594 22 C 7.330441 9.584683 4.877064 3.508253 8.428071 23 C 7.241150 9.463515 5.082470 2.596092 8.246364 24 C 6.413683 8.592287 4.250739 3.508555 7.413948 25 C 5.582908 7.776393 2.869321 4.832105 6.708986 26 C 3.968104 4.256285 4.434197 11.372077 4.565784 27 C 4.310883 4.309625 5.216643 11.585038 4.639615 28 C 5.374817 4.839112 6.565109 12.913740 5.453275 29 C 6.067248 5.297942 7.223643 13.977481 6.132250 30 C 5.829155 5.250727 6.683882 13.809347 6.075871 31 C 4.846875 4.747699 5.348170 12.568956 5.340548 32 H 2.099626 2.152036 6.400945 9.769870 1.080737 33 H 3.229959 2.150793 6.133817 12.303075 3.150014 34 H 3.214720 4.975897 1.978542 8.181336 4.337553 35 H 5.108553 6.101402 3.321218 10.943640 6.142865 36 H 6.974001 8.972847 3.350900 7.706300 8.280119 37 H 6.979162 9.173066 4.068959 5.637104 8.202529 38 H 8.164648 10.402177 5.836392 3.487595 9.234575 39 H 6.665289 8.738657 4.893295 3.488200 7.544749 40 H 5.159834 7.246209 2.520734 5.647899 6.256385 41 H 4.110450 4.391624 4.985145 10.808863 4.448987 42 H 7.003755 6.004650 8.298736 14.987769 6.940088 43 H 6.625935 5.928609 7.431467 14.701771 6.849211 44 H 3.264236 3.971108 4.035040 10.905907 4.128824 45 H 2.521488 4.196608 2.733626 9.136809 3.756163 46 H 5.583321 6.871483 2.968417 9.613081 6.584649 47 H 6.623798 7.853587 3.464580 10.531424 7.699785 48 H 6.029630 6.830789 4.169461 11.308865 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435057 2.956855 2.518796 1.506663 2.483360 17 C 7.216271 4.762555 4.810628 3.914175 4.677926 18 C 6.680901 4.355690 4.268616 3.669747 4.344306 19 C 10.414715 8.933272 8.936915 8.922542 9.254920 20 C 7.408203 5.334091 5.287161 4.936560 5.475483 21 C 8.397300 6.367008 6.524182 6.143350 6.765267 22 C 9.284217 7.446894 7.594050 7.342825 7.879609 23 C 9.285394 7.636685 7.628394 7.536962 7.918410 24 C 8.402754 6.804503 6.607839 6.599994 6.859458 25 C 7.418301 5.607369 5.350855 5.237083 5.548809 26 C 3.205117 2.506567 1.523982 2.531171 3.006495 27 C 3.592862 3.568771 2.536965 3.623761 3.675426 28 C 4.221184 4.698788 3.806975 4.768892 4.683822 29 C 4.521309 5.054416 4.348111 5.121330 5.137445 30 C 4.214167 4.367914 3.843129 4.414492 4.679890 31 C 3.558514 3.090518 2.553830 3.112256 3.643532 32 H 3.132467 4.460881 5.181551 6.618734 7.568324 33 H 1.081515 2.856864 3.537733 4.810494 5.840022 34 H 4.348844 2.645268 1.931026 2.509665 3.071923 35 H 4.876910 2.762401 2.165313 1.092981 2.159902 36 H 8.138770 5.719119 5.868584 4.950109 5.679102 37 H 8.632645 6.514204 6.807167 6.304170 7.042546 38 H 10.123097 8.306574 8.554139 8.274258 8.860693 39 H 8.657720 7.269024 6.957032 7.080259 7.202137 40 H 6.864998 5.126946 4.638963 4.612770 4.771651 41 H 3.906270 3.820706 2.739666 3.875079 3.819066 42 H 5.344949 6.099435 5.431046 6.173120 6.106528 43 H 4.867289 5.044427 4.688195 5.085135 5.397083 44 H 2.736064 1.091209 2.188959 2.810561 4.234379 45 H 3.312030 1.091442 2.178589 2.765466 4.188990 46 H 6.001380 4.198216 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758810 10.319628 6.777514 27 C 4.886750 7.252598 6.585456 10.596488 7.417822 28 C 6.136800 8.537808 7.935504 11.943776 8.799179 29 C 6.574814 8.974332 8.560634 12.968000 9.573818 30 C 5.854489 8.179332 7.946961 12.750338 9.092496 31 C 4.506584 6.813965 6.585662 11.490567 7.752113 32 H 6.802743 8.040491 7.144893 9.018600 7.253486 33 H 5.688125 7.593687 7.199278 11.311435 8.078103 34 H 2.489411 4.245075 3.229227 7.127267 3.829905 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818108 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185299 5.879610 4.636445 2.673579 3.405810 40 H 3.776280 4.027393 2.685767 4.597589 2.150692 41 H 4.924950 7.180555 6.337318 9.864000 6.984305 42 H 7.639953 10.041076 9.638747 13.993088 10.647234 43 H 6.488287 8.720004 8.631024 13.624702 9.850632 44 H 3.342984 5.069720 4.941463 9.816860 6.063091 45 H 2.571644 3.923319 3.505802 8.053069 4.429488 46 H 2.756881 4.791200 4.174113 8.553903 5.068616 47 H 2.695087 4.494748 4.395856 9.426928 5.581233 48 H 3.437677 5.711753 5.399176 10.229318 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086656 9.048553 7.955430 6.740468 27 C 8.739139 9.657210 9.422717 8.216067 7.123684 28 C 10.121047 11.043100 10.790947 9.565955 8.494045 29 C 10.854821 11.875948 11.752531 10.585843 9.433800 30 C 10.305448 11.423960 11.461836 10.391298 9.153616 31 C 8.942486 10.082146 10.175686 9.154103 7.887125 32 H 8.053466 8.508970 8.218471 7.430909 6.914014 33 H 9.089910 10.064526 10.129295 9.234777 8.168184 34 H 5.155122 6.041664 5.872955 4.756780 3.573886 35 H 6.798195 8.069742 8.394609 7.545762 6.169696 36 H 2.924856 4.245393 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326867 9.130273 8.762109 7.500382 6.509254 42 H 11.934122 12.945652 12.796117 11.610058 10.478240 43 H 11.013408 12.183974 12.307555 11.286148 10.016449 44 H 7.009661 8.170437 8.489841 7.732974 6.498120 45 H 5.364783 6.456125 6.741669 6.029231 4.846736 46 H 6.425415 7.411082 7.280373 6.125293 4.893896 47 H 6.780599 7.934255 8.075938 7.110755 5.798500 48 H 7.825690 8.926533 8.915944 7.805369 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533502 5.463548 6.245172 7.015528 7.070501 33 H 3.044799 3.539017 3.907043 3.884091 3.429563 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287376 8.326586 9.605350 10.008494 9.167018 37 H 8.326575 9.166253 10.530217 11.147899 10.474808 38 H 10.060581 10.676146 12.062267 12.863721 12.365121 39 H 8.192058 8.270469 9.572230 10.686547 10.632283 40 H 5.931001 6.198412 7.549243 8.540938 8.353834 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969186 4.034990 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347478 3.694257 4.800377 5.516677 5.290039 47 H 4.007628 4.731027 5.656760 5.990230 5.435543 48 H 2.667864 3.178204 3.938776 4.281112 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376456 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966306 4.925189 0.000000 35 H 2.796646 7.125230 4.720375 3.515219 0.000000 36 H 7.805747 8.861648 8.518134 5.285757 5.201911 37 H 9.093283 8.518414 9.254971 5.684140 6.805444 38 H 11.009700 9.277483 10.904811 7.065699 8.938839 39 H 9.467747 7.466319 9.520700 5.037354 8.088527 40 H 7.143629 6.519960 7.581283 2.783151 5.628328 41 H 3.371841 5.124926 4.127977 3.185734 4.516324 42 H 3.388286 7.773942 4.646104 6.937071 6.028471 43 H 2.134547 7.863774 3.942470 6.556776 4.534100 44 H 2.799666 5.165072 2.694384 3.631115 2.580060 45 H 4.099123 4.604426 3.798658 2.526058 3.094574 46 H 4.288521 7.319741 6.177160 2.624138 3.062930 47 H 4.442093 8.545835 6.759369 3.894066 2.514813 48 H 3.111748 7.776600 5.647115 3.725553 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257328 8.866660 10.172191 7.450060 5.536459 42 H 11.070705 12.230984 13.937765 11.671758 9.566053 43 H 9.655799 11.097061 13.091916 11.581390 9.260974 44 H 5.955753 7.009111 8.973033 8.261395 6.070439 45 H 4.829052 5.474579 7.277567 6.601005 4.538301 46 H 5.804394 6.861044 8.438298 6.353428 4.009269 47 H 5.388516 6.968899 8.867549 7.527521 5.133029 48 H 6.710707 8.105470 9.918242 8.070883 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966495 4.506685 0.000000 45 H 4.552395 7.169194 6.066694 1.778074 0.000000 46 H 3.522743 6.479691 6.126834 4.755436 4.377610 47 H 4.896009 6.910721 6.020193 4.915414 4.848548 48 H 3.518282 5.183667 4.622094 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927162874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000011 -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 3.44D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000025 -0.000002905 -0.000001212 2 9 -0.000000958 -0.000001341 -0.000000281 3 9 0.000001049 0.000002904 0.000000906 4 8 0.000000457 0.000000851 0.000000238 5 7 -0.000001872 0.000000549 0.000001001 6 7 -0.000002233 0.000001465 0.000000968 7 7 -0.000002692 0.000002191 0.000001743 8 7 0.000000577 -0.000001009 -0.000000519 9 7 0.000001294 0.000001182 0.000000147 10 6 -0.000002681 0.000002312 0.000001678 11 6 -0.000002642 0.000001145 0.000001329 12 6 -0.000001334 -0.000000222 0.000000287 13 6 -0.000000131 0.000000036 0.000000013 14 6 0.000000520 -0.000001141 -0.000000660 15 6 0.000001867 -0.000000853 -0.000000861 16 6 0.000000500 -0.000001559 -0.000000683 17 6 0.000000147 -0.000002578 -0.000001110 18 6 0.000000471 -0.000001472 -0.000000907 19 6 0.000000962 0.000000920 -0.000000133 20 6 0.000000608 -0.000000916 -0.000000551 21 6 0.000000196 -0.000001431 -0.000000578 22 6 0.000000546 -0.000000986 -0.000000525 23 6 0.000001021 0.000000153 -0.000000157 24 6 0.000001366 0.000000698 0.000000125 25 6 0.000001255 0.000000149 -0.000000294 26 6 -0.000000026 0.000000387 0.000000174 27 6 0.000000545 0.000001492 0.000000433 28 6 0.000000513 0.000001844 0.000000650 29 6 0.000000088 0.000001173 0.000000449 30 6 -0.000000428 0.000000090 0.000000130 31 6 -0.000000551 -0.000000244 0.000000093 32 1 -0.000002806 0.000002953 0.000002000 33 1 -0.000002640 0.000000850 0.000000982 34 1 0.000000485 0.000000545 0.000000105 35 1 0.000000111 -0.000001733 -0.000000770 36 1 0.000000039 -0.000003280 -0.000001356 37 1 -0.000000294 -0.000002257 -0.000000873 38 1 0.000000025 -0.000001288 -0.000000569 39 1 0.000001801 0.000001586 0.000000117 40 1 0.000001517 0.000000588 -0.000000209 41 1 0.000000867 0.000002037 0.000000598 42 1 0.000000117 0.000001503 0.000000588 43 1 -0.000000817 -0.000000467 0.000000034 44 1 -0.000001874 -0.000000903 0.000000125 45 1 -0.000001486 -0.000000574 0.000000167 46 1 0.000002267 -0.000000201 -0.000000714 47 1 0.000002280 -0.000001631 -0.000001313 48 1 0.000001950 -0.000000612 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 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 0.000000231 RMS 0.000000050 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 75 107 170 DE= 5.18D-11 DEPred=-5.27D-12 R=-9.83D+00 Trust test=-9.83D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00083 0.00237 0.00431 0.00549 0.00639 Eigenvalues --- 0.00728 0.00981 0.01194 0.01417 0.01620 Eigenvalues --- 0.01744 0.01820 0.01898 0.02062 0.02099 Eigenvalues --- 0.02150 0.02154 0.02180 0.02186 0.02201 Eigenvalues --- 0.02204 0.02212 0.02233 0.02235 0.02252 Eigenvalues --- 0.02261 0.02271 0.02278 0.02345 0.02423 Eigenvalues --- 0.02499 0.02931 0.03134 0.03730 0.04514 Eigenvalues --- 0.04712 0.04889 0.05164 0.05443 0.05569 Eigenvalues --- 0.05672 0.05853 0.06549 0.06886 0.07098 Eigenvalues --- 0.07739 0.08699 0.08821 0.09592 0.12860 Eigenvalues --- 0.14346 0.14737 0.15618 0.15930 0.15978 Eigenvalues --- 0.15987 0.15998 0.16001 0.16005 0.16011 Eigenvalues --- 0.16021 0.16054 0.16232 0.17148 0.17843 Eigenvalues --- 0.19202 0.20124 0.21708 0.21967 0.22109 Eigenvalues --- 0.22897 0.22905 0.23071 0.23367 0.23924 Eigenvalues --- 0.24344 0.24568 0.24683 0.24905 0.25020 Eigenvalues --- 0.25080 0.25351 0.25619 0.25805 0.27701 Eigenvalues --- 0.27738 0.29415 0.30489 0.30849 0.31320 Eigenvalues --- 0.33471 0.34047 0.34240 0.34569 0.34607 Eigenvalues --- 0.34708 0.34749 0.35010 0.35388 0.35484 Eigenvalues --- 0.35502 0.35523 0.35552 0.35591 0.35670 Eigenvalues --- 0.35846 0.35975 0.36160 0.36659 0.37666 Eigenvalues --- 0.38965 0.40227 0.40424 0.42551 0.42703 Eigenvalues --- 0.43429 0.43685 0.45675 0.45863 0.45944 Eigenvalues --- 0.46954 0.47040 0.47286 0.47623 0.48080 Eigenvalues --- 0.48641 0.49956 0.50091 0.52449 0.52707 Eigenvalues --- 0.53669 0.53916 0.55852 0.56426 0.60107 Eigenvalues --- 0.64656 0.67999 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.28160356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51684 0.48316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 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0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.206503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947512 6.664935 2 9 0 -2.011510 10.803125 2.889724 3 9 0 2.350447 9.529467 -0.057382 4 8 0 1.107031 8.410691 4.442225 5 7 0 1.134157 11.170716 5.057498 6 7 0 2.182708 10.901452 5.860905 7 7 0 2.701716 12.555636 4.412697 8 7 0 -0.483061 7.355945 6.490670 9 7 0 3.712673 4.224934 12.039352 10 6 0 3.095470 11.756070 5.439305 11 6 0 1.462194 12.153003 4.199055 12 6 0 -0.086755 10.392952 5.137918 13 6 0 -0.044991 9.172815 4.182699 14 6 0 -1.330238 8.307953 4.366117 15 6 0 -1.303559 7.079367 3.446970 16 6 0 -1.463244 7.860844 5.798750 17 6 0 -2.194692 7.255979 8.035835 18 6 0 -0.875996 7.013159 7.769676 19 6 0 2.938070 4.698241 11.320489 20 6 0 0.107476 6.424446 8.696822 21 6 0 -0.142985 6.372026 10.074302 22 6 0 0.779606 5.803817 10.938404 23 6 0 1.975761 5.285736 10.427666 24 6 0 2.242393 5.340204 9.055327 25 6 0 1.310168 5.907502 8.199277 26 6 0 0.061083 9.664468 2.744107 27 6 0 1.175301 9.353176 1.965820 28 6 0 1.265849 9.842492 0.671817 29 6 0 0.286645 10.641004 0.103421 30 6 0 -0.829849 10.957600 0.870875 31 6 0 -0.920229 10.467493 2.162844 32 1 0 4.075893 11.808854 5.890943 33 1 0 0.774537 12.537139 3.457945 34 1 0 0.973780 7.975269 5.303793 35 1 0 -2.195496 8.928237 4.118761 36 1 0 -2.751205 7.051489 8.938396 37 1 0 -1.057071 6.792597 10.479354 38 1 0 0.584406 5.766367 12.004040 39 1 0 3.171377 4.937431 8.667871 40 1 0 1.505803 5.947181 7.134012 41 1 0 1.965619 8.736376 2.373626 42 1 0 0.400010 11.002628 -0.911418 43 1 0 -1.629128 11.578404 0.483669 44 1 0 -0.935029 11.038170 4.903689 45 1 0 -0.171307 10.052929 6.171591 46 1 0 -0.415627 6.478939 3.655569 47 1 0 -2.191422 6.465180 3.611201 48 1 0 -1.283096 7.385996 2.398796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828266 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455267 3.837914 5.507727 2.827902 0.000000 6 N 5.987568 5.140919 6.077549 3.061638 1.348119 7 N 7.641784 5.254069 5.409500 4.441223 2.188838 8 N 2.555509 5.214021 7.458549 2.799466 4.384274 9 N 9.343828 12.639405 13.278731 9.056836 10.180320 10 C 7.260361 5.787029 5.977156 4.017415 2.082106 11 C 6.584028 3.950080 5.078306 3.766985 1.345147 12 C 4.072466 2.987858 5.803164 2.416293 1.449831 13 C 4.022175 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978212 5.882762 2.440620 3.840138 15 C 3.723286 3.831200 5.624521 2.928122 5.027464 16 C 1.734122 4.173732 7.184903 2.957838 4.272142 17 C 1.716959 6.252860 9.556527 5.014855 5.939436 18 C 2.539534 6.282290 8.832020 4.117939 5.355549 19 C 8.188716 11.525872 12.375055 8.027795 9.185428 20 C 3.984517 7.575310 9.555530 4.800612 6.068429 21 C 4.696666 8.645472 10.901269 6.118741 7.058813 22 C 6.071687 9.877482 11.715602 7.007378 7.969590 23 C 6.755367 10.156795 11.317503 6.807756 8.011242 24 C 6.293535 9.271130 10.030108 5.656646 7.155815 25 C 4.977567 7.949341 9.075970 4.519144 6.132143 26 C 5.240817 2.369259 3.620463 2.355752 2.961764 27 C 6.417434 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036242 4.584290 29 C 7.801848 3.615424 2.349607 4.946974 5.053884 30 C 6.868935 2.344342 3.607701 4.795080 4.629314 31 C 5.549073 1.353477 4.062834 3.679102 3.618570 32 H 8.065707 6.861142 6.599647 4.739244 3.123406 33 H 6.731935 3.330426 4.887444 4.255224 2.134246 34 H 4.165579 4.768276 5.749168 0.974498 3.208935 35 H 2.834422 2.249353 6.202197 3.358447 4.122685 36 H 2.452826 7.156001 10.634437 6.078566 6.864797 37 H 4.417731 8.637000 11.407210 6.614264 7.305199 38 H 6.771102 10.732123 12.757653 8.027866 8.818370 39 H 7.120634 9.729114 9.893975 5.846464 7.485913 40 H 4.918530 7.346133 8.078511 3.670643 5.633414 41 H 6.582502 4.511692 2.585901 2.263260 3.717594 42 H 8.834307 4.505986 2.589167 5.989951 6.016243 43 H 7.291828 2.556634 4.508647 5.761175 5.359278 44 H 4.094751 2.295672 6.138629 3.359553 2.079124 45 H 3.531282 3.836638 6.740428 2.705883 2.048142 46 H 4.207412 4.672467 5.544627 2.582437 5.136147 47 H 3.481092 4.401212 6.593704 3.918597 5.940818 48 H 4.619249 3.528225 4.881590 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480352 6.441861 0.000000 9 N 9.224418 11.339687 7.628583 0.000000 10 C 1.319565 1.359512 5.768220 10.032924 0.000000 11 C 2.201651 1.320671 5.661033 11.374937 2.088868 12 C 2.435518 3.602599 3.348195 10.005493 3.474979 13 C 3.281342 4.363573 2.969791 10.016415 4.256144 14 C 4.615346 5.856759 2.477449 10.048907 5.712104 15 C 5.708719 6.853056 3.164463 10.350816 6.722530 16 C 4.747855 6.427216 1.301705 8.885667 6.006984 17 C 6.097657 8.073928 2.308075 7.753215 7.414756 18 C 5.302631 7.401917 1.381215 6.860045 6.610474 19 C 8.298039 10.464803 6.488041 1.157927 9.188364 20 C 5.691449 7.916774 2.466481 5.385889 6.925730 21 C 6.608878 8.853425 3.731778 4.830892 7.807606 22 C 7.330455 9.584697 4.877065 3.508253 8.428086 23 C 7.241160 9.463525 5.082471 2.596092 8.246375 24 C 6.413686 8.592290 4.250738 3.508555 7.413952 25 C 5.582907 7.776393 2.869320 4.832105 6.708987 26 C 3.968104 4.256288 4.434198 11.372081 4.565785 27 C 4.310884 4.309629 5.216643 11.585041 4.639617 28 C 5.374818 4.839117 6.565109 12.913743 5.453278 29 C 6.067249 5.297947 7.223643 13.977484 6.132253 30 C 5.829155 5.250730 6.683882 13.809351 6.075873 31 C 4.846875 4.747701 5.348171 12.568959 5.340550 32 H 2.099626 2.152036 6.400948 9.769887 1.080737 33 H 3.229959 2.150793 6.133820 12.303086 3.150014 34 H 3.214721 4.975900 1.978542 8.181339 4.337556 35 H 5.108553 6.101402 3.321218 10.943641 6.142866 36 H 6.973999 8.972844 3.350900 7.706300 8.280116 37 H 6.979178 9.173082 4.068961 5.637104 8.202545 38 H 8.164666 10.402195 5.836393 3.487595 9.234594 39 H 6.665288 8.738658 4.893294 3.488200 7.544749 40 H 5.159826 7.246202 2.520731 5.647899 6.256378 41 H 4.110450 4.391628 4.985146 10.808865 4.448989 42 H 7.003757 6.004655 8.298736 14.987772 6.940091 43 H 6.625936 5.928613 7.431467 14.701775 6.849213 44 H 3.264236 3.971107 4.035042 10.905916 4.128824 45 H 2.521488 4.196607 2.733629 9.136818 3.756163 46 H 5.583321 6.871486 2.968415 9.613075 6.584651 47 H 6.623798 7.853589 3.464578 10.531418 7.699786 48 H 6.029630 6.830791 4.169460 11.308861 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827247 3.914047 2.551042 1.534591 0.000000 16 C 5.435057 2.956855 2.518796 1.506663 2.483360 17 C 7.216270 4.762554 4.810628 3.914175 4.677927 18 C 6.680903 4.355692 4.268617 3.669747 4.344304 19 C 10.414725 8.933279 8.936918 8.922542 9.254916 20 C 7.408208 5.334095 5.287163 4.936560 5.475480 21 C 8.397311 6.367017 6.524187 6.143351 6.765264 22 C 9.284230 7.446904 7.594055 7.342826 7.879606 23 C 9.285403 7.636692 7.628397 7.536962 7.918407 24 C 8.402757 6.804505 6.607839 6.599993 6.859455 25 C 7.418301 5.607369 5.350853 5.237082 5.548807 26 C 3.205120 2.506567 1.523982 2.531171 3.006495 27 C 3.592865 3.568771 2.536965 3.623761 3.675426 28 C 4.221187 4.698788 3.806975 4.768892 4.683822 29 C 4.521313 5.054416 4.348111 5.121330 5.137444 30 C 4.214170 4.367914 3.843128 4.414492 4.679889 31 C 3.558517 3.090518 2.553830 3.112255 3.643531 32 H 3.132467 4.460882 5.181552 6.618735 7.568326 33 H 1.081515 2.856864 3.537735 4.810495 5.840024 34 H 4.348846 2.645268 1.931027 2.509664 3.071922 35 H 4.876911 2.762401 2.165313 1.092981 2.159902 36 H 8.138767 5.719117 5.868584 4.950109 5.679103 37 H 8.632659 6.514216 6.807174 6.304172 7.042543 38 H 10.123113 8.306586 8.554146 8.274260 8.860690 39 H 8.657719 7.269023 6.957030 7.080257 7.202134 40 H 6.864991 5.126940 4.638958 4.612767 4.771650 41 H 3.906273 3.820706 2.739667 3.875079 3.819067 42 H 5.344954 6.099435 5.431046 6.173120 6.106527 43 H 4.867291 5.044427 4.688195 5.085134 5.397082 44 H 2.736063 1.091209 2.188959 2.810561 4.234379 45 H 3.312029 1.091442 2.178589 2.765465 4.188989 46 H 6.001383 4.198216 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455003 2.421152 25 C 4.155706 3.758876 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758811 10.319631 6.777515 27 C 4.886750 7.252598 6.585457 10.596490 7.417823 28 C 6.136800 8.537808 7.935504 11.943779 8.799180 29 C 6.574814 8.974332 8.560634 12.968003 9.573819 30 C 5.854489 8.179331 7.946962 12.750342 9.092498 31 C 4.506584 6.813964 6.585662 11.490570 7.752114 32 H 6.802743 8.040489 7.144895 9.018615 7.253491 33 H 5.688125 7.593685 7.199280 11.311445 8.078107 34 H 2.489410 4.245074 3.229227 7.127270 3.829906 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818110 2.734902 2.724663 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879611 4.636445 2.673579 3.405810 40 H 3.776278 4.027394 2.685767 4.597589 2.150692 41 H 4.924950 7.180556 6.337318 9.864002 6.984305 42 H 7.639953 10.041076 9.638747 13.993090 10.647235 43 H 6.488286 8.720003 8.631024 13.624706 9.850633 44 H 3.342984 5.069720 4.941465 9.816868 6.063095 45 H 2.571643 3.923318 3.505804 8.053077 4.429492 46 H 2.756881 4.791200 4.174112 8.553897 5.068613 47 H 2.695087 4.494749 4.395855 9.426923 5.581230 48 H 3.437677 5.711753 5.399175 10.229314 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086661 9.048556 7.955430 6.740467 27 C 8.739143 9.657215 9.422720 8.216066 7.123683 28 C 10.121051 11.043104 10.790949 9.565954 8.494043 29 C 10.854826 11.875953 11.752533 10.585842 9.433798 30 C 10.305453 11.423965 11.461839 10.391297 9.153614 31 C 8.942491 10.082151 10.175689 9.154102 7.887124 32 H 8.053479 8.508985 8.218483 7.430913 6.914015 33 H 9.089920 10.064538 10.129304 9.234780 8.168184 34 H 5.155125 6.041668 5.872957 4.756780 3.573884 35 H 6.798198 8.069744 8.394610 7.545762 6.169695 36 H 2.924853 4.245391 5.261180 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326871 9.130277 8.762110 7.500381 6.509252 42 H 11.934126 12.945656 12.796119 11.610057 10.478238 43 H 11.013412 12.183979 12.307558 11.286148 10.016447 44 H 7.009670 8.170447 8.489848 7.732976 6.498120 45 H 5.364793 6.456136 6.741677 6.029233 4.846736 46 H 6.425411 7.411077 7.280369 6.125289 4.893894 47 H 6.780594 7.934250 8.075933 7.110752 5.798498 48 H 7.825688 8.926530 8.915940 7.805366 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533504 5.463550 6.245175 7.015532 7.070503 33 H 3.044802 3.539021 3.907048 3.884096 3.429567 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021708 4.065965 36 H 7.287375 8.326585 9.605350 10.008493 9.167017 37 H 8.326581 9.166259 10.530223 11.147905 10.474815 38 H 10.060587 10.676152 12.062273 12.863727 12.365127 39 H 8.192056 8.270466 9.572227 10.686544 10.632280 40 H 5.930995 6.198407 7.549238 8.540933 8.353829 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969185 4.034990 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347478 3.694258 4.800377 5.516677 5.290038 47 H 4.007628 4.731028 5.656760 5.990229 5.435541 48 H 2.667863 3.178204 3.938775 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376457 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966309 4.925191 0.000000 35 H 2.796646 7.125230 4.720376 3.515218 0.000000 36 H 7.805745 8.861645 8.518131 5.285757 5.201910 37 H 9.093290 8.518430 9.254984 5.684145 6.805447 38 H 11.009707 9.277504 10.904826 7.065704 8.938842 39 H 9.467745 7.466319 9.520700 5.037351 8.088526 40 H 7.143624 6.519953 7.581277 2.783144 5.628326 41 H 3.371841 5.124929 4.127980 3.185735 4.516324 42 H 3.388286 7.773946 4.646109 6.937071 6.028470 43 H 2.134547 7.863777 3.942473 6.556776 4.534100 44 H 2.799665 5.165071 2.694383 3.631115 2.580059 45 H 4.099123 4.604426 3.798657 2.526059 3.094574 46 H 4.288521 7.319743 6.177162 2.624137 3.062930 47 H 4.442092 8.545836 6.759371 3.894065 2.514813 48 H 3.111747 7.776601 5.647117 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959721 2.479204 0.000000 41 H 8.257328 8.866665 10.172196 7.450057 5.536453 42 H 11.070704 12.230991 13.937772 11.671755 9.566048 43 H 9.655798 11.097068 13.091923 11.581387 9.260969 44 H 5.955752 7.009124 8.973046 8.261395 6.070434 45 H 4.829050 5.474592 7.277580 6.601005 4.538295 46 H 5.804395 6.861040 8.438293 6.353425 4.009268 47 H 5.388517 6.968894 8.867542 7.527518 5.133030 48 H 6.710708 8.105469 9.918239 8.070879 5.680706 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966495 4.506685 0.000000 45 H 4.552395 7.169195 6.066694 1.778074 0.000000 46 H 3.522745 6.479691 6.126833 4.755436 4.377610 47 H 4.896010 6.910719 6.020191 4.915413 4.848547 48 H 3.518282 5.183666 4.622093 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924962737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000013 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002971 -0.000001264 2 9 -0.000001005 -0.000001305 -0.000000267 3 9 0.000001031 0.000002890 0.000000901 4 8 0.000000418 0.000000860 0.000000244 5 7 -0.000002040 0.000000864 0.000000778 6 7 -0.000002000 0.000001389 0.000001271 7 7 -0.000003057 0.000002150 0.000001668 8 7 0.000000607 -0.000000859 -0.000000515 9 7 0.000001289 0.000001263 0.000000148 10 6 -0.000002555 0.000002179 0.000001686 11 6 -0.000002532 0.000001231 0.000001131 12 6 -0.000001443 -0.000000295 0.000000297 13 6 -0.000000073 -0.000000029 0.000000031 14 6 0.000000549 -0.000001073 -0.000000592 15 6 0.000001843 -0.000000894 -0.000000892 16 6 0.000000384 -0.000001501 -0.000000801 17 6 0.000000204 -0.000002683 -0.000001142 18 6 0.000000459 -0.000001533 -0.000000692 19 6 0.000001262 0.000000683 0.000000129 20 6 0.000000607 -0.000000932 -0.000000546 21 6 0.000000194 -0.000001430 -0.000000710 22 6 0.000000241 -0.000000826 -0.000000425 23 6 0.000000931 0.000000223 -0.000000207 24 6 0.000001381 0.000000750 -0.000000266 25 6 0.000001162 0.000000172 -0.000000267 26 6 -0.000000001 0.000000406 0.000000165 27 6 0.000000461 0.000001473 0.000000500 28 6 0.000000540 0.000001852 0.000000592 29 6 0.000000057 0.000001194 0.000000489 30 6 -0.000000437 0.000000103 0.000000180 31 6 -0.000000419 -0.000000276 -0.000000020 32 1 -0.000002804 0.000002932 0.000002009 33 1 -0.000002537 0.000000786 0.000001126 34 1 0.000000508 0.000000563 0.000000069 35 1 0.000000120 -0.000001760 -0.000000745 36 1 0.000000031 -0.000003309 -0.000001372 37 1 -0.000000263 -0.000002275 -0.000000858 38 1 0.000000054 -0.000001287 -0.000000525 39 1 0.000001862 0.000001556 0.000000136 40 1 0.000001534 0.000000559 -0.000000177 41 1 0.000000860 0.000002021 0.000000596 42 1 0.000000128 0.000001510 0.000000588 43 1 -0.000000805 -0.000000453 0.000000041 44 1 -0.000001828 -0.000000910 0.000000163 45 1 -0.000001487 -0.000000569 0.000000183 46 1 0.000002258 -0.000000194 -0.000000722 47 1 0.000002293 -0.000001629 -0.000001318 48 1 0.000001948 -0.000000618 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 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 0.000000192 RMS 0.000000030 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 107 171 DE= -4.32D-11 DEPred=-3.21D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00142 0.00238 0.00427 0.00520 0.00612 Eigenvalues --- 0.00728 0.00978 0.01194 0.01438 0.01603 Eigenvalues --- 0.01730 0.01816 0.01884 0.02043 0.02099 Eigenvalues --- 0.02150 0.02153 0.02174 0.02187 0.02202 Eigenvalues --- 0.02204 0.02212 0.02233 0.02234 0.02249 Eigenvalues --- 0.02260 0.02271 0.02278 0.02347 0.02425 Eigenvalues --- 0.02499 0.02853 0.03109 0.03703 0.04514 Eigenvalues --- 0.04665 0.04904 0.05151 0.05423 0.05569 Eigenvalues --- 0.05672 0.05859 0.06533 0.06861 0.07087 Eigenvalues --- 0.07727 0.08605 0.08821 0.09547 0.12849 Eigenvalues --- 0.14353 0.14626 0.15617 0.15922 0.15979 Eigenvalues --- 0.15988 0.15998 0.16001 0.16004 0.16011 Eigenvalues --- 0.16019 0.16052 0.16234 0.17010 0.17843 Eigenvalues --- 0.19205 0.20136 0.21674 0.21965 0.22111 Eigenvalues --- 0.22895 0.22907 0.23051 0.23440 0.23929 Eigenvalues --- 0.24360 0.24567 0.24680 0.24893 0.25016 Eigenvalues --- 0.25069 0.25351 0.25621 0.25806 0.27630 Eigenvalues --- 0.27736 0.29415 0.30474 0.30789 0.31315 Eigenvalues --- 0.33475 0.34046 0.34218 0.34567 0.34603 Eigenvalues --- 0.34690 0.34736 0.35009 0.35385 0.35484 Eigenvalues --- 0.35502 0.35523 0.35552 0.35591 0.35665 Eigenvalues --- 0.35846 0.35975 0.36160 0.36643 0.37629 Eigenvalues --- 0.38965 0.40217 0.40445 0.42549 0.42701 Eigenvalues --- 0.43531 0.43682 0.45676 0.45866 0.45906 Eigenvalues --- 0.46965 0.47042 0.47285 0.47622 0.48079 Eigenvalues --- 0.48577 0.49953 0.50049 0.52443 0.52703 Eigenvalues --- 0.53672 0.53915 0.55631 0.56333 0.60114 Eigenvalues --- 0.64656 0.67990 1.30094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.23829594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42377079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 -0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23695 0.00000 0.00000 -0.00001 -0.00001 1.23694 D6 -0.88286 -0.00000 0.00000 -0.00001 -0.00001 -0.88287 D7 -2.98104 -0.00000 0.00000 -0.00001 -0.00001 -2.98105 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.535963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947465 6.664916 2 9 0 -2.011506 10.803139 2.889738 3 9 0 2.350434 9.529471 -0.057389 4 8 0 1.107023 8.410675 4.442214 5 7 0 1.134171 11.170693 5.057505 6 7 0 2.182717 10.901418 5.860915 7 7 0 2.701745 12.555599 4.412711 8 7 0 -0.483065 7.355947 6.490667 9 7 0 3.712695 4.225004 12.039368 10 6 0 3.095488 11.756028 5.439319 11 6 0 1.462219 12.152979 4.199065 12 6 0 -0.086749 10.392941 5.137922 13 6 0 -0.044995 9.172809 4.182696 14 6 0 -1.330247 8.307954 4.366113 15 6 0 -1.303579 7.079374 3.446956 16 6 0 -1.463252 7.860834 5.798743 17 6 0 -2.194706 7.255936 8.035817 18 6 0 -0.876003 7.013144 7.769667 19 6 0 2.938086 4.698295 11.320500 20 6 0 0.107474 6.424447 8.696818 21 6 0 -0.142991 6.372027 10.074297 22 6 0 0.779605 5.803835 10.938404 23 6 0 1.975770 5.285771 10.427672 24 6 0 2.242406 5.340238 9.055333 25 6 0 1.310175 5.907519 8.199279 26 6 0 0.061079 9.664469 2.744107 27 6 0 1.175292 9.353175 1.965815 28 6 0 1.265840 9.842499 0.671815 29 6 0 0.286641 10.641022 0.103427 30 6 0 -0.829849 10.957621 0.870886 31 6 0 -0.920230 10.467504 2.162852 32 1 0 4.075911 11.808802 5.890959 33 1 0 0.774568 12.537122 3.457954 34 1 0 0.973775 7.975257 5.303785 35 1 0 -2.195502 8.928244 4.118764 36 1 0 -2.751222 7.051428 8.938372 37 1 0 -1.057084 6.792586 10.479344 38 1 0 0.584402 5.766387 12.004040 39 1 0 3.171397 4.937478 8.667882 40 1 0 1.505814 5.947198 7.134014 41 1 0 1.965607 8.736366 2.373614 42 1 0 0.400005 11.002653 -0.911409 43 1 0 -1.629125 11.578434 0.483686 44 1 0 -0.935016 11.038167 4.903696 45 1 0 -0.171303 10.052913 6.171594 46 1 0 -0.415650 6.478939 3.655546 47 1 0 -2.191445 6.465191 3.611186 48 1 0 -1.283119 7.386011 2.398784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660529 4.226025 4.800438 0.000000 5 N 5.455297 3.837916 5.507726 2.827900 0.000000 6 N 5.987593 5.140921 6.077556 3.061639 1.348119 7 N 7.641815 5.254075 5.409497 4.441217 2.188838 8 N 2.555509 5.214016 7.458550 2.799462 4.384255 9 N 9.343829 12.639386 13.278729 9.056827 10.180265 10 C 7.260388 5.787034 5.977162 4.017412 2.082106 11 C 6.584061 3.950085 5.078299 3.766978 1.345147 12 C 4.072496 2.987857 5.803163 2.416294 1.449831 13 C 4.022186 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882762 2.440620 3.840137 15 C 3.723268 3.831199 5.624520 2.928123 5.027464 16 C 1.734123 4.173734 7.184903 2.957838 4.272143 17 C 1.716959 6.252867 9.556529 5.014860 5.939452 18 C 2.539534 6.282288 8.832021 4.117939 5.355542 19 C 8.188716 11.525855 12.375054 8.027788 9.185377 20 C 3.984517 7.575302 9.555531 4.800609 6.068407 21 C 4.696665 8.645461 10.901270 6.118740 7.058792 22 C 6.071687 9.877468 11.715602 7.007375 7.969558 23 C 6.755367 10.156780 11.317502 6.807749 8.011198 24 C 6.293535 9.271118 10.030107 5.656637 7.155768 25 C 4.977567 7.949333 9.075971 4.519137 6.132106 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650570 3.586588 28 C 7.575750 4.072224 1.343901 4.036242 4.584290 29 C 7.801855 3.615424 2.349607 4.946974 5.053885 30 C 6.868945 2.344342 3.607701 4.795079 4.629315 31 C 5.549084 1.353477 4.062834 3.679102 3.618571 32 H 8.065732 6.861147 6.599656 4.739243 3.123405 33 H 6.731970 3.330432 4.887428 4.255215 2.134246 34 H 4.165587 4.768275 5.749170 0.974499 3.208924 35 H 2.834424 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156011 10.634440 6.078572 6.864820 37 H 4.417731 8.636989 11.407211 6.614266 7.305187 38 H 6.771102 10.732107 12.757654 8.027864 8.818339 39 H 7.120635 9.729101 9.893974 5.846452 7.485859 40 H 4.918531 7.346128 8.078511 3.670632 5.633375 41 H 6.582505 4.511691 2.585901 2.263260 3.717594 42 H 8.834313 4.505986 2.589167 5.989950 6.016243 43 H 7.291839 2.556634 4.508647 5.761175 5.359279 44 H 4.094788 2.295670 6.138625 3.359554 2.079124 45 H 3.531314 3.836635 6.740428 2.705885 2.048142 46 H 4.207394 4.672465 5.544624 2.582437 5.136146 47 H 3.481062 4.401211 6.593703 3.918598 5.940818 48 H 4.619232 3.528222 4.881590 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480329 6.441840 0.000000 9 N 9.224349 11.339609 7.628584 0.000000 10 C 1.319565 1.359512 5.768197 10.032842 0.000000 11 C 2.201651 1.320671 5.661015 11.374875 2.088868 12 C 2.435517 3.602599 3.348181 10.005457 3.474979 13 C 3.281343 4.363572 2.969785 10.016401 4.256144 14 C 4.615345 5.856759 2.477451 10.048909 5.712103 15 C 5.708720 6.853054 3.164476 10.350844 6.722529 16 C 4.747853 6.427216 1.301705 8.885667 6.006983 17 C 6.097670 8.073944 2.308074 7.753216 7.414769 18 C 5.302620 7.401908 1.381215 6.860045 6.610462 19 C 8.297975 10.464733 6.488041 1.157927 9.188289 20 C 5.691419 7.916745 2.466481 5.385890 6.925698 21 C 6.608850 8.853398 3.731776 4.830893 7.807576 22 C 7.330414 9.584655 4.877064 3.508253 8.428039 23 C 7.241104 9.463467 5.082471 2.596093 8.246312 24 C 6.413626 8.592228 4.250740 3.508555 7.413884 25 C 5.582858 7.776345 2.869322 4.832105 6.708933 26 C 3.968109 4.256288 4.434194 11.372069 4.565789 27 C 4.310890 4.309627 5.216642 11.585034 4.639622 28 C 5.374824 4.839116 6.565108 12.913737 5.453284 29 C 6.067255 5.297948 7.223642 13.977475 6.132260 30 C 5.829160 5.250734 6.683880 13.809338 6.075879 31 C 4.846879 4.747705 5.348167 12.568945 5.340555 32 H 2.099626 2.152036 6.400924 9.769792 1.080737 33 H 3.229959 2.150793 6.133805 12.303030 3.150014 34 H 3.214709 4.975885 1.978539 8.181330 4.337541 35 H 5.108552 6.101404 3.321216 10.943638 6.142866 36 H 6.974018 8.972868 3.350899 7.706301 8.280136 37 H 6.979162 9.173067 4.068958 5.637104 8.202528 38 H 8.164627 10.402155 5.836392 3.487595 9.234550 39 H 6.665218 8.738583 4.893296 3.488201 7.544667 40 H 5.159775 7.246152 2.520736 5.647900 6.256322 41 H 4.110456 4.391623 4.985145 10.808862 4.448993 42 H 7.003762 6.004656 8.298735 14.987764 6.940098 43 H 6.625940 5.928618 7.431464 14.701759 6.849219 44 H 3.264235 3.971108 4.035032 10.905880 4.128824 45 H 2.521486 4.196607 2.733611 9.136780 3.756162 46 H 5.583322 6.871481 2.968433 9.613111 6.584649 47 H 6.623797 7.853587 3.464595 10.531456 7.699786 48 H 6.029632 6.830790 4.169472 11.308889 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435058 2.956858 2.518797 1.506663 2.483360 17 C 7.216287 4.762571 4.810635 3.914175 4.677919 18 C 6.680897 4.355689 4.268616 3.669748 4.344311 19 C 10.414669 8.933246 8.936906 8.922544 9.254942 20 C 7.408184 5.334080 5.287157 4.936562 5.475495 21 C 8.397289 6.367002 6.524182 6.143350 6.765276 22 C 9.284195 7.446882 7.594046 7.342826 7.879622 23 C 9.285355 7.636663 7.628386 7.536964 7.918430 24 C 8.402706 6.804475 6.607828 6.599997 6.859482 25 C 7.418261 5.607344 5.350845 5.237086 5.548831 26 C 3.205118 2.506566 1.523982 2.531170 3.006494 27 C 3.592859 3.568771 2.536965 3.623760 3.675425 28 C 4.221182 4.698786 3.806975 4.768892 4.683821 29 C 4.521310 5.054414 4.348111 5.121330 5.137443 30 C 4.214170 4.367912 3.843128 4.414492 4.679888 31 C 3.558518 3.090517 2.553829 3.112255 3.643530 32 H 3.132467 4.460882 5.181553 6.618734 7.568326 33 H 1.081515 2.856864 3.537731 4.810495 5.840020 34 H 4.348832 2.645263 1.931026 2.509667 3.071931 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138792 5.719138 5.868592 4.950109 5.679093 37 H 8.632648 6.514207 6.807170 6.304169 7.042548 38 H 10.123080 8.306564 8.554137 8.274259 8.860705 39 H 8.657659 7.268989 6.957017 7.080262 7.202165 40 H 6.864951 5.126916 4.638949 4.612774 4.771678 41 H 3.906266 3.820707 2.739667 3.875079 3.819065 42 H 5.344951 6.099434 5.431046 6.173121 6.106527 43 H 4.867294 5.044425 4.688195 5.085135 5.397081 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312029 1.091442 2.178590 2.765465 4.188990 46 H 6.001378 4.198217 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758810 10.319621 6.777511 27 C 4.886750 7.252601 6.585457 10.596485 7.417822 28 C 6.136801 8.537811 7.935505 11.943774 8.799179 29 C 6.574815 8.974336 8.560635 12.967995 9.573817 30 C 5.854490 8.179336 7.946962 12.750330 9.092494 31 C 4.506585 6.813970 6.585662 11.490557 7.752109 32 H 6.802741 8.040500 7.144881 9.018529 7.253455 33 H 5.688128 7.593705 7.199277 11.311395 8.078088 34 H 2.489413 4.245079 3.229228 7.127262 3.829904 35 H 2.120821 4.259098 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209928 6.601515 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776282 4.027393 2.685767 4.597589 2.150692 41 H 4.924950 7.180558 6.337320 9.864000 6.984306 42 H 7.639954 10.041080 9.638748 13.993084 10.647233 43 H 6.488288 8.720009 8.631024 13.624693 9.850628 44 H 3.342991 5.069741 4.941465 9.816836 6.063083 45 H 2.571646 3.923337 3.505800 8.053041 4.429474 46 H 2.756881 4.791194 4.174121 8.553932 5.068633 47 H 2.695086 4.494736 4.395862 9.426958 5.581249 48 H 3.437677 5.711747 5.399181 10.229340 6.521010 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086654 9.048547 7.955422 6.740461 27 C 8.739142 9.657212 9.422715 8.216061 7.123680 28 C 10.121050 11.043101 10.790946 9.565950 8.494042 29 C 10.854822 11.875947 11.752527 10.585837 9.433795 30 C 10.305446 11.423956 11.461829 10.391290 9.153610 31 C 8.942483 10.082141 10.175678 9.154093 7.887118 32 H 8.053445 8.508934 8.218411 7.430836 6.913955 33 H 9.089902 10.064507 10.129262 9.234735 8.168150 34 H 5.155124 6.041665 5.872951 4.756771 3.573877 35 H 6.798192 8.069739 8.394607 7.545762 6.169696 36 H 2.924856 4.245393 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326872 9.130277 8.762109 7.500378 6.509250 42 H 11.934123 12.945651 12.796114 11.610053 10.478236 43 H 11.013404 12.183968 12.307547 11.286140 10.016442 44 H 7.009656 8.170426 8.489820 7.732949 6.498100 45 H 5.364776 6.456112 6.741645 6.029200 4.846708 46 H 6.425429 7.411101 7.280400 6.125324 4.893924 47 H 6.780609 7.934271 8.075964 7.110787 5.798529 48 H 7.825698 8.926546 8.915963 7.805392 6.523561 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463557 6.245183 7.015540 7.070511 33 H 3.044796 3.539008 3.907034 3.884085 3.429563 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969729 5.021710 4.065967 36 H 7.287382 8.326590 9.605354 10.008499 9.167024 37 H 8.326578 9.166259 10.530222 11.147902 10.474808 38 H 10.060580 10.676149 12.062270 12.863721 12.365117 39 H 8.192047 8.270460 9.572223 10.686539 10.632273 40 H 5.930991 6.198404 7.549237 8.540932 8.353827 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969180 4.034985 45 H 3.457247 4.471188 5.688340 6.113774 5.417534 46 H 3.347476 3.694255 4.800374 5.516675 5.290036 47 H 4.007627 4.731027 5.656759 5.990229 5.435541 48 H 2.667862 3.178204 3.938775 4.281111 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966295 4.925179 0.000000 35 H 2.796647 7.125230 4.720380 3.515220 0.000000 36 H 7.805753 8.861663 8.518158 5.285763 5.201911 37 H 9.093283 8.518412 9.254975 5.684146 6.805439 38 H 11.009696 9.277454 10.904797 7.065701 8.938835 39 H 9.467735 7.466226 9.520647 5.037340 8.088528 40 H 7.143621 6.519891 7.581242 2.783133 5.628331 41 H 3.371841 5.124935 4.127967 3.185736 4.516325 42 H 3.388286 7.773955 4.646098 6.937072 6.028472 43 H 2.134547 7.863784 3.942473 6.556776 4.534102 44 H 2.799661 5.165071 2.694386 3.631112 2.580061 45 H 4.099120 4.604425 3.798658 2.526054 3.094571 46 H 4.288519 7.319742 6.177155 2.624149 3.062930 47 H 4.442091 8.545835 6.759369 3.894074 2.514813 48 H 3.111745 7.776604 5.647111 3.725562 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866668 10.172197 7.450052 5.536450 42 H 11.070709 12.230987 13.937765 11.671751 9.566048 43 H 9.655806 11.097060 13.091911 11.581379 9.260967 44 H 5.955779 7.009116 8.973025 8.261364 6.070415 45 H 4.829075 5.474583 7.277556 6.600968 4.538268 46 H 5.804385 6.861052 8.438316 6.353464 4.009303 47 H 5.388500 6.968900 8.867562 7.527559 5.133065 48 H 6.710698 8.105473 9.918253 8.070911 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966489 4.506679 0.000000 45 H 4.552398 7.169193 6.066691 1.778074 0.000000 46 H 3.522742 6.479689 6.126831 4.755437 4.377613 47 H 4.896009 6.910720 6.020192 4.915415 4.848548 48 H 3.518283 5.183666 4.622091 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930319685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000038 -0.000011 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 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000173 -0.000002935 -0.000001182 2 9 -0.000001113 -0.000001277 -0.000000255 3 9 0.000000933 0.000002924 0.000000987 4 8 0.000000377 0.000000944 0.000000270 5 7 -0.000002369 0.000000716 0.000000795 6 7 -0.000001912 0.000001421 0.000001366 7 7 -0.000003174 0.000002136 0.000001800 8 7 0.000000711 -0.000000943 -0.000000751 9 7 0.000001236 0.000001199 0.000000138 10 6 -0.000002490 0.000002269 0.000001487 11 6 -0.000002210 0.000001309 0.000001106 12 6 -0.000001341 -0.000000271 0.000000253 13 6 -0.000000015 -0.000000167 0.000000154 14 6 0.000000584 -0.000001063 -0.000000550 15 6 0.000001805 -0.000000956 -0.000000922 16 6 0.000000245 -0.000001506 -0.000000742 17 6 0.000000076 -0.000002565 -0.000001105 18 6 0.000000325 -0.000001485 -0.000000731 19 6 0.000001160 0.000000827 -0.000000056 20 6 0.000000599 -0.000000906 -0.000000508 21 6 0.000000223 -0.000001446 -0.000000493 22 6 0.000000369 -0.000000894 -0.000000514 23 6 0.000000910 0.000000200 -0.000000128 24 6 0.000001343 0.000000750 -0.000000129 25 6 0.000001406 0.000000067 -0.000000300 26 6 0.000000071 0.000000383 0.000000162 27 6 0.000000472 0.000001486 0.000000505 28 6 0.000000644 0.000001852 0.000000430 29 6 0.000000054 0.000001166 0.000000539 30 6 -0.000000457 0.000000103 0.000000118 31 6 -0.000000391 -0.000000270 -0.000000105 32 1 -0.000002827 0.000002920 0.000002038 33 1 -0.000002584 0.000000805 0.000001116 34 1 0.000000515 0.000000572 0.000000037 35 1 0.000000131 -0.000001791 -0.000000744 36 1 0.000000049 -0.000003309 -0.000001356 37 1 -0.000000289 -0.000002253 -0.000000867 38 1 0.000000030 -0.000001298 -0.000000566 39 1 0.000001844 0.000001561 0.000000129 40 1 0.000001527 0.000000582 -0.000000219 41 1 0.000000865 0.000002039 0.000000628 42 1 0.000000134 0.000001496 0.000000589 43 1 -0.000000832 -0.000000468 0.000000047 44 1 -0.000001830 -0.000000924 0.000000187 45 1 -0.000001510 -0.000000580 0.000000184 46 1 0.000002257 -0.000000178 -0.000000717 47 1 0.000002316 -0.000001619 -0.000001320 48 1 0.000001957 -0.000000625 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000058 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 107 172 DE= 2.32D-11 DEPred=-5.54D-12 R=-4.19D+00 Trust test=-4.19D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00095 0.00237 0.00429 0.00553 0.00633 Eigenvalues --- 0.00728 0.00983 0.01194 0.01422 0.01623 Eigenvalues --- 0.01742 0.01821 0.01903 0.02066 0.02100 Eigenvalues --- 0.02150 0.02154 0.02180 0.02186 0.02201 Eigenvalues --- 0.02204 0.02212 0.02233 0.02235 0.02252 Eigenvalues --- 0.02262 0.02271 0.02278 0.02345 0.02423 Eigenvalues --- 0.02499 0.02952 0.03149 0.03731 0.04514 Eigenvalues --- 0.04710 0.04894 0.05169 0.05442 0.05569 Eigenvalues --- 0.05672 0.05853 0.06548 0.06901 0.07098 Eigenvalues --- 0.07738 0.08644 0.08821 0.09575 0.12852 Eigenvalues --- 0.14340 0.14776 0.15614 0.15933 0.15979 Eigenvalues --- 0.15988 0.15998 0.16001 0.16004 0.16011 Eigenvalues --- 0.16021 0.16051 0.16232 0.17175 0.17843 Eigenvalues --- 0.19157 0.20117 0.21755 0.21968 0.22134 Eigenvalues --- 0.22897 0.22907 0.23072 0.23385 0.23926 Eigenvalues --- 0.24351 0.24567 0.24691 0.24898 0.25022 Eigenvalues --- 0.25073 0.25348 0.25623 0.25809 0.27715 Eigenvalues --- 0.27741 0.29417 0.30476 0.30892 0.31327 Eigenvalues --- 0.33469 0.34047 0.34246 0.34568 0.34605 Eigenvalues --- 0.34711 0.34759 0.35010 0.35389 0.35484 Eigenvalues --- 0.35503 0.35523 0.35552 0.35591 0.35667 Eigenvalues --- 0.35846 0.35977 0.36160 0.36664 0.37627 Eigenvalues --- 0.38968 0.40217 0.40467 0.42553 0.42705 Eigenvalues --- 0.43522 0.43682 0.45687 0.45868 0.45934 Eigenvalues --- 0.46953 0.47038 0.47281 0.47625 0.48082 Eigenvalues --- 0.48583 0.49993 0.50055 0.52437 0.52764 Eigenvalues --- 0.53674 0.53940 0.55437 0.56336 0.60116 Eigenvalues --- 0.64659 0.67992 1.30114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.04028484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28168 0.71832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.700004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947498 6.664930 2 9 0 -2.011509 10.803129 2.889727 3 9 0 2.350445 9.529468 -0.057382 4 8 0 1.107029 8.410688 4.442224 5 7 0 1.134159 11.170712 5.057500 6 7 0 2.182709 10.901445 5.860908 7 7 0 2.701721 12.555627 4.412699 8 7 0 -0.483062 7.355945 6.490669 9 7 0 3.712679 4.224951 12.039355 10 6 0 3.095474 11.756061 5.439308 11 6 0 1.462198 12.152998 4.199057 12 6 0 -0.086755 10.392950 5.137920 13 6 0 -0.044992 9.172814 4.182699 14 6 0 -1.330240 8.307954 4.366116 15 6 0 -1.303563 7.079368 3.446966 16 6 0 -1.463247 7.860841 5.798748 17 6 0 -2.194696 7.255966 8.035830 18 6 0 -0.875998 7.013154 7.769673 19 6 0 2.938074 4.698255 11.320491 20 6 0 0.107475 6.424445 8.696820 21 6 0 -0.142984 6.372030 10.074301 22 6 0 0.779608 5.803826 10.938405 23 6 0 1.975764 5.285744 10.427667 24 6 0 2.242394 5.340207 9.055327 25 6 0 1.310167 5.907500 8.199277 26 6 0 0.061083 9.664469 2.744108 27 6 0 1.175299 9.353176 1.965820 28 6 0 1.265847 9.842494 0.671818 29 6 0 0.286645 10.641009 0.103423 30 6 0 -0.829848 10.957605 0.870878 31 6 0 -0.920229 10.467496 2.162846 32 1 0 4.075897 11.808842 5.890946 33 1 0 0.774543 12.537135 3.457948 34 1 0 0.973779 7.975267 5.303792 35 1 0 -2.195497 8.928238 4.118762 36 1 0 -2.751210 7.051470 8.938389 37 1 0 -1.057070 6.792603 10.479352 38 1 0 0.584409 5.766381 12.004041 39 1 0 3.171377 4.937434 8.667872 40 1 0 1.505802 5.947176 7.134011 41 1 0 1.965616 8.736375 2.373625 42 1 0 0.400010 11.002634 -0.911415 43 1 0 -1.629126 11.578411 0.483673 44 1 0 -0.935027 11.038169 4.903692 45 1 0 -0.171307 10.052926 6.171593 46 1 0 -0.415631 6.478940 3.655563 47 1 0 -2.191426 6.465182 3.611197 48 1 0 -1.283101 7.386000 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828271 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660524 4.226026 4.800438 0.000000 5 N 5.455275 3.837914 5.507727 2.827902 0.000000 6 N 5.987576 5.140919 6.077550 3.061638 1.348119 7 N 7.641793 5.254068 5.409497 4.441220 2.188838 8 N 2.555509 5.214020 7.458549 2.799465 4.384270 9 N 9.343828 12.639400 13.278729 9.056833 10.180307 10 C 7.260370 5.787030 5.977155 4.017413 2.082106 11 C 6.584037 3.950080 5.078303 3.766982 1.345147 12 C 4.072475 2.987858 5.803164 2.416293 1.449831 13 C 4.022178 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723281 3.831200 5.624520 2.928123 5.027464 16 C 1.734123 4.173733 7.184902 2.957838 4.272143 17 C 1.716959 6.252863 9.556527 5.014856 5.939441 18 C 2.539534 6.282290 8.832019 4.117939 5.355548 19 C 8.188716 11.525868 12.375053 8.027793 9.185416 20 C 3.984517 7.575308 9.555530 4.800611 6.068424 21 C 4.696666 8.645468 10.901267 6.118738 7.058805 22 C 6.071687 9.877478 11.715599 7.007375 7.969580 23 C 6.755366 10.156791 11.317501 6.807753 8.011231 24 C 6.293535 9.271128 10.030107 5.656645 7.155808 25 C 4.977567 7.949341 9.075971 4.519144 6.132139 26 C 5.240820 2.369259 3.620463 2.355752 2.961764 27 C 6.417435 3.621010 2.346358 2.650570 3.586588 28 C 7.575747 4.072224 1.343901 4.036242 4.584290 29 C 7.801850 3.615423 2.349607 4.946974 5.053884 30 C 6.868938 2.344342 3.607701 4.795079 4.629314 31 C 5.549077 1.353477 4.062833 3.679102 3.618570 32 H 8.065715 6.861143 6.599646 4.739243 3.123406 33 H 6.731944 3.330426 4.887440 4.255221 2.134246 34 H 4.165581 4.768276 5.749168 0.974498 3.208933 35 H 2.834423 2.249354 6.202197 3.358447 4.122685 36 H 2.452827 7.156005 10.634437 6.078567 6.864804 37 H 4.417731 8.636995 11.407206 6.614261 7.305190 38 H 6.771102 10.732117 12.757650 8.027862 8.818358 39 H 7.120634 9.729113 9.893976 5.846464 7.485906 40 H 4.918530 7.346135 8.078513 3.670645 5.633412 41 H 6.582503 4.511692 2.585901 2.263260 3.717594 42 H 8.834309 4.505986 2.589167 5.989950 6.016243 43 H 7.291832 2.556634 4.508647 5.761175 5.359278 44 H 4.094761 2.295672 6.138629 3.359553 2.079124 45 H 3.531291 3.836638 6.740428 2.705883 2.048143 46 H 4.207408 4.672467 5.544625 2.582437 5.136147 47 H 3.481084 4.401212 6.593703 3.918598 5.940818 48 H 4.619245 3.528224 4.881589 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480347 6.441856 0.000000 9 N 9.224402 11.339669 7.628583 0.000000 10 C 1.319565 1.359512 5.768214 10.032905 0.000000 11 C 2.201651 1.320671 5.661028 11.374922 2.088868 12 C 2.435518 3.602599 3.348192 10.005484 3.474979 13 C 3.281342 4.363572 2.969789 10.016411 4.256143 14 C 4.615346 5.856758 2.477449 10.048907 5.712103 15 C 5.708720 6.853054 3.164466 10.350823 6.722529 16 C 4.747856 6.427216 1.301705 8.885667 6.006984 17 C 6.097663 8.073933 2.308075 7.753215 7.414761 18 C 5.302630 7.401916 1.381215 6.860045 6.610473 19 C 8.298024 10.464787 6.488041 1.157927 9.188347 20 C 5.691443 7.916767 2.466481 5.385890 6.925724 21 C 6.608868 8.853416 3.731777 4.830893 7.807596 22 C 7.330442 9.584684 4.877065 3.508253 8.428072 23 C 7.241147 9.463512 5.082470 2.596093 8.246361 24 C 6.413676 8.592280 4.250739 3.508555 7.413941 25 C 5.582901 7.776387 2.869321 4.832105 6.708979 26 C 3.968105 4.256286 4.434197 11.372077 4.565784 27 C 4.310884 4.309626 5.216642 11.585038 4.639617 28 C 5.374819 4.839114 6.565108 12.913740 5.453277 29 C 6.067250 5.297945 7.223642 13.977481 6.132253 30 C 5.829156 5.250729 6.683881 13.809347 6.075873 31 C 4.846875 4.747700 5.348170 12.568955 5.340549 32 H 2.099626 2.152036 6.400943 9.769865 1.080737 33 H 3.229959 2.150793 6.133816 12.303073 3.150014 34 H 3.214718 4.975896 1.978541 8.181336 4.337552 35 H 5.108553 6.101402 3.321217 10.943640 6.142865 36 H 6.974006 8.972852 3.350899 7.706300 8.280124 37 H 6.979168 9.173072 4.068959 5.637104 8.202535 38 H 8.164651 10.402180 5.836392 3.487595 9.234578 39 H 6.665279 8.738647 4.893295 3.488200 7.544737 40 H 5.159824 7.246199 2.520734 5.647899 6.256374 41 H 4.110451 4.391625 4.985145 10.808863 4.448988 42 H 7.003757 6.004653 8.298736 14.987769 6.940090 43 H 6.625936 5.928612 7.431466 14.701770 6.849213 44 H 3.264236 3.971107 4.035039 10.905906 4.128824 45 H 2.521488 4.196608 2.733625 9.136808 3.756164 46 H 5.583321 6.871483 2.968419 9.613084 6.584649 47 H 6.623798 7.853587 3.464582 10.531427 7.699786 48 H 6.029630 6.830789 4.169462 11.308868 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435057 2.956856 2.518796 1.506663 2.483360 17 C 7.216275 4.762559 4.810630 3.914175 4.677924 18 C 6.680902 4.355691 4.268616 3.669747 4.344306 19 C 10.414712 8.933271 8.936915 8.922542 9.254922 20 C 7.408203 5.334091 5.287161 4.936560 5.475484 21 C 8.397303 6.367010 6.524184 6.143350 6.765267 22 C 9.284219 7.446896 7.594051 7.342825 7.879610 23 C 9.285392 7.636685 7.628394 7.536962 7.918412 24 C 8.402748 6.804500 6.607837 6.599994 6.859461 25 C 7.418295 5.607366 5.350853 5.237083 5.548812 26 C 3.205118 2.506567 1.523982 2.531170 3.006495 27 C 3.592862 3.568771 2.536965 3.623760 3.675425 28 C 4.221185 4.698788 3.806975 4.768891 4.683821 29 C 4.521311 5.054416 4.348111 5.121330 5.137443 30 C 4.214169 4.367914 3.843129 4.414492 4.679889 31 C 3.558515 3.090518 2.553830 3.112255 3.643531 32 H 3.132467 4.460882 5.181551 6.618734 7.568325 33 H 1.081515 2.856864 3.537733 4.810494 5.840022 34 H 4.348842 2.645267 1.931026 2.509665 3.071924 35 H 4.876911 2.762401 2.165313 1.092981 2.159902 36 H 8.138775 5.719123 5.868586 4.950109 5.679100 37 H 8.632650 6.514208 6.807169 6.304170 7.042545 38 H 10.123100 8.306577 8.554141 8.274259 8.860694 39 H 8.657711 7.269019 6.957029 7.080259 7.202140 40 H 6.864989 5.126940 4.638959 4.612770 4.771654 41 H 3.906270 3.820706 2.739666 3.875079 3.819066 42 H 5.344951 6.099435 5.431046 6.173120 6.106526 43 H 4.867290 5.044427 4.688195 5.085135 5.397081 44 H 2.736063 1.091209 2.188959 2.810562 4.234379 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001380 4.198216 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722141 1.400446 26 C 3.861020 6.236325 5.758810 10.319628 6.777514 27 C 4.886750 7.252599 6.585456 10.596488 7.417822 28 C 6.136800 8.537808 7.935504 11.943776 8.799179 29 C 6.574814 8.974333 8.560634 12.968000 9.573818 30 C 5.854489 8.179333 7.946962 12.750338 9.092496 31 C 4.506584 6.813966 6.585662 11.490566 7.752113 32 H 6.802744 8.040494 7.144893 9.018595 7.253484 33 H 5.688125 7.593691 7.199279 11.311433 8.078103 34 H 2.489411 4.245075 3.229227 7.127267 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879610 4.636445 2.673580 3.405810 40 H 3.776280 4.027393 2.685767 4.597589 2.150692 41 H 4.924950 7.180556 6.337318 9.864000 6.984304 42 H 7.639953 10.041077 9.638747 13.993088 10.647234 43 H 6.488287 8.720005 8.631024 13.624702 9.850632 44 H 3.342986 5.069725 4.941465 9.816860 6.063092 45 H 2.571645 3.923324 3.505804 8.053068 4.429488 46 H 2.756881 4.791198 4.174114 8.553905 5.068618 47 H 2.695086 4.494745 4.395856 9.426931 5.581234 48 H 3.437677 5.711751 5.399176 10.229320 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086657 9.048553 7.955429 6.740467 27 C 8.739140 9.657211 9.422717 8.216065 7.123683 28 C 10.121049 11.043101 10.790947 9.565953 8.494044 29 C 10.854822 11.875949 11.752531 10.585841 9.433798 30 C 10.305449 11.423961 11.461836 10.391296 9.153614 31 C 8.942487 10.082147 10.175686 9.154101 7.887124 32 H 8.053468 8.508970 8.218467 7.430900 6.914006 33 H 9.089912 10.064527 10.129293 9.234772 8.168179 34 H 5.155123 6.041665 5.872955 4.756778 3.573884 35 H 6.798195 8.069742 8.394609 7.545762 6.169696 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326868 9.130274 8.762108 7.500380 6.509252 42 H 11.934123 12.945653 12.796117 11.610056 10.478238 43 H 11.013409 12.183975 12.307555 11.286147 10.016447 44 H 7.009664 8.170439 8.489840 7.732971 6.498118 45 H 5.364786 6.456127 6.741668 6.029228 4.846733 46 H 6.425416 7.411083 7.280376 6.125296 4.893900 47 H 6.780598 7.934256 8.075940 7.110758 5.798503 48 H 7.825690 8.926534 8.915946 7.805371 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463549 6.245174 7.015531 7.070503 33 H 3.044799 3.539017 3.907044 3.884092 3.429565 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287377 8.326586 9.605351 10.008495 9.167020 37 H 8.326577 9.166255 10.530219 11.147901 10.474810 38 H 10.060582 10.676148 12.062269 12.863723 12.365122 39 H 8.192056 8.270466 9.572228 10.686544 10.632280 40 H 5.930997 6.198409 7.549240 8.540935 8.353831 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969185 4.034990 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347477 3.694256 4.800375 5.516676 5.290037 47 H 4.007627 4.731027 5.656759 5.990229 5.435541 48 H 2.667863 3.178204 3.938775 4.281111 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376457 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966305 4.925188 0.000000 35 H 2.796646 7.125230 4.720376 3.515219 0.000000 36 H 7.805748 8.861653 8.518139 5.285758 5.201911 37 H 9.093285 8.518420 9.254976 5.684142 6.805444 38 H 11.009702 9.277487 10.904814 7.065700 8.938839 39 H 9.467745 7.466306 9.520693 5.037351 8.088527 40 H 7.143626 6.519948 7.581276 2.783146 5.628328 41 H 3.371841 5.124928 4.127977 3.185734 4.516324 42 H 3.388286 7.773945 4.646105 6.937071 6.028471 43 H 2.134547 7.863777 3.942472 6.556776 4.534100 44 H 2.799665 5.165071 2.694384 3.631114 2.580060 45 H 4.099123 4.604426 3.798657 2.526058 3.094573 46 H 4.288520 7.319742 6.177159 2.624140 3.062930 47 H 4.442092 8.545835 6.759369 3.894067 2.514813 48 H 3.111746 7.776601 5.647114 3.725555 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304711 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257329 8.866662 10.172193 7.450057 5.536455 42 H 11.070706 12.230986 13.937767 11.671755 9.566050 43 H 9.655801 11.097063 13.091918 11.581387 9.260971 44 H 5.955759 7.009116 8.973037 8.261391 6.070434 45 H 4.829058 5.474584 7.277570 6.601000 4.538295 46 H 5.804392 6.861044 8.438299 6.353433 4.009274 47 H 5.388512 6.968897 8.867548 7.527526 5.133035 48 H 6.710705 8.105470 9.918243 8.070886 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966495 4.506684 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522743 6.479689 6.126832 4.755436 4.377611 47 H 4.896009 6.910719 6.020191 4.915414 4.848548 48 H 3.518282 5.183665 4.622092 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926409878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000025 0.000009 -0.000008 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 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2036 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2259 856. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000063 -0.000003009 -0.000001267 2 9 -0.000000962 -0.000001310 -0.000000251 3 9 0.000001033 0.000002880 0.000000882 4 8 0.000000420 0.000000821 0.000000225 5 7 -0.000001899 0.000000736 0.000000927 6 7 -0.000002174 0.000001462 0.000001052 7 7 -0.000002809 0.000002241 0.000001619 8 7 0.000000608 -0.000000789 -0.000000374 9 7 0.000001309 0.000001310 0.000000178 10 6 -0.000002629 0.000002136 0.000001760 11 6 -0.000002666 0.000001107 0.000001304 12 6 -0.000001394 -0.000000220 0.000000294 13 6 -0.000000102 0.000000030 0.000000024 14 6 0.000000569 -0.000001068 -0.000000645 15 6 0.000001848 -0.000000868 -0.000000874 16 6 0.000000511 -0.000001590 -0.000000710 17 6 0.000000216 -0.000002726 -0.000001153 18 6 0.000000517 -0.000001506 -0.000000843 19 6 0.000001163 0.000000696 0.000000014 20 6 0.000000600 -0.000000929 -0.000000573 21 6 0.000000180 -0.000001466 -0.000000732 22 6 0.000000308 -0.000000878 -0.000000440 23 6 0.000000977 0.000000220 -0.000000205 24 6 0.000001404 0.000000776 -0.000000142 25 6 0.000001134 0.000000210 -0.000000249 26 6 -0.000000038 0.000000387 0.000000152 27 6 0.000000478 0.000001455 0.000000468 28 6 0.000000535 0.000001839 0.000000638 29 6 0.000000084 0.000001198 0.000000454 30 6 -0.000000427 0.000000127 0.000000189 31 6 -0.000000477 -0.000000280 0.000000029 32 1 -0.000002779 0.000002947 0.000001993 33 1 -0.000002585 0.000000840 0.000001040 34 1 0.000000490 0.000000561 0.000000088 35 1 0.000000111 -0.000001734 -0.000000763 36 1 0.000000010 -0.000003320 -0.000001381 37 1 -0.000000285 -0.000002316 -0.000000858 38 1 0.000000044 -0.000001313 -0.000000531 39 1 0.000001863 0.000001599 0.000000146 40 1 0.000001545 0.000000576 -0.000000172 41 1 0.000000851 0.000002011 0.000000583 42 1 0.000000129 0.000001517 0.000000589 43 1 -0.000000800 -0.000000438 0.000000046 44 1 -0.000001857 -0.000000910 0.000000151 45 1 -0.000001482 -0.000000576 0.000000151 46 1 0.000002264 -0.000000197 -0.000000717 47 1 0.000002280 -0.000001631 -0.000001314 48 1 0.000001947 -0.000000607 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000084 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 75 107 173 DE= 1.00D-11 DEPred=-1.70D-11 R=-5.88D-01 Trust test=-5.88D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00174 0.00245 0.00425 0.00512 0.00710 Eigenvalues --- 0.00732 0.01031 0.01187 0.01511 0.01632 Eigenvalues --- 0.01727 0.01830 0.01915 0.02068 0.02100 Eigenvalues --- 0.02136 0.02152 0.02168 0.02188 0.02202 Eigenvalues --- 0.02208 0.02213 0.02233 0.02237 0.02252 Eigenvalues --- 0.02268 0.02273 0.02279 0.02367 0.02428 Eigenvalues --- 0.02500 0.02829 0.03091 0.03794 0.04506 Eigenvalues --- 0.04770 0.04963 0.05198 0.05371 0.05568 Eigenvalues --- 0.05669 0.05879 0.06530 0.06965 0.07107 Eigenvalues --- 0.07609 0.08081 0.08827 0.09360 0.12786 Eigenvalues --- 0.14304 0.14832 0.15512 0.15932 0.15978 Eigenvalues --- 0.15986 0.15998 0.16001 0.16004 0.16011 Eigenvalues --- 0.16018 0.16041 0.16229 0.17205 0.17850 Eigenvalues --- 0.19068 0.20133 0.21796 0.21975 0.22143 Eigenvalues --- 0.22890 0.22958 0.23111 0.23559 0.23925 Eigenvalues --- 0.24361 0.24539 0.24679 0.24834 0.25015 Eigenvalues --- 0.25055 0.25347 0.25605 0.25799 0.27566 Eigenvalues --- 0.27811 0.29356 0.30308 0.30967 0.31158 Eigenvalues --- 0.33474 0.33910 0.34262 0.34569 0.34607 Eigenvalues --- 0.34650 0.34801 0.35004 0.35381 0.35483 Eigenvalues --- 0.35503 0.35517 0.35548 0.35580 0.35610 Eigenvalues --- 0.35834 0.35977 0.36158 0.36470 0.37387 Eigenvalues --- 0.38876 0.39839 0.40420 0.42554 0.42708 Eigenvalues --- 0.43530 0.43658 0.45676 0.45867 0.45958 Eigenvalues --- 0.46950 0.46984 0.47287 0.47481 0.48081 Eigenvalues --- 0.48520 0.49895 0.50049 0.51033 0.52456 Eigenvalues --- 0.52960 0.53718 0.54426 0.56361 0.60107 Eigenvalues --- 0.64583 0.67974 1.30038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.63049555D-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= 1.73655907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.02602 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000253 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.573770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963083 7.947400 6.664892 2 9 0 -2.011504 10.803158 2.889748 3 9 0 2.350419 9.529466 -0.057396 4 8 0 1.107013 8.410663 4.442206 5 7 0 1.134186 11.170670 5.057521 6 7 0 2.182725 10.901378 5.860934 7 7 0 2.701784 12.555553 4.412734 8 7 0 -0.483069 7.355956 6.490664 9 7 0 3.712722 4.225085 12.039381 10 6 0 3.095512 11.755973 5.439342 11 6 0 1.462253 12.152952 4.199083 12 6 0 -0.086744 10.392933 5.137928 13 6 0 -0.045000 9.172805 4.182695 14 6 0 -1.330258 8.307958 4.366109 15 6 0 -1.303603 7.079386 3.446940 16 6 0 -1.463263 7.860823 5.798735 17 6 0 -2.194725 7.255876 8.035794 18 6 0 -0.876012 7.013127 7.769655 19 6 0 2.938106 4.698359 11.320509 20 6 0 0.107472 6.424450 8.696811 21 6 0 -0.142996 6.372033 10.074290 22 6 0 0.779608 5.803861 10.938402 23 6 0 1.975783 5.285814 10.427675 24 6 0 2.242421 5.340279 9.055337 25 6 0 1.310183 5.907540 8.199278 26 6 0 0.061073 9.664473 2.744108 27 6 0 1.175281 9.353172 1.965811 28 6 0 1.265829 9.842501 0.671813 29 6 0 0.286636 10.641035 0.103431 30 6 0 -0.829850 10.957640 0.870895 31 6 0 -0.920231 10.467518 2.162858 32 1 0 4.075933 11.808730 5.890985 33 1 0 0.774611 12.537109 3.457971 34 1 0 0.973767 7.975250 5.303779 35 1 0 -2.195509 8.928257 4.118769 36 1 0 -2.751245 7.051339 8.938339 37 1 0 -1.057097 6.792581 10.479332 38 1 0 0.584403 5.766414 12.004037 39 1 0 3.171420 4.937533 8.667890 40 1 0 1.505825 5.947218 7.134014 41 1 0 1.965591 8.736355 2.373606 42 1 0 0.400001 11.002670 -0.911404 43 1 0 -1.629121 11.578461 0.483700 44 1 0 -0.935003 11.038170 4.903703 45 1 0 -0.171307 10.052900 6.171597 46 1 0 -0.415675 6.478945 3.655520 47 1 0 -2.191471 6.465206 3.611171 48 1 0 -1.283149 7.386032 2.398771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828309 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660539 4.226026 4.800437 0.000000 5 N 5.455339 3.837925 5.507735 2.827895 0.000000 6 N 5.987626 5.140928 6.077572 3.061634 1.348119 7 N 7.641859 5.254089 5.409502 4.441202 2.188838 8 N 2.555509 5.214010 7.458544 2.799455 4.384228 9 N 9.343828 12.639366 13.278718 9.056813 10.180196 10 C 7.260425 5.787045 5.977175 4.017400 2.082106 11 C 6.584108 3.950100 5.078300 3.766966 1.345147 12 C 4.072539 2.987859 5.803165 2.416294 1.449831 13 C 4.022204 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882759 2.440620 3.840137 15 C 3.723243 3.831196 5.624512 2.928125 5.027464 16 C 1.734123 4.173740 7.184901 2.957839 4.272145 17 C 1.716959 6.252884 9.556530 5.014866 5.939476 18 C 2.539534 6.282290 8.832018 4.117938 5.355533 19 C 8.188716 11.525838 12.375044 8.027775 9.185313 20 C 3.984517 7.575297 9.555526 4.800603 6.068376 21 C 4.696665 8.645452 10.901264 6.118734 7.058760 22 C 6.071687 9.877455 11.715595 7.007367 7.969513 23 C 6.755366 10.156766 11.317493 6.807738 8.011141 24 C 6.293534 9.271106 10.030097 5.656624 7.155710 25 C 4.977567 7.949326 9.075963 4.519125 6.132060 26 C 5.240840 2.369259 3.620463 2.355752 2.961770 27 C 6.417446 3.621010 2.346358 2.650569 3.586594 28 C 7.575758 4.072224 1.343901 4.036241 4.584299 29 C 7.801866 3.615423 2.349607 4.946973 5.053895 30 C 6.868962 2.344342 3.607701 4.795079 4.629325 31 C 5.549104 1.353477 4.062833 3.679102 3.618580 32 H 8.065764 6.861158 6.599673 4.739231 3.123406 33 H 6.732022 3.330450 4.887421 4.255204 2.134246 34 H 4.165596 4.768275 5.749170 0.974499 3.208908 35 H 2.834430 2.249356 6.202199 3.358447 4.122686 36 H 2.452827 7.156034 10.634441 6.078579 6.864853 37 H 4.417731 8.636980 11.407206 6.614262 7.305165 38 H 6.771102 10.732092 12.757647 8.027856 8.818296 39 H 7.120634 9.729090 9.893964 5.846437 7.485793 40 H 4.918530 7.346124 8.078503 3.670619 5.633329 41 H 6.582508 4.511691 2.585902 2.263258 3.717597 42 H 8.834323 4.505986 2.589167 5.989950 6.016254 43 H 7.291858 2.556634 4.508647 5.761175 5.359290 44 H 4.094845 2.295670 6.138622 3.359554 2.079124 45 H 3.531357 3.836632 6.740433 2.705889 2.048142 46 H 4.207371 4.672461 5.544609 2.582438 5.136143 47 H 3.481020 4.401212 6.593697 3.918599 5.940818 48 H 4.619210 3.528216 4.881586 3.307320 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480294 6.441808 0.000000 9 N 9.224261 11.339508 7.628583 0.000000 10 C 1.319565 1.359512 5.768160 10.032733 0.000000 11 C 2.201651 1.320671 5.660988 11.374795 2.088868 12 C 2.435517 3.602599 3.348163 10.005416 3.474979 13 C 3.281342 4.363568 2.969775 10.016383 4.256141 14 C 4.615341 5.856756 2.477452 10.048910 5.712098 15 C 5.708718 6.853049 3.164493 10.350874 6.722525 16 C 4.747848 6.427215 1.301705 8.885667 6.006977 17 C 6.097685 8.073967 2.308074 7.753214 7.414785 18 C 5.302601 7.401893 1.381215 6.860045 6.610442 19 C 8.297891 10.464641 6.488041 1.157927 9.188189 20 C 5.691376 7.916704 2.466481 5.385889 6.925650 21 C 6.608806 8.853356 3.731774 4.830893 7.807528 22 C 7.330355 9.584595 4.877062 3.508254 8.427972 23 C 7.241029 9.463388 5.082470 2.596093 8.246225 24 C 6.413548 8.592145 4.250742 3.508555 7.413792 25 C 5.582794 7.776281 2.869325 4.832105 6.708860 26 C 3.968116 4.256291 4.434188 11.372053 4.565794 27 C 4.310901 4.309627 5.216636 11.585021 4.639629 28 C 5.374839 4.839123 6.565103 12.913723 5.453297 29 C 6.067270 5.297962 7.223637 13.977460 6.132276 30 C 5.829173 5.250750 6.683875 13.809320 6.075895 31 C 4.846889 4.747717 5.348161 12.568927 5.340566 32 H 2.099626 2.152036 6.400884 9.769665 1.080737 33 H 3.229959 2.150793 6.133785 12.302960 3.150014 34 H 3.214688 4.975859 1.978533 8.181317 4.337515 35 H 5.108549 6.101407 3.321214 10.943633 6.142865 36 H 6.974043 8.972903 3.350899 7.706298 8.280164 37 H 6.979131 9.173039 4.068953 5.637105 8.202495 38 H 8.164570 10.402096 5.836389 3.487596 9.234485 39 H 6.665131 8.738486 4.893300 3.488200 7.544562 40 H 5.159712 7.246087 2.520743 5.647899 6.256249 41 H 4.110465 4.391616 4.985138 10.808850 4.448994 42 H 7.003779 6.004672 8.298731 14.987748 6.940116 43 H 6.625953 5.928638 7.431459 14.701741 6.849237 44 H 3.264235 3.971111 4.035020 10.905841 4.128825 45 H 2.521486 4.196608 2.733589 9.136739 3.756162 46 H 5.583318 6.871469 2.968456 9.613151 6.584639 47 H 6.623794 7.853583 3.464614 10.531494 7.699780 48 H 6.029635 6.830789 4.169486 11.308920 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827242 3.914049 2.551043 1.534592 0.000000 16 C 5.435062 2.956865 2.518799 1.506664 2.483359 17 C 7.216314 4.762597 4.810645 3.914175 4.677908 18 C 6.680888 4.355688 4.268615 3.669748 4.344317 19 C 10.414596 8.933208 8.936889 8.922545 9.254970 20 C 7.408153 5.334063 5.287150 4.936562 5.475510 21 C 8.397256 6.366983 6.524172 6.143348 6.765288 22 C 9.284148 7.446855 7.594034 7.342825 7.879641 23 C 9.285293 7.636629 7.628371 7.536965 7.918455 24 C 8.402641 6.804441 6.607813 6.600001 6.859511 25 C 7.418211 5.607318 5.350833 5.237091 5.548857 26 C 3.205119 2.506567 1.523982 2.531170 3.006491 27 C 3.592858 3.568772 2.536965 3.623759 3.675420 28 C 4.221185 4.698789 3.806975 4.768890 4.683814 29 C 4.521319 5.054416 4.348111 5.121329 5.137437 30 C 4.214183 4.367914 3.843129 4.414492 4.679883 31 C 3.558528 3.090518 2.553831 3.112256 3.643526 32 H 3.132467 4.460881 5.181549 6.618727 7.568320 33 H 1.081515 2.856865 3.537729 4.810499 5.840020 34 H 4.348812 2.645256 1.931024 2.509671 3.071944 35 H 4.876918 2.762399 2.165313 1.092982 2.159902 36 H 8.138831 5.719173 5.868605 4.950109 5.679077 37 H 8.632627 6.514194 6.807162 6.304164 7.042554 38 H 10.123033 8.306538 8.554125 8.274256 8.860721 39 H 8.657585 7.268952 6.957002 7.080268 7.202200 40 H 6.864901 5.126892 4.638939 4.612782 4.771708 41 H 3.906258 3.820708 2.739666 3.875076 3.819061 42 H 5.344960 6.099436 5.431047 6.173120 6.106520 43 H 4.867309 5.044426 4.688196 5.085136 5.397076 44 H 2.736067 1.091208 2.188960 2.810568 4.234383 45 H 3.312030 1.091441 2.178590 2.765461 4.188990 46 H 6.001369 4.198217 2.769873 2.164876 1.091994 47 H 6.785705 4.710404 3.502152 2.169644 1.092016 48 H 5.788081 4.239790 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402288 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539919 4.939357 3.765106 2.455004 2.421152 25 C 4.155710 3.758872 2.487237 3.722141 1.400446 26 C 3.861023 6.236337 5.758810 10.319606 6.777505 27 C 4.886750 7.252605 6.585455 10.596472 7.417816 28 C 6.136800 8.537815 7.935503 11.943762 8.799174 29 C 6.574816 8.974343 8.560634 12.967981 9.573811 30 C 5.854493 8.179347 7.946962 12.750315 9.092488 31 C 4.506588 6.813982 6.585662 11.490541 7.752104 32 H 6.802733 8.040512 7.144856 9.018412 7.253400 33 H 5.688136 7.593736 7.199274 11.311331 8.078064 34 H 2.489416 4.245085 3.229227 7.127249 3.829898 35 H 2.120821 4.259101 4.328714 9.803627 5.703616 36 H 3.488736 1.079879 2.209928 6.601512 2.936594 37 H 4.818102 2.734908 2.724662 4.588571 2.160815 38 H 6.861871 5.068432 4.649419 2.673550 3.405616 39 H 6.185303 5.879607 4.636445 2.673580 3.405810 40 H 3.776286 4.027389 2.685768 4.597589 2.150692 41 H 4.924947 7.180559 6.337316 9.863989 6.984299 42 H 7.639955 10.041086 9.638747 13.993070 10.647228 43 H 6.488292 8.720021 8.631024 13.624676 9.850623 44 H 3.343004 5.069777 4.941471 9.816801 6.063072 45 H 2.571649 3.923365 3.505798 8.053003 4.429456 46 H 2.756882 4.791184 4.174131 8.553970 5.068656 47 H 2.695083 4.494714 4.395867 9.426994 5.581267 48 H 3.437676 5.711736 5.399186 10.229369 6.521025 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038245 9.086643 9.048535 7.955410 6.740453 27 C 8.739135 9.657203 9.422704 8.216050 7.123671 28 C 10.121043 11.043092 10.790935 9.565940 8.494034 29 C 10.854814 11.875937 11.752516 10.585827 9.433788 30 C 10.305438 11.423944 11.461816 10.391279 9.153603 31 C 8.942475 10.082129 10.175665 9.154082 7.887110 32 H 8.053389 8.508856 8.218310 7.430730 6.913872 33 H 9.089876 10.064468 10.129209 9.234681 8.168109 34 H 5.155118 6.041656 5.872939 4.756758 3.573865 35 H 6.798185 8.069732 8.394603 7.545761 6.169697 36 H 2.924860 4.245395 5.261178 5.279973 4.283653 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326866 9.130270 8.762099 7.500367 6.509240 42 H 11.934116 12.945641 12.796103 11.610043 10.478230 43 H 11.013395 12.183956 12.307533 11.286129 10.016436 44 H 7.009642 8.170403 8.489791 7.732920 6.498080 45 H 5.364756 6.456083 6.741610 6.029166 4.846681 46 H 6.425449 7.411128 7.280435 6.125362 4.893958 47 H 6.780623 7.934293 8.075996 7.110823 5.798560 48 H 7.825710 8.926563 8.915989 7.805422 6.523587 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533515 5.463565 6.245199 7.015559 7.070528 33 H 3.044795 3.539001 3.907030 3.884089 3.429573 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022190 4.969730 5.021712 4.065970 36 H 7.287393 8.326595 9.605359 10.008508 9.167039 37 H 8.326570 9.166253 10.530216 11.147894 10.474800 38 H 10.060568 10.676140 12.062261 12.863709 12.365104 39 H 8.192034 8.270448 9.572212 10.686528 10.632262 40 H 5.930984 6.198395 7.549230 8.540927 8.353823 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990454 4.917538 4.969177 4.034982 45 H 3.457247 4.471192 5.688344 6.113775 5.417534 46 H 3.347468 3.694243 4.800361 5.516662 5.290027 47 H 4.007625 4.731022 5.656754 5.990225 5.435539 48 H 2.667861 3.178202 3.938770 4.281104 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376475 0.000000 33 H 2.972037 4.165193 0.000000 34 H 4.434412 4.966267 4.925162 0.000000 35 H 2.796650 7.125228 4.720389 3.515222 0.000000 36 H 7.805769 8.861687 8.518202 5.285769 5.201914 37 H 9.093275 8.518373 9.254959 5.684142 6.805429 38 H 11.009683 9.277379 10.904757 7.065693 8.938826 39 H 9.467724 7.466103 9.520584 5.037326 8.088530 40 H 7.143616 6.519808 7.581202 2.783120 5.628336 41 H 3.371841 5.124938 4.127955 3.185735 4.516324 42 H 3.388286 7.773977 4.646102 6.937072 6.028474 43 H 2.134547 7.863803 3.942488 6.556776 4.534105 44 H 2.799659 5.165072 2.694390 3.631108 2.580064 45 H 4.099119 4.604425 3.798660 2.526051 3.094563 46 H 4.288511 7.319731 6.177147 2.624164 3.062930 47 H 4.442090 8.545827 6.759372 3.894084 2.514815 48 H 3.111740 7.776604 5.647111 3.725576 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304724 0.000000 38 H 4.709149 2.464196 0.000000 39 H 6.294385 4.960129 4.302277 0.000000 40 H 4.753663 4.298181 4.959722 2.479204 0.000000 41 H 8.257333 8.866663 10.172190 7.450040 5.536439 42 H 11.070718 12.230979 13.937754 11.671741 9.566043 43 H 9.655823 11.097050 13.091896 11.581368 9.260964 44 H 5.955825 7.009107 8.973002 8.261332 6.070397 45 H 4.829111 5.474568 7.277529 6.600931 4.538243 46 H 5.804369 6.861065 8.438341 6.353508 4.009341 47 H 5.388471 6.968904 8.867581 7.527603 5.133101 48 H 6.710683 8.105477 9.918268 8.070947 5.680764 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484773 5.966486 4.506677 0.000000 45 H 4.552402 7.169195 6.066690 1.778073 0.000000 46 H 3.522731 6.479676 6.126822 4.755438 4.377615 47 H 4.896004 6.910715 6.020190 4.915420 4.848546 48 H 3.518283 5.183659 4.622083 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358989 0.0722501 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934981604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000074 -0.000022 0.000017 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 3.66D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1483. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000180 -0.000002905 -0.000001223 2 9 -0.000000948 -0.000001339 -0.000000258 3 9 0.000001089 0.000002898 0.000000874 4 8 0.000000427 0.000000851 0.000000218 5 7 -0.000001945 0.000000877 0.000000790 6 7 -0.000001947 0.000001268 0.000001089 7 7 -0.000002971 0.000002118 0.000001688 8 7 0.000000510 -0.000001018 -0.000000626 9 7 0.000001211 0.000001225 0.000000128 10 6 -0.000002714 0.000002332 0.000001809 11 6 -0.000002504 0.000001225 0.000001202 12 6 -0.000001547 -0.000000404 0.000000286 13 6 -0.000000097 0.000000104 -0.000000092 14 6 0.000000496 -0.000001224 -0.000000596 15 6 0.000001938 -0.000000816 -0.000000859 16 6 0.000000431 -0.000001490 -0.000000816 17 6 0.000000131 -0.000002580 -0.000001120 18 6 0.000000455 -0.000001522 -0.000000650 19 6 0.000001245 0.000000772 0.000000020 20 6 0.000000689 -0.000000940 -0.000000556 21 6 0.000000224 -0.000001451 -0.000000702 22 6 0.000000445 -0.000000927 -0.000000510 23 6 0.000000873 0.000000226 -0.000000220 24 6 0.000001412 0.000000690 0.000000030 25 6 0.000001108 0.000000234 -0.000000231 26 6 -0.000000053 0.000000415 0.000000208 27 6 0.000000528 0.000001520 0.000000431 28 6 0.000000460 0.000001838 0.000000735 29 6 0.000000108 0.000001175 0.000000431 30 6 -0.000000450 0.000000087 0.000000149 31 6 -0.000000478 -0.000000295 0.000000132 32 1 -0.000002825 0.000002953 0.000001993 33 1 -0.000002578 0.000000773 0.000001074 34 1 0.000000510 0.000000540 0.000000130 35 1 0.000000116 -0.000001735 -0.000000765 36 1 0.000000036 -0.000003270 -0.000001373 37 1 -0.000000286 -0.000002278 -0.000000867 38 1 0.000000053 -0.000001307 -0.000000561 39 1 0.000001813 0.000001575 0.000000149 40 1 0.000001529 0.000000582 -0.000000216 41 1 0.000000872 0.000002051 0.000000578 42 1 0.000000113 0.000001508 0.000000583 43 1 -0.000000813 -0.000000468 0.000000021 44 1 -0.000001861 -0.000000869 0.000000104 45 1 -0.000001434 -0.000000556 0.000000213 46 1 0.000002239 -0.000000197 -0.000000724 47 1 0.000002262 -0.000001637 -0.000001313 48 1 0.000001950 -0.000000607 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001251 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 0.000000049 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 75 107 174 DE= -2.18D-11 DEPred=-4.57D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00192 0.00238 0.00428 0.00583 0.00713 Eigenvalues --- 0.00740 0.01021 0.01188 0.01506 0.01631 Eigenvalues --- 0.01746 0.01831 0.01930 0.02088 0.02104 Eigenvalues --- 0.02151 0.02152 0.02178 0.02187 0.02202 Eigenvalues --- 0.02207 0.02213 0.02233 0.02236 0.02253 Eigenvalues --- 0.02268 0.02276 0.02281 0.02362 0.02427 Eigenvalues --- 0.02500 0.02951 0.03192 0.03786 0.04513 Eigenvalues --- 0.04799 0.04940 0.05188 0.05407 0.05569 Eigenvalues --- 0.05670 0.05866 0.06551 0.06963 0.07135 Eigenvalues --- 0.07680 0.08319 0.08827 0.09432 0.12813 Eigenvalues --- 0.14318 0.14829 0.15536 0.15936 0.15978 Eigenvalues --- 0.15988 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16041 0.16231 0.17298 0.17850 Eigenvalues --- 0.19058 0.20088 0.21786 0.21972 0.22114 Eigenvalues --- 0.22897 0.22955 0.23098 0.23471 0.23925 Eigenvalues --- 0.24358 0.24550 0.24680 0.24872 0.25022 Eigenvalues --- 0.25067 0.25342 0.25611 0.25808 0.27623 Eigenvalues --- 0.27766 0.29396 0.30388 0.30925 0.31284 Eigenvalues --- 0.33469 0.33964 0.34253 0.34569 0.34607 Eigenvalues --- 0.34689 0.34779 0.35005 0.35386 0.35483 Eigenvalues --- 0.35501 0.35521 0.35551 0.35587 0.35629 Eigenvalues --- 0.35832 0.35976 0.36158 0.36545 0.37449 Eigenvalues --- 0.38921 0.40016 0.40450 0.42553 0.42706 Eigenvalues --- 0.43551 0.43686 0.45673 0.45866 0.45960 Eigenvalues --- 0.46969 0.47016 0.47295 0.47545 0.48081 Eigenvalues --- 0.48592 0.49936 0.50103 0.51820 0.52550 Eigenvalues --- 0.52933 0.53717 0.54445 0.56356 0.60116 Eigenvalues --- 0.64602 0.67993 1.30091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.78578139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57732 0.42268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 0.00000 -0.00000 0.00000 -0.00000 1.92736 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 1.90981 0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92418 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 0.00000 -0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 -0.00000 0.00000 2.13704 A41 2.15803 0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.692704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947440 6.664907 2 9 0 -2.011505 10.803147 2.889742 3 9 0 2.350425 9.529466 -0.057394 4 8 0 1.107019 8.410670 4.442210 5 7 0 1.134179 11.170684 5.057510 6 7 0 2.182723 10.901401 5.860920 7 7 0 2.701763 12.555581 4.412719 8 7 0 -0.483067 7.355953 6.490667 9 7 0 3.712703 4.225033 12.039374 10 6 0 3.095500 11.756006 5.439326 11 6 0 1.462235 12.152969 4.199071 12 6 0 -0.086745 10.392939 5.137924 13 6 0 -0.044996 9.172808 4.182695 14 6 0 -1.330251 8.307957 4.366112 15 6 0 -1.303590 7.079380 3.446951 16 6 0 -1.463256 7.860832 5.798741 17 6 0 -2.194714 7.255913 8.035809 18 6 0 -0.876006 7.013139 7.769663 19 6 0 2.938093 4.698319 11.320504 20 6 0 0.107473 6.424449 8.696816 21 6 0 -0.142998 6.372020 10.074294 22 6 0 0.779601 5.803835 10.938403 23 6 0 1.975775 5.285787 10.427674 24 6 0 2.242416 5.340264 9.055337 25 6 0 1.310183 5.907538 8.199281 26 6 0 0.061076 9.664470 2.744107 27 6 0 1.175286 9.353172 1.965812 28 6 0 1.265833 9.842497 0.671812 29 6 0 0.286636 10.641025 0.103427 30 6 0 -0.829851 10.957627 0.870889 31 6 0 -0.920230 10.467510 2.162854 32 1 0 4.075923 11.808773 5.890968 33 1 0 0.774587 12.537118 3.457960 34 1 0 0.973773 7.975255 5.303783 35 1 0 -2.195504 8.928251 4.118768 36 1 0 -2.751231 7.051393 8.938359 37 1 0 -1.057098 6.792567 10.479338 38 1 0 0.584393 5.766379 12.004037 39 1 0 3.171414 4.937517 8.667888 40 1 0 1.505827 5.947224 7.134017 41 1 0 1.965600 8.736361 2.373610 42 1 0 0.400000 11.002656 -0.911409 43 1 0 -1.629125 11.578443 0.483692 44 1 0 -0.935008 11.038170 4.903698 45 1 0 -0.171303 10.052910 6.171594 46 1 0 -0.415662 6.478941 3.655538 47 1 0 -2.191457 6.465199 3.611182 48 1 0 -1.283132 7.386020 2.398781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828293 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660533 4.226026 4.800438 0.000000 5 N 5.455315 3.837920 5.507730 2.827898 0.000000 6 N 5.987608 5.140924 6.077563 3.061637 1.348119 7 N 7.641834 5.254081 5.409503 4.441212 2.188838 8 N 2.555509 5.214013 7.458548 2.799460 4.384244 9 N 9.343828 12.639379 13.278727 9.056823 10.180240 10 C 7.260405 5.787039 5.977169 4.017408 2.082106 11 C 6.584081 3.950092 5.078302 3.766974 1.345147 12 C 4.072515 2.987857 5.803164 2.416294 1.449831 13 C 4.022194 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723257 3.831197 5.624516 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272144 17 C 1.716959 6.252874 9.556530 5.014863 5.939464 18 C 2.539534 6.282289 8.832021 4.117939 5.355540 19 C 8.188716 11.525849 12.375052 8.027784 9.185353 20 C 3.984517 7.575300 9.555530 4.800608 6.068396 21 C 4.696665 8.645461 10.901272 6.118742 7.058788 22 C 6.071687 9.877466 11.715604 7.007375 7.969548 23 C 6.755366 10.156775 11.317501 6.807746 8.011177 24 C 6.293535 9.271111 10.030102 5.656629 7.155739 25 C 4.977567 7.949327 9.075965 4.519129 6.132080 26 C 5.240832 2.369259 3.620463 2.355752 2.961767 27 C 6.417442 3.621010 2.346358 2.650570 3.586591 28 C 7.575753 4.072224 1.343901 4.036242 4.584294 29 C 7.801859 3.615424 2.349607 4.946973 5.053890 30 C 6.868951 2.344342 3.607701 4.795079 4.629320 31 C 5.549092 1.353477 4.062834 3.679102 3.618575 32 H 8.065746 6.861152 6.599666 4.739239 3.123406 33 H 6.731992 3.330440 4.887428 4.255212 2.134246 34 H 4.165591 4.768275 5.749170 0.974499 3.208917 35 H 2.834426 2.249354 6.202198 3.358447 4.122686 36 H 2.452827 7.156020 10.634440 6.078576 6.864836 37 H 4.417730 8.636991 11.407215 6.614271 7.305192 38 H 6.771102 10.732106 12.757657 8.027866 8.818334 39 H 7.120635 9.729092 9.893966 5.846441 7.485822 40 H 4.918531 7.346120 8.078502 3.670618 5.633342 41 H 6.582507 4.511691 2.585901 2.263260 3.717595 42 H 8.834316 4.505986 2.589167 5.989950 6.016248 43 H 7.291846 2.556634 4.508647 5.761175 5.359284 44 H 4.094813 2.295669 6.138623 3.359554 2.079124 45 H 3.531333 3.836633 6.740430 2.705887 2.048142 46 H 4.207383 4.672464 5.544619 2.582438 5.136145 47 H 3.481043 4.401211 6.593700 3.918598 5.940818 48 H 4.619223 3.528220 4.881587 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480315 6.441828 0.000000 9 N 9.224317 11.339572 7.628584 0.000000 10 C 1.319565 1.359512 5.768182 10.032802 0.000000 11 C 2.201651 1.320671 5.661004 11.374846 2.088868 12 C 2.435517 3.602599 3.348174 10.005442 3.474979 13 C 3.281343 4.363571 2.969781 10.016395 4.256143 14 C 4.615343 5.856758 2.477451 10.048910 5.712102 15 C 5.708719 6.853053 3.164483 10.350856 6.722528 16 C 4.747852 6.427217 1.301705 8.885668 6.006981 17 C 6.097678 8.073955 2.308074 7.753215 7.414777 18 C 5.302613 7.401903 1.381215 6.860045 6.610455 19 C 8.297944 10.464699 6.488041 1.157927 9.188252 20 C 5.691403 7.916730 2.466481 5.385890 6.925680 21 C 6.608842 8.853391 3.731776 4.830893 7.807567 22 C 7.330400 9.584641 4.877064 3.508253 8.428023 23 C 7.241076 9.463438 5.082471 2.596093 8.246279 24 C 6.413588 8.592189 4.250740 3.508556 7.413840 25 C 5.582824 7.776312 2.869322 4.832105 6.708896 26 C 3.968112 4.256291 4.434192 11.372064 4.565792 27 C 4.310894 4.309629 5.216640 11.585031 4.639626 28 C 5.374831 4.839122 6.565106 12.913734 5.453291 29 C 6.067262 5.297957 7.223640 13.977471 6.132269 30 C 5.829166 5.250743 6.683877 13.809333 6.075887 31 C 4.846883 4.747712 5.348164 12.568939 5.340560 32 H 2.099626 2.152036 6.400908 9.769746 1.080737 33 H 3.229959 2.150793 6.133797 12.303005 3.150014 34 H 3.214700 4.975875 1.978537 8.181326 4.337531 35 H 5.108551 6.101406 3.321216 10.943637 6.142866 36 H 6.974031 8.972884 3.350899 7.706300 8.280150 37 H 6.979165 9.173072 4.068958 5.637104 8.202532 38 H 8.164619 10.402146 5.836391 3.487595 9.234539 39 H 6.665170 8.738532 4.893297 3.488201 7.544612 40 H 5.159732 7.246110 2.520736 5.647900 6.256276 41 H 4.110460 4.391623 4.985143 10.808860 4.448995 42 H 7.003770 6.004667 8.298734 14.987760 6.940108 43 H 6.625946 5.928629 7.431462 14.701753 6.849228 44 H 3.264235 3.971108 4.035027 10.905867 4.128824 45 H 2.521486 4.196607 2.733602 9.136766 3.756162 46 H 5.583320 6.871478 2.968443 9.613127 6.584647 47 H 6.623796 7.853587 3.464604 10.531471 7.699784 48 H 6.029633 6.830790 4.169477 11.308901 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956861 2.518798 1.506664 2.483359 17 C 7.216300 4.762583 4.810640 3.914175 4.677914 18 C 6.680894 4.355690 4.268616 3.669748 4.344313 19 C 10.414642 8.933232 8.936900 8.922545 9.254953 20 C 7.408173 5.334074 5.287155 4.936562 5.475501 21 C 8.397285 6.367001 6.524182 6.143351 6.765279 22 C 9.284185 7.446878 7.594045 7.342827 7.879628 23 C 9.285332 7.636651 7.628381 7.536965 7.918440 24 C 8.402675 6.804457 6.607820 6.599998 6.859495 25 C 7.418235 5.607329 5.350837 5.237087 5.548843 26 C 3.205120 2.506567 1.523982 2.531170 3.006493 27 C 3.592861 3.568771 2.536965 3.623760 3.675423 28 C 4.221186 4.698788 3.806975 4.768891 4.683818 29 C 4.521317 5.054415 4.348111 5.121329 5.137440 30 C 4.214178 4.367913 3.843128 4.414492 4.679886 31 C 3.558524 3.090517 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181552 6.618732 7.568324 33 H 1.081515 2.856864 3.537731 4.810497 5.840021 34 H 4.348824 2.645260 1.931025 2.509669 3.071937 35 H 4.876916 2.762400 2.165313 1.092981 2.159902 36 H 8.138810 5.719154 5.868598 4.950109 5.679085 37 H 8.632653 6.514213 6.807174 6.304169 7.042548 38 H 10.123074 8.306563 8.554138 8.274260 8.860709 39 H 8.657619 7.268966 6.957006 7.080263 7.202181 40 H 6.864916 5.126895 4.638938 4.612775 4.771693 41 H 3.906264 3.820707 2.739667 3.875078 3.819064 42 H 5.344958 6.099435 5.431046 6.173120 6.106523 43 H 4.867302 5.044426 4.688195 5.085135 5.397078 44 H 2.736064 1.091209 2.188959 2.810566 4.234381 45 H 3.312030 1.091441 2.178590 2.765463 4.188990 46 H 6.001376 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722142 1.400446 26 C 3.861022 6.236333 5.758811 10.319616 6.777510 27 C 4.886750 7.252603 6.585457 10.596481 7.417820 28 C 6.136800 8.537813 7.935504 11.943771 8.799178 29 C 6.574815 8.974339 8.560635 12.967991 9.573815 30 C 5.854491 8.179340 7.946962 12.750325 9.092492 31 C 4.506586 6.813975 6.585662 11.490552 7.752108 32 H 6.802738 8.040507 7.144872 9.018486 7.253435 33 H 5.688132 7.593719 7.199276 11.311371 8.078080 34 H 2.489415 4.245083 3.229229 7.127258 3.829902 35 H 2.120821 4.259099 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936595 37 H 4.818106 2.734903 2.724662 4.588571 2.160815 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185301 5.879610 4.636445 2.673580 3.405810 40 H 3.776282 4.027393 2.685768 4.597589 2.150692 41 H 4.924949 7.180559 6.337319 9.863998 6.984304 42 H 7.639954 10.041082 9.638748 13.993080 10.647232 43 H 6.488289 8.720013 8.631024 13.624687 9.850626 44 H 3.342997 5.069758 4.941469 9.816824 6.063080 45 H 2.571648 3.923351 3.505801 8.053028 4.429468 46 H 2.756881 4.791188 4.174124 8.553947 5.068641 47 H 2.695085 4.494726 4.395864 9.426972 5.581256 48 H 3.437676 5.711742 5.399183 10.229351 6.521016 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086654 9.048543 7.955415 6.740455 27 C 8.739143 9.657212 9.422712 8.216055 7.123674 28 C 10.121051 11.043102 10.790943 9.565945 8.494036 29 C 10.854822 11.875947 11.752524 10.585831 9.433790 30 C 10.305446 11.423955 11.461825 10.391283 9.153604 31 C 8.942483 10.082140 10.175674 9.154086 7.887112 32 H 8.053434 8.508914 8.218373 7.430786 6.913913 33 H 9.089899 10.064499 10.129242 9.234709 8.168128 34 H 5.155126 6.041665 5.872947 4.756763 3.573869 35 H 6.798191 8.069737 8.394606 7.545761 6.169695 36 H 2.924855 4.245392 5.261179 5.279978 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130278 8.762107 7.500372 6.509244 42 H 11.934124 12.945651 12.796111 11.610047 10.478231 43 H 11.013404 12.183967 12.307542 11.286133 10.016437 44 H 7.009658 8.170423 8.489810 7.732934 6.498087 45 H 5.364776 6.456107 6.741633 6.029182 4.846692 46 H 6.425435 7.411110 7.280413 6.125340 4.893939 47 H 6.780611 7.934278 8.075977 7.110804 5.798545 48 H 7.825702 8.926552 8.915973 7.805405 6.523572 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463562 6.245192 7.015550 7.070520 33 H 3.044797 3.539007 3.907035 3.884090 3.429570 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287387 8.326592 9.605356 10.008502 9.167030 37 H 8.326581 9.166263 10.530226 11.147905 10.474811 38 H 10.060581 10.676151 12.062272 12.863722 12.365117 39 H 8.192037 8.270451 9.572215 10.686530 10.632264 40 H 5.930981 6.198394 7.549228 8.540924 8.353819 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917539 4.969179 4.034983 45 H 3.457247 4.471190 5.688342 6.113774 5.417534 46 H 3.347474 3.694251 4.800369 5.516670 5.290032 47 H 4.007626 4.731025 5.656756 5.990226 5.435539 48 H 2.667861 3.178202 3.938772 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972033 4.165192 0.000000 34 H 4.434412 4.966284 4.925172 0.000000 35 H 2.796648 7.125229 4.720384 3.515221 0.000000 36 H 7.805760 8.861675 8.518177 5.285766 5.201912 37 H 9.093286 8.518414 9.254982 5.684150 6.805437 38 H 11.009696 9.277441 10.904793 7.065703 8.938833 39 H 9.467726 7.466162 9.520612 5.037330 8.088527 40 H 7.143612 6.519840 7.581214 2.783119 5.628331 41 H 3.371841 5.124938 4.127963 3.185736 4.516324 42 H 3.388286 7.773967 4.646103 6.937072 6.028472 43 H 2.134547 7.863794 3.942482 6.556776 4.534102 44 H 2.799660 5.165071 2.694386 3.631110 2.580063 45 H 4.099120 4.604425 3.798658 2.526053 3.094567 46 H 4.288516 7.319739 6.177154 2.624156 3.062930 47 H 4.442090 8.545833 6.759371 3.894079 2.514813 48 H 3.111742 7.776605 5.647112 3.725567 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959721 2.479204 0.000000 41 H 8.257333 8.866672 10.172200 7.450043 5.536439 42 H 11.070712 12.230990 13.937767 11.671743 9.566040 43 H 9.655812 11.097062 13.091910 11.581371 9.260960 44 H 5.955800 7.009124 8.973025 8.261344 6.070398 45 H 4.829091 5.474589 7.277555 6.600946 4.538246 46 H 5.804377 6.861054 8.438323 6.353484 4.009322 47 H 5.388487 6.968896 8.867566 7.527582 5.133087 48 H 6.710691 8.105473 9.918258 8.070926 5.680747 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966488 4.506678 0.000000 45 H 4.552400 7.169194 6.066691 1.778074 0.000000 46 H 3.522738 6.479683 6.126828 4.755438 4.377614 47 H 4.896007 6.910716 6.020189 4.915417 4.848547 48 H 3.518282 5.183662 4.622087 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930986619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000037 0.000007 -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 3.77D-15 for 2025. 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 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1617 1398. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000085 -0.000003009 -0.000001226 2 9 -0.000001009 -0.000001299 -0.000000272 3 9 0.000000988 0.000002893 0.000000936 4 8 0.000000461 0.000000894 0.000000222 5 7 -0.000002203 0.000000622 0.000001006 6 7 -0.000002062 0.000001515 0.000001229 7 7 -0.000002851 0.000002122 0.000001860 8 7 0.000000692 -0.000000774 -0.000000587 9 7 0.000001326 0.000001266 0.000000179 10 6 -0.000002580 0.000002254 0.000001449 11 6 -0.000002415 0.000001207 0.000001145 12 6 -0.000001290 -0.000000180 0.000000274 13 6 -0.000000130 -0.000000131 0.000000079 14 6 0.000000558 -0.000001041 -0.000000571 15 6 0.000001798 -0.000000892 -0.000000886 16 6 0.000000359 -0.000001558 -0.000000742 17 6 0.000000105 -0.000002683 -0.000001162 18 6 0.000000405 -0.000001491 -0.000000755 19 6 0.000000964 0.000000847 -0.000000159 20 6 0.000000579 -0.000000915 -0.000000538 21 6 0.000000197 -0.000001457 -0.000000561 22 6 0.000000442 -0.000000895 -0.000000501 23 6 0.000001049 0.000000159 -0.000000124 24 6 0.000001350 0.000000730 -0.000000024 25 6 0.000001340 0.000000094 -0.000000279 26 6 0.000000006 0.000000398 0.000000166 27 6 0.000000512 0.000001443 0.000000476 28 6 0.000000583 0.000001865 0.000000512 29 6 0.000000063 0.000001186 0.000000511 30 6 -0.000000429 0.000000107 0.000000182 31 6 -0.000000506 -0.000000215 -0.000000078 32 1 -0.000002840 0.000002916 0.000001999 33 1 -0.000002645 0.000000856 0.000001029 34 1 0.000000486 0.000000542 0.000000103 35 1 0.000000134 -0.000001766 -0.000000751 36 1 0.000000017 -0.000003324 -0.000001380 37 1 -0.000000281 -0.000002273 -0.000000856 38 1 0.000000032 -0.000001267 -0.000000556 39 1 0.000001821 0.000001580 0.000000122 40 1 0.000001526 0.000000555 -0.000000216 41 1 0.000000861 0.000002010 0.000000608 42 1 0.000000134 0.000001508 0.000000590 43 1 -0.000000802 -0.000000453 0.000000052 44 1 -0.000001882 -0.000000914 0.000000165 45 1 -0.000001498 -0.000000592 0.000000183 46 1 0.000002285 -0.000000203 -0.000000713 47 1 0.000002313 -0.000001619 -0.000001320 48 1 0.000001954 -0.000000614 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001251 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 0.000000048 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 107 175 DE= 5.91D-12 DEPred=-1.69D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00286 0.00426 0.00571 0.00712 Eigenvalues --- 0.00742 0.01020 0.01187 0.01517 0.01626 Eigenvalues --- 0.01737 0.01831 0.01926 0.02073 0.02101 Eigenvalues --- 0.02148 0.02151 0.02172 0.02188 0.02202 Eigenvalues --- 0.02207 0.02213 0.02233 0.02236 0.02252 Eigenvalues --- 0.02267 0.02274 0.02280 0.02364 0.02431 Eigenvalues --- 0.02500 0.02893 0.03147 0.03770 0.04513 Eigenvalues --- 0.04759 0.04958 0.05176 0.05404 0.05569 Eigenvalues --- 0.05670 0.05877 0.06537 0.06951 0.07107 Eigenvalues --- 0.07679 0.08266 0.08827 0.09418 0.12810 Eigenvalues --- 0.14343 0.14771 0.15537 0.15931 0.15978 Eigenvalues --- 0.15987 0.15999 0.16001 0.16005 0.16011 Eigenvalues --- 0.16019 0.16041 0.16232 0.17182 0.17850 Eigenvalues --- 0.19114 0.20095 0.21769 0.21975 0.22121 Eigenvalues --- 0.22896 0.22956 0.23107 0.23611 0.23923 Eigenvalues --- 0.24375 0.24550 0.24681 0.24867 0.25020 Eigenvalues --- 0.25065 0.25354 0.25617 0.25815 0.27623 Eigenvalues --- 0.27753 0.29398 0.30379 0.30876 0.31270 Eigenvalues --- 0.33469 0.33964 0.34259 0.34571 0.34603 Eigenvalues --- 0.34686 0.34758 0.35003 0.35386 0.35483 Eigenvalues --- 0.35501 0.35521 0.35551 0.35587 0.35629 Eigenvalues --- 0.35833 0.35974 0.36159 0.36539 0.37461 Eigenvalues --- 0.38904 0.40001 0.40405 0.42553 0.42709 Eigenvalues --- 0.43431 0.43693 0.45672 0.45862 0.45931 Eigenvalues --- 0.46940 0.47008 0.47293 0.47553 0.48081 Eigenvalues --- 0.48539 0.49926 0.50027 0.51782 0.52544 Eigenvalues --- 0.52925 0.53714 0.54436 0.56355 0.60102 Eigenvalues --- 0.64605 0.67994 1.30077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.77059887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32356564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.125726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963083 7.947398 6.664891 2 9 0 -2.011503 10.803158 2.889750 3 9 0 2.350418 9.529469 -0.057396 4 8 0 1.107012 8.410661 4.442205 5 7 0 1.134187 11.170669 5.057519 6 7 0 2.182727 10.901376 5.860932 7 7 0 2.701785 12.555550 4.412731 8 7 0 -0.483070 7.355956 6.490664 9 7 0 3.712722 4.225091 12.039384 10 6 0 3.095513 11.755971 5.439340 11 6 0 1.462254 12.152950 4.199081 12 6 0 -0.086743 10.392932 5.137928 13 6 0 -0.045001 9.172804 4.182694 14 6 0 -1.330258 8.307958 4.366109 15 6 0 -1.303604 7.079386 3.446940 16 6 0 -1.463263 7.860822 5.798734 17 6 0 -2.194726 7.255874 8.035793 18 6 0 -0.876012 7.013126 7.769655 19 6 0 2.938107 4.698363 11.320511 20 6 0 0.107471 6.424449 8.696811 21 6 0 -0.142997 6.372031 10.074290 22 6 0 0.779607 5.803860 10.938403 23 6 0 1.975783 5.285816 10.427677 24 6 0 2.242422 5.340282 9.055339 25 6 0 1.310184 5.907542 8.199279 26 6 0 0.061072 9.664473 2.744108 27 6 0 1.175280 9.353173 1.965811 28 6 0 1.265829 9.842503 0.671813 29 6 0 0.286635 10.641038 0.103433 30 6 0 -0.829850 10.957642 0.870897 31 6 0 -0.920231 10.467519 2.162860 32 1 0 4.075935 11.808728 5.890983 33 1 0 0.774612 12.537105 3.457968 34 1 0 0.973767 7.975249 5.303778 35 1 0 -2.195510 8.928257 4.118770 36 1 0 -2.751247 7.051336 8.938338 37 1 0 -1.057099 6.792577 10.479332 38 1 0 0.584402 5.766413 12.004038 39 1 0 3.171422 4.937537 8.667892 40 1 0 1.505826 5.947220 7.134015 41 1 0 1.965591 8.736355 2.373605 42 1 0 0.400000 11.002674 -0.911402 43 1 0 -1.629121 11.578464 0.483703 44 1 0 -0.935002 11.038169 4.903703 45 1 0 -0.171305 10.052899 6.171597 46 1 0 -0.415677 6.478944 3.655519 47 1 0 -2.191473 6.465207 3.611169 48 1 0 -1.283148 7.386033 2.398771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828309 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660539 4.226026 4.800437 0.000000 5 N 5.455341 3.837923 5.507732 2.827895 0.000000 6 N 5.987628 5.140927 6.077570 3.061635 1.348119 7 N 7.641860 5.254088 5.409497 4.441202 2.188838 8 N 2.555509 5.214010 7.458545 2.799455 4.384228 9 N 9.343828 12.639365 13.278719 9.056813 10.180193 10 C 7.260427 5.787044 5.977171 4.017401 2.082106 11 C 6.584110 3.950098 5.078295 3.766965 1.345147 12 C 4.072540 2.987858 5.803164 2.416294 1.449831 13 C 4.022204 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723242 3.831196 5.624513 2.928125 5.027463 16 C 1.734123 4.173739 7.184901 2.957839 4.272146 17 C 1.716959 6.252884 9.556531 5.014867 5.939478 18 C 2.539534 6.282289 8.832019 4.117938 5.355534 19 C 8.188716 11.525836 12.375045 8.027775 9.185310 20 C 3.984517 7.575296 9.555527 4.800604 6.068376 21 C 4.696665 8.645451 10.901266 6.118736 7.058761 22 C 6.071687 9.877454 11.715596 7.007367 7.969514 23 C 6.755366 10.156764 11.317495 6.807738 8.011140 24 C 6.293535 9.271105 10.030099 5.656624 7.155708 25 C 4.977567 7.949325 9.075964 4.519125 6.132058 26 C 5.240840 2.369259 3.620463 2.355752 2.961769 27 C 6.417446 3.621010 2.346358 2.650569 3.586592 28 C 7.575758 4.072224 1.343901 4.036242 4.584297 29 C 7.801866 3.615423 2.349607 4.946973 5.053892 30 C 6.868961 2.344342 3.607701 4.795079 4.629323 31 C 5.549103 1.353477 4.062834 3.679102 3.618578 32 H 8.065766 6.861157 6.599670 4.739232 3.123406 33 H 6.732023 3.330448 4.887415 4.255203 2.134246 34 H 4.165597 4.768275 5.749170 0.974499 3.208907 35 H 2.834429 2.249356 6.202199 3.358447 4.122686 36 H 2.452827 7.156033 10.634442 6.078580 6.864856 37 H 4.417731 8.636979 11.407208 6.614264 7.305168 38 H 6.771102 10.732090 12.757648 8.027857 8.818296 39 H 7.120634 9.729088 9.893965 5.846436 7.485790 40 H 4.918530 7.346123 8.078504 3.670618 5.633326 41 H 6.582509 4.511692 2.585901 2.263259 3.717595 42 H 8.834323 4.505986 2.589167 5.989950 6.016251 43 H 7.291858 2.556634 4.508647 5.761175 5.359288 44 H 4.094846 2.295669 6.138621 3.359554 2.079124 45 H 3.531360 3.836631 6.740432 2.705889 2.048142 46 H 4.207369 4.672461 5.544612 2.582438 5.136143 47 H 3.481019 4.401211 6.593697 3.918599 5.940817 48 H 4.619209 3.528216 4.881586 3.307318 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480294 6.441808 0.000000 9 N 9.224258 11.339505 7.628583 0.000000 10 C 1.319565 1.359512 5.768160 10.032731 0.000000 11 C 2.201651 1.320671 5.660988 11.374792 2.088868 12 C 2.435517 3.602599 3.348162 10.005413 3.474979 13 C 3.281342 4.363567 2.969775 10.016382 4.256141 14 C 4.615341 5.856756 2.477452 10.048910 5.712099 15 C 5.708718 6.853048 3.164494 10.350876 6.722524 16 C 4.747849 6.427216 1.301705 8.885667 6.006978 17 C 6.097688 8.073969 2.308075 7.753215 7.414788 18 C 5.302602 7.401894 1.381215 6.860045 6.610443 19 C 8.297889 10.464638 6.488041 1.157927 9.188187 20 C 5.691376 7.916704 2.466481 5.385889 6.925651 21 C 6.608808 8.853358 3.731774 4.830892 7.807530 22 C 7.330356 9.584596 4.877062 3.508253 8.427973 23 C 7.241028 9.463386 5.082470 2.596092 8.246223 24 C 6.413545 8.592142 4.250742 3.508555 7.413790 25 C 5.582792 7.776279 2.869325 4.832105 6.708859 26 C 3.968115 4.256289 4.434188 11.372052 4.565793 27 C 4.310899 4.309624 5.216637 11.585021 4.639627 28 C 5.374837 4.839118 6.565104 12.913724 5.453294 29 C 6.067268 5.297958 7.223637 13.977460 6.132273 30 C 5.829171 5.250747 6.683875 13.809320 6.075893 31 C 4.846887 4.747715 5.348161 12.568926 5.340564 32 H 2.099626 2.152036 6.400884 9.769663 1.080737 33 H 3.229959 2.150793 6.133785 12.302958 3.150014 34 H 3.214688 4.975859 1.978534 8.181317 4.337515 35 H 5.108550 6.101407 3.321214 10.943633 6.142865 36 H 6.974046 8.972906 3.350899 7.706299 8.280167 37 H 6.979134 9.173043 4.068953 5.637104 8.202499 38 H 8.164571 10.402097 5.836389 3.487595 9.234486 39 H 6.665127 8.738482 4.893300 3.488200 7.544558 40 H 5.159708 7.246084 2.520743 5.647899 6.256246 41 H 4.110464 4.391613 4.985140 10.808851 4.448992 42 H 7.003776 6.004668 8.298731 14.987749 6.940113 43 H 6.625951 5.928635 7.431459 14.701740 6.849234 44 H 3.264235 3.971111 4.035020 10.905839 4.128825 45 H 2.521485 4.196608 2.733588 9.136736 3.756162 46 H 5.583319 6.871469 2.968457 9.613153 6.584640 47 H 6.623794 7.853582 3.464616 10.531498 7.699780 48 H 6.029634 6.830786 4.169487 11.308921 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827241 3.914049 2.551042 1.534591 0.000000 16 C 5.435062 2.956865 2.518799 1.506664 2.483359 17 C 7.216316 4.762599 4.810645 3.914175 4.677908 18 C 6.680889 4.355688 4.268615 3.669749 4.344317 19 C 10.414594 8.933205 8.936888 8.922546 9.254972 20 C 7.408153 5.334062 5.287150 4.936563 5.475512 21 C 8.397258 6.366983 6.524173 6.143349 6.765289 22 C 9.284148 7.446855 7.594034 7.342825 7.879642 23 C 9.285292 7.636628 7.628371 7.536966 7.918457 24 C 8.402639 6.804439 6.607813 6.600001 6.859513 25 C 7.418209 5.607316 5.350833 5.237091 5.548859 26 C 3.205117 2.506567 1.523982 2.531170 3.006491 27 C 3.592854 3.568772 2.536965 3.623759 3.675420 28 C 4.221181 4.698788 3.806975 4.768891 4.683815 29 C 4.521315 5.054415 4.348111 5.121330 5.137438 30 C 4.214180 4.367913 3.843129 4.414493 4.679884 31 C 3.558526 3.090517 2.553830 3.112256 3.643526 32 H 3.132467 4.460881 5.181549 6.618728 7.568319 33 H 1.081515 2.856865 3.537727 4.810498 5.840017 34 H 4.348811 2.645256 1.931025 2.509672 3.071944 35 H 4.876918 2.762400 2.165313 1.092982 2.159902 36 H 8.138833 5.719174 5.868606 4.950109 5.679076 37 H 8.632630 6.514195 6.807163 6.304165 7.042554 38 H 10.123034 8.306538 8.554125 8.274257 8.860722 39 H 8.657581 7.268949 6.957001 7.080268 7.202202 40 H 6.864897 5.126889 4.638938 4.612782 4.771710 41 H 3.906255 3.820707 2.739666 3.875077 3.819061 42 H 5.344956 6.099434 5.431047 6.173120 6.106521 43 H 4.867306 5.044426 4.688195 5.085136 5.397077 44 H 2.736067 1.091209 2.188960 2.810568 4.234382 45 H 3.312031 1.091441 2.178590 2.765462 4.188990 46 H 6.001369 4.198218 2.769873 2.164876 1.091994 47 H 6.785704 4.710404 3.502152 2.169644 1.092016 48 H 5.788078 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539919 4.939358 3.765106 2.455004 2.421152 25 C 4.155710 3.758873 2.487237 3.722141 1.400446 26 C 3.861023 6.236338 5.758810 10.319606 6.777506 27 C 4.886750 7.252606 6.585456 10.596472 7.417817 28 C 6.136800 8.537815 7.935504 11.943762 8.799175 29 C 6.574816 8.974343 8.560634 12.967981 9.573812 30 C 5.854493 8.179347 7.946962 12.750314 9.092488 31 C 4.506588 6.813982 6.585662 11.490540 7.752104 32 H 6.802733 8.040515 7.144857 9.018410 7.253401 33 H 5.688136 7.593738 7.199274 11.311329 8.078064 34 H 2.489416 4.245086 3.229228 7.127249 3.829898 35 H 2.120821 4.259100 4.328714 9.803627 5.703616 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818103 2.734908 2.724662 4.588571 2.160815 38 H 6.861871 5.068433 4.649419 2.673550 3.405616 39 H 6.185303 5.879608 4.636445 2.673579 3.405810 40 H 3.776286 4.027389 2.685768 4.597589 2.150692 41 H 4.924948 7.180560 6.337317 9.863990 6.984301 42 H 7.639955 10.041086 9.638747 13.993070 10.647229 43 H 6.488292 8.720021 8.631024 13.624675 9.850623 44 H 3.343004 5.069778 4.941471 9.816799 6.063071 45 H 2.571650 3.923367 3.505798 8.053000 4.429455 46 H 2.756882 4.791183 4.174131 8.553972 5.068657 47 H 2.695083 4.494715 4.395869 9.426998 5.581269 48 H 3.437676 5.711736 5.399187 10.229370 6.521026 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038246 9.086644 9.048535 7.955410 6.740452 27 C 8.739136 9.657204 9.422705 8.216051 7.123672 28 C 10.121045 11.043093 10.790936 9.565941 8.494035 29 C 10.854815 11.875937 11.752516 10.585827 9.433788 30 C 10.305438 11.423944 11.461816 10.391279 9.153603 31 C 8.942475 10.082129 10.175664 9.154081 7.887110 32 H 8.053392 8.508858 8.218309 7.430727 6.913870 33 H 9.089877 10.064468 10.129207 9.234678 8.168107 34 H 5.155119 6.041657 5.872939 4.756757 3.573865 35 H 6.798185 8.069732 8.394603 7.545762 6.169697 36 H 2.924860 4.245396 5.261179 5.279974 4.283654 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326868 9.130271 8.762100 7.500368 6.509241 42 H 11.934116 12.945642 12.796103 11.610044 10.478230 43 H 11.013395 12.183955 12.307533 11.286129 10.016436 44 H 7.009642 8.170402 8.489789 7.732918 6.498078 45 H 5.364756 6.456082 6.741608 6.029163 4.846678 46 H 6.425450 7.411129 7.280436 6.125365 4.893960 47 H 6.780625 7.934296 8.076000 7.110828 5.798564 48 H 7.825710 8.926564 8.915990 7.805424 6.523588 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463564 6.245196 7.015556 7.070526 33 H 3.044791 3.538997 3.907024 3.884083 3.429569 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742968 4.022190 4.969730 5.021712 4.065970 36 H 7.287393 8.326596 9.605360 10.008508 9.167038 37 H 8.326571 9.166254 10.530217 11.147895 10.474800 38 H 10.060569 10.676141 12.062262 12.863710 12.365104 39 H 8.192034 8.270448 9.572213 10.686528 10.632261 40 H 5.930983 6.198396 7.549230 8.540927 8.353823 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990454 4.917537 4.969176 4.034981 45 H 3.457247 4.471191 5.688343 6.113774 5.417533 46 H 3.347470 3.694246 4.800364 5.516665 5.290028 47 H 4.007625 4.731023 5.656755 5.990225 5.435539 48 H 2.667860 3.178201 3.938770 4.281105 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376474 0.000000 33 H 2.972034 4.165192 0.000000 34 H 4.434412 4.966268 4.925161 0.000000 35 H 2.796650 7.125228 4.720388 3.515222 0.000000 36 H 7.805769 8.861690 8.518203 5.285770 5.201914 37 H 9.093275 8.518378 9.254962 5.684144 6.805429 38 H 11.009682 9.277381 10.904758 7.065694 8.938826 39 H 9.467723 7.466099 9.520580 5.037325 8.088530 40 H 7.143615 6.519805 7.581199 2.783119 5.628336 41 H 3.371841 5.124937 4.127951 3.185736 4.516324 42 H 3.388286 7.773973 4.646096 6.937073 6.028474 43 H 2.134547 7.863801 3.942484 6.556776 4.534105 44 H 2.799658 5.165072 2.694390 3.631107 2.580064 45 H 4.099119 4.604424 3.798660 2.526050 3.094564 46 H 4.288513 7.319732 6.177146 2.624165 3.062930 47 H 4.442089 8.545828 6.759370 3.894085 2.514814 48 H 3.111739 7.776603 5.647108 3.725576 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304725 0.000000 38 H 4.709150 2.464196 0.000000 39 H 6.294386 4.960129 4.302276 0.000000 40 H 4.753664 4.298181 4.959722 2.479204 0.000000 41 H 8.257334 8.866665 10.172191 7.450040 5.536440 42 H 11.070718 12.230980 13.937755 11.671741 9.566044 43 H 9.655822 11.097051 13.091896 11.581368 9.260964 44 H 5.955825 7.009108 8.973001 8.261329 6.070395 45 H 4.829113 5.474570 7.277528 6.600927 4.538239 46 H 5.804368 6.861065 8.438342 6.353511 4.009343 47 H 5.388471 6.968906 8.867584 7.527607 5.133106 48 H 6.710683 8.105477 9.918269 8.070949 5.680765 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966485 4.506676 0.000000 45 H 4.552401 7.169194 6.066689 1.778073 0.000000 46 H 3.522733 6.479678 6.126824 4.755439 4.377616 47 H 4.896004 6.910715 6.020189 4.915420 4.848547 48 H 3.518282 5.183659 4.622084 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358990 0.0722502 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936172387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000039 -0.000008 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 3.44D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000108 -0.000002913 -0.000001233 2 9 -0.000000993 -0.000001329 -0.000000275 3 9 0.000001047 0.000002907 0.000000898 4 8 0.000000419 0.000000858 0.000000261 5 7 -0.000001973 0.000000846 0.000000732 6 7 -0.000001994 0.000001340 0.000001224 7 7 -0.000003080 0.000002152 0.000001658 8 7 0.000000616 -0.000001011 -0.000000599 9 7 0.000001265 0.000001199 0.000000146 10 6 -0.000002593 0.000002247 0.000001745 11 6 -0.000002537 0.000001270 0.000001186 12 6 -0.000001465 -0.000000327 0.000000273 13 6 -0.000000084 -0.000000001 -0.000000006 14 6 0.000000548 -0.000001121 -0.000000596 15 6 0.000001847 -0.000000878 -0.000000883 16 6 0.000000341 -0.000001498 -0.000000767 17 6 0.000000179 -0.000002565 -0.000001133 18 6 0.000000439 -0.000001544 -0.000000686 19 6 0.000001199 0.000000786 0.000000044 20 6 0.000000644 -0.000000916 -0.000000564 21 6 0.000000192 -0.000001428 -0.000000661 22 6 0.000000312 -0.000000891 -0.000000468 23 6 0.000000952 0.000000187 -0.000000183 24 6 0.000001385 0.000000741 -0.000000133 25 6 0.000001191 0.000000192 -0.000000288 26 6 -0.000000006 0.000000409 0.000000126 27 6 0.000000456 0.000001509 0.000000504 28 6 0.000000544 0.000001829 0.000000652 29 6 0.000000076 0.000001188 0.000000441 30 6 -0.000000461 0.000000098 0.000000166 31 6 -0.000000422 -0.000000316 0.000000074 32 1 -0.000002797 0.000002949 0.000002026 33 1 -0.000002539 0.000000783 0.000001120 34 1 0.000000513 0.000000562 0.000000073 35 1 0.000000126 -0.000001764 -0.000000753 36 1 0.000000045 -0.000003283 -0.000001358 37 1 -0.000000281 -0.000002281 -0.000000869 38 1 0.000000035 -0.000001313 -0.000000541 39 1 0.000001852 0.000001570 0.000000129 40 1 0.000001536 0.000000589 -0.000000187 41 1 0.000000860 0.000002048 0.000000595 42 1 0.000000122 0.000001506 0.000000579 43 1 -0.000000827 -0.000000462 0.000000028 44 1 -0.000001831 -0.000000908 0.000000155 45 1 -0.000001477 -0.000000564 0.000000184 46 1 0.000002259 -0.000000194 -0.000000723 47 1 0.000002295 -0.000001631 -0.000001320 48 1 0.000001953 -0.000000625 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000044 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 107 176 DE= -1.09D-11 DEPred=-1.13D-11 R= 9.70D-01 Trust test= 9.70D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00216 0.00240 0.00428 0.00596 0.00708 Eigenvalues --- 0.00738 0.01021 0.01187 0.01522 0.01630 Eigenvalues --- 0.01743 0.01831 0.01933 0.02089 0.02104 Eigenvalues --- 0.02151 0.02153 0.02177 0.02187 0.02202 Eigenvalues --- 0.02207 0.02213 0.02233 0.02236 0.02253 Eigenvalues --- 0.02268 0.02276 0.02282 0.02367 0.02428 Eigenvalues --- 0.02500 0.02969 0.03209 0.03792 0.04514 Eigenvalues --- 0.04794 0.04950 0.05190 0.05413 0.05569 Eigenvalues --- 0.05670 0.05875 0.06553 0.06966 0.07141 Eigenvalues --- 0.07688 0.08320 0.08827 0.09436 0.12810 Eigenvalues --- 0.14322 0.14826 0.15537 0.15937 0.15978 Eigenvalues --- 0.15987 0.15999 0.16001 0.16005 0.16011 Eigenvalues --- 0.16020 0.16041 0.16230 0.17310 0.17849 Eigenvalues --- 0.19068 0.20092 0.21813 0.21970 0.22125 Eigenvalues --- 0.22896 0.22959 0.23084 0.23503 0.23926 Eigenvalues --- 0.24360 0.24551 0.24680 0.24880 0.25020 Eigenvalues --- 0.25071 0.25347 0.25616 0.25809 0.27622 Eigenvalues --- 0.27782 0.29400 0.30389 0.30914 0.31300 Eigenvalues --- 0.33466 0.33964 0.34251 0.34570 0.34606 Eigenvalues --- 0.34691 0.34770 0.35005 0.35386 0.35483 Eigenvalues --- 0.35501 0.35521 0.35551 0.35587 0.35628 Eigenvalues --- 0.35836 0.35977 0.36158 0.36542 0.37459 Eigenvalues --- 0.38922 0.40021 0.40422 0.42554 0.42708 Eigenvalues --- 0.43527 0.43694 0.45671 0.45865 0.45947 Eigenvalues --- 0.46969 0.47014 0.47292 0.47551 0.48081 Eigenvalues --- 0.48565 0.49936 0.50059 0.51826 0.52576 Eigenvalues --- 0.52932 0.53721 0.54412 0.56348 0.60114 Eigenvalues --- 0.64601 0.67989 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.90870300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15693724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 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0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000027 0.000004 NO Predicted change in Energy=-1.590624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947456 6.664913 2 9 0 -2.011504 10.803145 2.889741 3 9 0 2.350429 9.529467 -0.057392 4 8 0 1.107021 8.410671 4.442211 5 7 0 1.134176 11.170688 5.057507 6 7 0 2.182723 10.901408 5.860914 7 7 0 2.701752 12.555591 4.412712 8 7 0 -0.483067 7.355949 6.490667 9 7 0 3.712699 4.225020 12.039372 10 6 0 3.095496 11.756016 5.439317 11 6 0 1.462225 12.152975 4.199068 12 6 0 -0.086746 10.392938 5.137924 13 6 0 -0.044995 9.172807 4.182696 14 6 0 -1.330249 8.307955 4.366113 15 6 0 -1.303585 7.079376 3.446954 16 6 0 -1.463255 7.860833 5.798742 17 6 0 -2.194710 7.255928 8.035814 18 6 0 -0.876005 7.013143 7.769666 19 6 0 2.938089 4.698308 11.320503 20 6 0 0.107473 6.424448 8.696817 21 6 0 -0.142998 6.372018 10.074295 22 6 0 0.779600 5.803830 10.938403 23 6 0 1.975772 5.285780 10.427673 24 6 0 2.242413 5.340258 9.055336 25 6 0 1.310181 5.907535 8.199281 26 6 0 0.061077 9.664469 2.744107 27 6 0 1.175288 9.353172 1.965813 28 6 0 1.265836 9.842497 0.671813 29 6 0 0.286639 10.641025 0.103428 30 6 0 -0.829848 10.957626 0.870889 31 6 0 -0.920229 10.467508 2.162854 32 1 0 4.075919 11.808786 5.890956 33 1 0 0.774574 12.537122 3.457960 34 1 0 0.973773 7.975253 5.303782 35 1 0 -2.195503 8.928248 4.118766 36 1 0 -2.751227 7.051416 8.938367 37 1 0 -1.057097 6.792565 10.479341 38 1 0 0.584392 5.766373 12.004037 39 1 0 3.171410 4.937509 8.667886 40 1 0 1.505825 5.947222 7.134018 41 1 0 1.965602 8.736360 2.373611 42 1 0 0.400004 11.002657 -0.911408 43 1 0 -1.629122 11.578442 0.483691 44 1 0 -0.935013 11.038165 4.903702 45 1 0 -0.171298 10.052908 6.171595 46 1 0 -0.415655 6.478940 3.655542 47 1 0 -2.191451 6.465193 3.611185 48 1 0 -1.283127 7.386014 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828286 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660531 4.226026 4.800438 0.000000 5 N 5.455304 3.837916 5.507729 2.827901 0.000000 6 N 5.987601 5.140921 6.077557 3.061638 1.348120 7 N 7.641822 5.254073 5.409500 4.441216 2.188838 8 N 2.555509 5.214014 7.458549 2.799462 4.384250 9 N 9.343829 12.639381 13.278728 9.056824 10.180251 10 C 7.260396 5.787033 5.977162 4.017411 2.082106 11 C 6.584068 3.950085 5.078302 3.766979 1.345147 12 C 4.072503 2.987857 5.803164 2.416294 1.449831 13 C 4.022189 2.863021 4.882992 1.405468 2.479369 14 C 2.842626 2.978213 5.882761 2.440620 3.840138 15 C 3.723264 3.831200 5.624518 2.928123 5.027464 16 C 1.734123 4.173735 7.184903 2.957839 4.272144 17 C 1.716959 6.252870 9.556530 5.014862 5.939456 18 C 2.539534 6.282288 8.832021 4.117940 5.355541 19 C 8.188716 11.525851 12.375053 8.027785 9.185364 20 C 3.984517 7.575300 9.555531 4.800609 6.068401 21 C 4.696665 8.645462 10.901273 6.118743 7.058794 22 C 6.071687 9.877468 11.715605 7.007377 7.969556 23 C 6.755367 10.156776 11.317502 6.807747 8.011187 24 C 6.293536 9.271112 10.030103 5.656631 7.155749 25 C 4.977568 7.949327 9.075966 4.519130 6.132088 26 C 5.240828 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650569 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584292 29 C 7.801856 3.615424 2.349607 4.946973 5.053886 30 C 6.868947 2.344342 3.607701 4.795079 4.629315 31 C 5.549087 1.353477 4.062834 3.679102 3.618571 32 H 8.065740 6.861146 6.599656 4.739241 3.123406 33 H 6.731977 3.330432 4.887434 4.255217 2.134246 34 H 4.165589 4.768275 5.749170 0.974499 3.208923 35 H 2.834425 2.249355 6.202197 3.358447 4.122685 36 H 2.452826 7.156014 10.634440 6.078574 6.864825 37 H 4.417730 8.636994 11.407217 6.614273 7.305198 38 H 6.771101 10.732108 12.757658 8.027868 8.818343 39 H 7.120636 9.729093 9.893967 5.846442 7.485833 40 H 4.918532 7.346120 8.078503 3.670619 5.633349 41 H 6.582506 4.511691 2.585901 2.263259 3.717596 42 H 8.834314 4.505986 2.589167 5.989950 6.016244 43 H 7.291842 2.556634 4.508647 5.761175 5.359279 44 H 4.094794 2.295671 6.138628 3.359554 2.079124 45 H 3.531323 3.836636 6.740429 2.705884 2.048142 46 H 4.207391 4.672465 5.544620 2.582436 5.136145 47 H 3.481055 4.401214 6.593702 3.918597 5.940818 48 H 4.619228 3.528223 4.881589 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480324 6.441835 0.000000 9 N 9.224333 11.339592 7.628584 0.000000 10 C 1.319565 1.359512 5.768192 10.032823 0.000000 11 C 2.201651 1.320671 5.661010 11.374860 2.088868 12 C 2.435517 3.602599 3.348176 10.005446 3.474979 13 C 3.281343 4.363572 2.969783 10.016397 4.256143 14 C 4.615345 5.856758 2.477451 10.048909 5.712102 15 C 5.708720 6.853054 3.164480 10.350849 6.722528 16 C 4.747854 6.427217 1.301705 8.885667 6.006983 17 C 6.097675 8.073948 2.308074 7.753216 7.414774 18 C 5.302618 7.401906 1.381215 6.860045 6.610461 19 C 8.297960 10.464718 6.488041 1.157927 9.188273 20 C 5.691413 7.916739 2.466481 5.385890 6.925691 21 C 6.608853 8.853401 3.731777 4.830892 7.807580 22 C 7.330413 9.584654 4.877065 3.508253 8.428039 23 C 7.241091 9.463454 5.082471 2.596092 8.246298 24 C 6.413602 8.592205 4.250739 3.508555 7.413858 25 C 5.582836 7.776325 2.869321 4.832105 6.708910 26 C 3.968109 4.256289 4.434193 11.372066 4.565789 27 C 4.310891 4.309628 5.216641 11.585032 4.639622 28 C 5.374825 4.839117 6.565107 12.913735 5.453284 29 C 6.067255 5.297948 7.223641 13.977473 6.132259 30 C 5.829159 5.250733 6.683879 13.809334 6.075878 31 C 4.846879 4.747705 5.348166 12.568941 5.340554 32 H 2.099626 2.152036 6.400919 9.769772 1.080737 33 H 3.229959 2.150793 6.133802 12.303017 3.150013 34 H 3.214707 4.975883 1.978539 8.181328 4.337539 35 H 5.108552 6.101404 3.321216 10.943637 6.142866 36 H 6.974024 8.972874 3.350899 7.706301 8.280143 37 H 6.979175 9.173080 4.068960 5.637104 8.202543 38 H 8.164632 10.402159 5.836392 3.487595 9.234555 39 H 6.665185 8.738551 4.893296 3.488201 7.544631 40 H 5.159743 7.246122 2.520735 5.647899 6.256289 41 H 4.110458 4.391626 4.985144 10.808860 4.448993 42 H 7.003762 6.004656 8.298735 14.987761 6.940096 43 H 6.625939 5.928617 7.431463 14.701755 6.849217 44 H 3.264235 3.971109 4.035025 10.905868 4.128824 45 H 2.521486 4.196607 2.733604 9.136767 3.756162 46 H 5.583320 6.871479 2.968438 9.613119 6.584647 47 H 6.623797 7.853587 3.464598 10.531462 7.699785 48 H 6.029633 6.830791 4.169474 11.308895 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483360 17 C 7.216291 4.762574 4.810636 3.914175 4.677918 18 C 6.680895 4.355687 4.268616 3.669748 4.344312 19 C 10.414656 8.933236 8.936902 8.922544 9.254947 20 C 7.408179 5.334074 5.287155 4.936562 5.475498 21 C 8.397291 6.367003 6.524184 6.143351 6.765277 22 C 9.284194 7.446880 7.594047 7.342827 7.879625 23 C 9.285344 7.636654 7.628383 7.536964 7.918435 24 C 8.402687 6.804460 6.607821 6.599997 6.859489 25 C 7.418244 5.607330 5.350837 5.237086 5.548837 26 C 3.205119 2.506567 1.523982 2.531170 3.006494 27 C 3.592862 3.568772 2.536965 3.623760 3.675423 28 C 4.221185 4.698788 3.806975 4.768891 4.683820 29 C 4.521312 5.054415 4.348111 5.121330 5.137443 30 C 4.214170 4.367913 3.843128 4.414493 4.679889 31 C 3.558518 3.090518 2.553830 3.112256 3.643531 32 H 3.132467 4.460881 5.181552 6.618733 7.568324 33 H 1.081515 2.856865 3.537733 4.810496 5.840022 34 H 4.348831 2.645261 1.931025 2.509668 3.071932 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138798 5.719143 5.868594 4.950109 5.679090 37 H 8.632659 6.514215 6.807175 6.304171 7.042548 38 H 10.123083 8.306566 8.554140 8.274260 8.860706 39 H 8.657633 7.268969 6.957007 7.080261 7.202174 40 H 6.864925 5.126895 4.638938 4.612773 4.771687 41 H 3.906269 3.820707 2.739667 3.875077 3.819063 42 H 5.344952 6.099434 5.431046 6.173121 6.106527 43 H 4.867293 5.044426 4.688195 5.085136 5.397082 44 H 2.736066 1.091209 2.188960 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188990 46 H 6.001377 4.198216 2.769873 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788083 4.239790 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455046 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765106 2.455004 2.421152 25 C 4.155708 3.758876 2.487237 3.722141 1.400446 26 C 3.861021 6.236330 5.758810 10.319618 6.777510 27 C 4.886750 7.252602 6.585457 10.596483 7.417821 28 C 6.136801 8.537812 7.935505 11.943772 8.799179 29 C 6.574815 8.974337 8.560635 12.967992 9.573816 30 C 5.854491 8.179338 7.946961 12.750327 9.092492 31 C 4.506586 6.813972 6.585661 11.490553 7.752108 32 H 6.802741 8.040505 7.144879 9.018510 7.253449 33 H 5.688130 7.593708 7.199275 11.311383 8.078083 34 H 2.489414 4.245081 3.229229 7.127260 3.829903 35 H 2.120821 4.259099 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818108 2.734902 2.724663 4.588570 2.160816 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185300 5.879611 4.636446 2.673580 3.405810 40 H 3.776282 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337319 9.863999 6.984305 42 H 7.639954 10.041081 9.638748 13.993081 10.647232 43 H 6.488289 8.720010 8.631023 13.624689 9.850627 44 H 3.342990 5.069742 4.941461 9.816824 6.063076 45 H 2.571646 3.923341 3.505797 8.053029 4.429467 46 H 2.756882 4.791193 4.174124 8.553939 5.068638 47 H 2.695085 4.494732 4.395863 9.426964 5.581251 48 H 3.437677 5.711745 5.399182 10.229346 6.521013 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086655 9.048545 7.955416 6.740455 27 C 8.739144 9.657214 9.422714 8.216056 7.123674 28 C 10.121053 11.043103 10.790944 9.565946 8.494037 29 C 10.854824 11.875948 11.752525 10.585832 9.433790 30 C 10.305448 11.423956 11.461826 10.391284 9.153604 31 C 8.942485 10.082142 10.175675 9.154087 7.887112 32 H 8.053449 8.508933 8.218396 7.430808 6.913930 33 H 9.089903 10.064506 10.129252 9.234719 8.168135 34 H 5.155127 6.041667 5.872949 4.756764 3.573869 35 H 6.798192 8.069738 8.394607 7.545760 6.169695 36 H 2.924854 4.245392 5.261181 5.279980 4.283661 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130279 8.762108 7.500373 6.509244 42 H 11.934125 12.945652 12.796112 11.610048 10.478232 43 H 11.013406 12.183968 12.307544 11.286134 10.016437 44 H 7.009655 8.170422 8.489810 7.732933 6.498085 45 H 5.364776 6.456108 6.741634 6.029182 4.846691 46 H 6.425432 7.411105 7.280407 6.125333 4.893933 47 H 6.780607 7.934272 8.075969 7.110796 5.798538 48 H 7.825700 8.926549 8.915968 7.805399 6.523567 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463556 6.245183 7.015539 7.070509 33 H 3.044799 3.539013 3.907039 3.884089 3.429564 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022188 4.969728 5.021710 4.065967 36 H 7.287384 8.326591 9.605354 10.008500 9.167026 37 H 8.326583 9.166264 10.530228 11.147907 10.474813 38 H 10.060583 10.676153 12.062274 12.863724 12.365119 39 H 8.192038 8.270452 9.572215 10.686531 10.632265 40 H 5.930981 6.198394 7.549228 8.540924 8.353819 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969183 4.034987 45 H 3.457247 4.471189 5.688341 6.113774 5.417535 46 H 3.347474 3.694251 4.800371 5.516673 5.290035 47 H 4.007627 4.731025 5.656759 5.990230 5.435544 48 H 2.667863 3.178204 3.938775 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966292 4.925179 0.000000 35 H 2.796647 7.125229 4.720381 3.515220 0.000000 36 H 7.805755 8.861671 8.518163 5.285765 5.201911 37 H 9.093288 8.518427 9.254985 5.684153 6.805440 38 H 11.009698 9.277461 10.904800 7.065705 8.938835 39 H 9.467727 7.466186 9.520624 5.037330 8.088526 40 H 7.143612 6.519856 7.581221 2.783119 5.628329 41 H 3.371841 5.124935 4.127972 3.185735 4.516323 42 H 3.388286 7.773953 4.646101 6.937072 6.028472 43 H 2.134547 7.863782 3.942473 6.556776 4.534102 44 H 2.799663 5.165072 2.694388 3.631110 2.580061 45 H 4.099121 4.604425 3.798659 2.526052 3.094571 46 H 4.288518 7.319739 6.177156 2.624150 3.062930 47 H 4.442093 8.545833 6.759371 3.894074 2.514814 48 H 3.111746 7.776604 5.647115 3.725564 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709143 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959722 2.479203 0.000000 41 H 8.257332 8.866674 10.172201 7.450044 5.536439 42 H 11.070710 12.230992 13.937769 11.671743 9.566041 43 H 9.655808 11.097064 13.091912 11.581371 9.260960 44 H 5.955781 7.009121 8.973024 8.261344 6.070396 45 H 4.829080 5.474591 7.277557 6.600945 4.538244 46 H 5.804384 6.861053 8.438319 6.353476 4.009315 47 H 5.388495 6.968895 8.867560 7.527571 5.133079 48 H 6.710696 8.105473 9.918255 8.070920 5.680742 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966492 4.506681 0.000000 45 H 4.552397 7.169194 6.066692 1.778073 0.000000 46 H 3.522737 6.479687 6.126831 4.755436 4.377611 47 H 4.896006 6.910721 6.020194 4.915416 4.848547 48 H 3.518282 5.183667 4.622093 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931520911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000050 0.000010 -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 3.55D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1617 1398. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000040 -0.000003039 -0.000001270 2 9 -0.000001037 -0.000001288 -0.000000241 3 9 0.000000977 0.000002893 0.000000939 4 8 0.000000348 0.000000888 0.000000220 5 7 -0.000002053 0.000000527 0.000001085 6 7 -0.000002266 0.000001569 0.000000893 7 7 -0.000002654 0.000002193 0.000001659 8 7 0.000000656 -0.000000808 -0.000000310 9 7 0.000001243 0.000001314 0.000000120 10 6 -0.000002620 0.000002206 0.000001734 11 6 -0.000002611 0.000001084 0.000001333 12 6 -0.000001239 -0.000000145 0.000000333 13 6 0.000000020 0.000000005 0.000000052 14 6 0.000000553 -0.000001084 -0.000000645 15 6 0.000001913 -0.000000927 -0.000000889 16 6 0.000000455 -0.000001548 -0.000000685 17 6 0.000000212 -0.000002785 -0.000001150 18 6 0.000000513 -0.000001433 -0.000000984 19 6 0.000001427 0.000000585 0.000000227 20 6 0.000000571 -0.000000955 -0.000000465 21 6 0.000000220 -0.000001415 -0.000000795 22 6 0.000000292 -0.000000845 -0.000000430 23 6 0.000000786 0.000000303 -0.000000258 24 6 0.000001407 0.000000760 -0.000000294 25 6 0.000001098 0.000000156 -0.000000229 26 6 -0.000000033 0.000000403 0.000000258 27 6 0.000000519 0.000001469 0.000000428 28 6 0.000000569 0.000001856 0.000000521 29 6 0.000000033 0.000001182 0.000000556 30 6 -0.000000414 0.000000100 0.000000108 31 6 -0.000000441 -0.000000236 -0.000000038 32 1 -0.000002800 0.000002945 0.000001986 33 1 -0.000002662 0.000000836 0.000000987 34 1 0.000000493 0.000000565 0.000000108 35 1 0.000000087 -0.000001735 -0.000000770 36 1 0.000000030 -0.000003340 -0.000001376 37 1 -0.000000278 -0.000002265 -0.000000867 38 1 0.000000074 -0.000001298 -0.000000529 39 1 0.000001857 0.000001570 0.000000169 40 1 0.000001515 0.000000567 -0.000000180 41 1 0.000000874 0.000002007 0.000000601 42 1 0.000000130 0.000001506 0.000000595 43 1 -0.000000786 -0.000000456 0.000000046 44 1 -0.000001846 -0.000000895 0.000000097 45 1 -0.000001520 -0.000000579 0.000000165 46 1 0.000002230 -0.000000189 -0.000000717 47 1 0.000002250 -0.000001639 -0.000001307 48 1 0.000001949 -0.000000585 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 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 0.000000433 RMS 0.000000079 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 107 177 DE= 3.77D-11 DEPred=-1.59D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00317 0.00428 0.00582 0.00708 Eigenvalues --- 0.00737 0.01022 0.01187 0.01537 0.01626 Eigenvalues --- 0.01739 0.01832 0.01932 0.02081 0.02102 Eigenvalues --- 0.02151 0.02151 0.02174 0.02189 0.02203 Eigenvalues --- 0.02207 0.02214 0.02233 0.02236 0.02252 Eigenvalues --- 0.02268 0.02275 0.02281 0.02367 0.02433 Eigenvalues --- 0.02500 0.02931 0.03176 0.03775 0.04514 Eigenvalues --- 0.04755 0.04966 0.05181 0.05410 0.05569 Eigenvalues --- 0.05670 0.05889 0.06543 0.06961 0.07117 Eigenvalues --- 0.07687 0.08262 0.08829 0.09416 0.12810 Eigenvalues --- 0.14336 0.14769 0.15536 0.15932 0.15979 Eigenvalues --- 0.15988 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16042 0.16232 0.17209 0.17850 Eigenvalues --- 0.19123 0.20101 0.21805 0.21975 0.22140 Eigenvalues --- 0.22896 0.22962 0.23098 0.23687 0.23927 Eigenvalues --- 0.24378 0.24551 0.24681 0.24879 0.25018 Eigenvalues --- 0.25072 0.25357 0.25614 0.25812 0.27623 Eigenvalues --- 0.27773 0.29395 0.30379 0.30883 0.31277 Eigenvalues --- 0.33471 0.33965 0.34257 0.34570 0.34605 Eigenvalues --- 0.34685 0.34760 0.35004 0.35384 0.35483 Eigenvalues --- 0.35501 0.35521 0.35551 0.35587 0.35624 Eigenvalues --- 0.35838 0.35975 0.36159 0.36547 0.37443 Eigenvalues --- 0.38917 0.40009 0.40470 0.42552 0.42708 Eigenvalues --- 0.43592 0.43696 0.45677 0.45867 0.45937 Eigenvalues --- 0.46967 0.47015 0.47302 0.47546 0.48081 Eigenvalues --- 0.48549 0.49936 0.50032 0.51772 0.52559 Eigenvalues --- 0.52926 0.53716 0.54446 0.56358 0.60108 Eigenvalues --- 0.64607 0.68004 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.57173730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33788215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 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-0.00000 -0.00745 D11 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07921 0.00000 0.00000 0.00000 0.00000 -3.07920 D13 0.07110 0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57202 0.00000 0.00000 -0.00000 -0.00000 -1.57202 D15 2.57298 0.00000 0.00000 -0.00000 -0.00000 2.57298 D16 0.52034 -0.00000 0.00000 -0.00000 -0.00000 0.52033 D17 1.49285 -0.00000 0.00000 -0.00001 -0.00001 1.49284 D18 -0.64534 0.00000 0.00000 -0.00001 -0.00001 -0.64535 D19 -2.69798 -0.00000 0.00000 -0.00001 -0.00001 -2.69799 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D24 0.00506 -0.00000 0.00000 0.00000 0.00000 0.00506 D25 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12764 D28 0.01258 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.962042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963086 7.947389 6.664889 2 9 0 -2.011504 10.803160 2.889750 3 9 0 2.350415 9.529467 -0.057398 4 8 0 1.107011 8.410661 4.442204 5 7 0 1.134190 11.170666 5.057520 6 7 0 2.182728 10.901372 5.860935 7 7 0 2.701793 12.555543 4.412733 8 7 0 -0.483070 7.355959 6.490665 9 7 0 3.712725 4.225097 12.039386 10 6 0 3.095517 11.755965 5.439343 11 6 0 1.462261 12.152946 4.199081 12 6 0 -0.086742 10.392933 5.137928 13 6 0 -0.045001 9.172805 4.182694 14 6 0 -1.330260 8.307960 4.366110 15 6 0 -1.303608 7.079389 3.446939 16 6 0 -1.463264 7.860823 5.798734 17 6 0 -2.194728 7.255866 8.035790 18 6 0 -0.876013 7.013125 7.769654 19 6 0 2.938109 4.698369 11.320512 20 6 0 0.107472 6.424450 8.696811 21 6 0 -0.143000 6.372026 10.074289 22 6 0 0.779605 5.803857 10.938402 23 6 0 1.975785 5.285820 10.427677 24 6 0 2.242427 5.340292 9.055340 25 6 0 1.310188 5.907550 8.199280 26 6 0 0.061071 9.664473 2.744108 27 6 0 1.175279 9.353172 1.965810 28 6 0 1.265826 9.842502 0.671812 29 6 0 0.286633 10.641037 0.103432 30 6 0 -0.829851 10.957642 0.870896 31 6 0 -0.920232 10.467520 2.162860 32 1 0 4.075938 11.808720 5.890988 33 1 0 0.774621 12.537102 3.457967 34 1 0 0.973766 7.975250 5.303779 35 1 0 -2.195511 8.928261 4.118772 36 1 0 -2.751249 7.051324 8.938334 37 1 0 -1.057105 6.792566 10.479330 38 1 0 0.584397 5.766406 12.004037 39 1 0 3.171430 4.937553 8.667894 40 1 0 1.505832 5.947233 7.134016 41 1 0 1.965589 8.736354 2.373604 42 1 0 0.399998 11.002672 -0.911403 43 1 0 -1.629122 11.578464 0.483703 44 1 0 -0.934999 11.038173 4.903702 45 1 0 -0.171306 10.052901 6.171597 46 1 0 -0.415682 6.478946 3.655517 47 1 0 -2.191478 6.465212 3.611168 48 1 0 -1.283154 7.386037 2.398770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828313 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660540 4.226026 4.800437 0.000000 5 N 5.455348 3.837926 5.507733 2.827894 0.000000 6 N 5.987634 5.140930 6.077574 3.061634 1.348119 7 N 7.641868 5.254093 5.409498 4.441199 2.188838 8 N 2.555509 5.214009 7.458545 2.799454 4.384225 9 N 9.343828 12.639364 13.278720 9.056813 10.180188 10 C 7.260433 5.787047 5.977176 4.017400 2.082106 11 C 6.584118 3.950102 5.078294 3.766963 1.345147 12 C 4.072548 2.987858 5.803164 2.416294 1.449831 13 C 4.022208 2.863022 4.882992 1.405468 2.479367 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723237 3.831194 5.624513 2.928126 5.027463 16 C 1.734123 4.173740 7.184901 2.957839 4.272146 17 C 1.716959 6.252887 9.556531 5.014867 5.939483 18 C 2.539534 6.282290 8.832019 4.117938 5.355534 19 C 8.188716 11.525836 12.375045 8.027774 9.185305 20 C 3.984517 7.575296 9.555527 4.800603 6.068374 21 C 4.696665 8.645453 10.901267 6.118737 7.058763 22 C 6.071687 9.877455 11.715598 7.007369 7.969514 23 C 6.755366 10.156764 11.317494 6.807737 8.011135 24 C 6.293535 9.271103 10.030096 5.656621 7.155698 25 C 4.977567 7.949323 9.075962 4.519122 6.132049 26 C 5.240843 2.369259 3.620463 2.355752 2.961770 27 C 6.417448 3.621010 2.346358 2.650569 3.586593 28 C 7.575759 4.072224 1.343901 4.036242 4.584298 29 C 7.801867 3.615423 2.349607 4.946973 5.053895 30 C 6.868964 2.344342 3.607701 4.795079 4.629326 31 C 5.549107 1.353477 4.062834 3.679102 3.618580 32 H 8.065771 6.861161 6.599676 4.739231 3.123406 33 H 6.732033 3.330453 4.887411 4.255199 2.134246 34 H 4.165598 4.768275 5.749171 0.974499 3.208904 35 H 2.834430 2.249356 6.202200 3.358447 4.122686 36 H 2.452827 7.156037 10.634442 6.078581 6.864863 37 H 4.417731 8.636982 11.407211 6.614266 7.305173 38 H 6.771102 10.732092 12.757650 8.027859 8.818299 39 H 7.120634 9.729085 9.893961 5.846432 7.485777 40 H 4.918530 7.346120 8.078500 3.670612 5.633313 41 H 6.582510 4.511692 2.585901 2.263259 3.717594 42 H 8.834324 4.505986 2.589167 5.989950 6.016254 43 H 7.291861 2.556634 4.508647 5.761175 5.359291 44 H 4.094858 2.295668 6.138619 3.359554 2.079124 45 H 3.531367 3.836630 6.740432 2.705891 2.048142 46 H 4.207364 4.672460 5.544611 2.582439 5.136143 47 H 3.481011 4.401208 6.593697 3.918600 5.940817 48 H 4.619205 3.528213 4.881585 3.307319 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480289 6.441803 0.000000 9 N 9.224250 11.339495 7.628584 0.000000 10 C 1.319565 1.359512 5.768155 10.032720 0.000000 11 C 2.201651 1.320671 5.660985 11.374786 2.088868 12 C 2.435517 3.602599 3.348161 10.005412 3.474979 13 C 3.281343 4.363567 2.969774 10.016382 4.256141 14 C 4.615340 5.856756 2.477452 10.048912 5.712098 15 C 5.708718 6.853048 3.164497 10.350880 6.722525 16 C 4.747848 6.427216 1.301705 8.885668 6.006977 17 C 6.097691 8.073974 2.308074 7.753215 7.414791 18 C 5.302600 7.401893 1.381215 6.860045 6.610441 19 C 8.297881 10.464629 6.488041 1.157927 9.188176 20 C 5.691371 7.916700 2.466481 5.385890 6.925645 21 C 6.608807 8.853358 3.731774 4.830893 7.807529 22 C 7.330354 9.584594 4.877062 3.508253 8.427970 23 C 7.241021 9.463378 5.082471 2.596093 8.246214 24 C 6.413532 8.592128 4.250742 3.508556 7.413774 25 C 5.582781 7.776266 2.869325 4.832106 6.708845 26 C 3.968117 4.256291 4.434187 11.372052 4.565796 27 C 4.310902 4.309624 5.216636 11.585021 4.639630 28 C 5.374841 4.839121 6.565103 12.913724 5.453299 29 C 6.067272 5.297963 7.223637 13.977460 6.132279 30 C 5.829175 5.250753 6.683874 13.809320 6.075898 31 C 4.846890 4.747719 5.348161 12.568926 5.340568 32 H 2.099626 2.152036 6.400878 9.769649 1.080737 33 H 3.229959 2.150793 6.133782 12.302952 3.150014 34 H 3.214685 4.975854 1.978533 8.181317 4.337511 35 H 5.108549 6.101408 3.321214 10.943634 6.142865 36 H 6.974051 8.972913 3.350899 7.706299 8.280172 37 H 6.979138 9.173049 4.068953 5.637104 8.202503 38 H 8.164572 10.402098 5.836389 3.487595 9.234486 39 H 6.665110 8.738463 4.893300 3.488201 7.544537 40 H 5.159692 7.246066 2.520742 5.647900 6.256227 41 H 4.110466 4.391611 4.985139 10.808851 4.448993 42 H 7.003781 6.004673 8.298731 14.987749 6.940120 43 H 6.625955 5.928642 7.431459 14.701740 6.849241 44 H 3.264235 3.971111 4.035020 10.905839 4.128825 45 H 2.521485 4.196608 2.733587 9.136736 3.756162 46 H 5.583319 6.871468 2.968460 9.613159 6.584640 47 H 6.623794 7.853582 3.464620 10.531504 7.699780 48 H 6.029635 6.830786 4.169489 11.308926 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551042 1.534591 0.000000 16 C 5.435063 2.956866 2.518800 1.506664 2.483359 17 C 7.216322 4.762605 4.810648 3.914175 4.677905 18 C 6.680889 4.355690 4.268616 3.669749 4.344318 19 C 10.414587 8.933204 8.936888 8.922547 9.254976 20 C 7.408150 5.334063 5.287150 4.936563 5.475514 21 C 8.397259 6.366987 6.524175 6.143349 6.765290 22 C 9.284148 7.446857 7.594035 7.342826 7.879644 23 C 9.285286 7.636627 7.628371 7.536966 7.918460 24 C 8.402628 6.804434 6.607810 6.600002 6.859518 25 C 7.418199 5.607312 5.350830 5.237091 5.548863 26 C 3.205117 2.506567 1.523982 2.531170 3.006490 27 C 3.592853 3.568771 2.536965 3.623759 3.675420 28 C 4.221181 4.698788 3.806975 4.768890 4.683814 29 C 4.521318 5.054415 4.348111 5.121329 5.137436 30 C 4.214184 4.367913 3.843129 4.414492 4.679881 31 C 3.558529 3.090517 2.553830 3.112256 3.643524 32 H 3.132467 4.460881 5.181550 6.618727 7.568320 33 H 1.081515 2.856865 3.537726 4.810498 5.840016 34 H 4.348807 2.645255 1.931024 2.509672 3.071947 35 H 4.876919 2.762399 2.165313 1.092982 2.159902 36 H 8.138841 5.719181 5.868609 4.950109 5.679073 37 H 8.632636 6.514202 6.807166 6.304165 7.042553 38 H 10.123037 8.306541 8.554127 8.274257 8.860723 39 H 8.657566 7.268942 6.956997 7.080269 7.202208 40 H 6.864883 5.126881 4.638933 4.612782 4.771716 41 H 3.906252 3.820707 2.739666 3.875077 3.819062 42 H 5.344959 6.099435 5.431047 6.173120 6.106518 43 H 4.867311 5.044426 4.688195 5.085135 5.397074 44 H 2.736067 1.091209 2.188959 2.810569 4.234383 45 H 3.312031 1.091441 2.178590 2.765461 4.188990 46 H 6.001367 4.198218 2.769873 2.164876 1.091994 47 H 6.785704 4.710404 3.502152 2.169644 1.092016 48 H 5.788077 4.239788 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402288 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539919 4.939357 3.765106 2.455004 2.421152 25 C 4.155710 3.758872 2.487237 3.722142 1.400446 26 C 3.861023 6.236339 5.758810 10.319606 6.777506 27 C 4.886750 7.252607 6.585456 10.596472 7.417817 28 C 6.136800 8.537816 7.935504 11.943762 8.799175 29 C 6.574816 8.974344 8.560635 12.967981 9.573812 30 C 5.854493 8.179349 7.946962 12.750314 9.092488 31 C 4.506589 6.813984 6.585663 11.490540 7.752104 32 H 6.802732 8.040517 7.144854 9.018397 7.253394 33 H 5.688138 7.593745 7.199275 11.311324 8.078062 34 H 2.489416 4.245087 3.229228 7.127249 3.829898 35 H 2.120821 4.259101 4.328714 9.803627 5.703616 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818103 2.734908 2.724662 4.588571 2.160815 38 H 6.861871 5.068433 4.649419 2.673550 3.405616 39 H 6.185303 5.879607 4.636445 2.673580 3.405810 40 H 3.776286 4.027389 2.685768 4.597589 2.150692 41 H 4.924948 7.180560 6.337317 9.863990 6.984301 42 H 7.639955 10.041087 9.638747 13.993070 10.647228 43 H 6.488292 8.720023 8.631025 13.624675 9.850623 44 H 3.343007 5.069787 4.941475 9.816799 6.063073 45 H 2.571651 3.923374 3.505801 8.053000 4.429456 46 H 2.756881 4.791180 4.174132 8.553977 5.068659 47 H 2.695083 4.494711 4.395869 9.427003 5.581272 48 H 3.437676 5.711734 5.399187 10.229374 6.521028 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038247 9.086645 9.048534 7.955408 6.740450 27 C 8.739138 9.657205 9.422705 8.216048 7.123669 28 C 10.121046 11.043095 10.790936 9.565939 8.494032 29 C 10.854816 11.875939 11.752516 10.585825 9.433786 30 C 10.305439 11.423945 11.461816 10.391277 9.153600 31 C 8.942476 10.082130 10.175664 9.154079 7.887108 32 H 8.053389 8.508853 8.218297 7.430709 6.913855 33 H 9.089879 10.064468 10.129203 9.234669 8.168099 34 H 5.155120 6.041658 5.872939 4.756755 3.573862 35 H 6.798185 8.069732 8.394603 7.545761 6.169697 36 H 2.924860 4.245395 5.261178 5.279974 4.283654 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130273 8.762100 7.500365 6.509239 42 H 11.934118 12.945643 12.796103 11.610042 10.478228 43 H 11.013397 12.183957 12.307533 11.286127 10.016434 44 H 7.009648 8.170406 8.489789 7.732915 6.498076 45 H 5.364760 6.456085 6.741608 6.029159 4.846675 46 H 6.425451 7.411132 7.280441 6.125370 4.893966 47 H 6.780625 7.934298 8.076004 7.110834 5.798571 48 H 7.825711 8.926566 8.915993 7.805428 6.523592 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533517 5.463567 6.245202 7.015563 7.070532 33 H 3.044790 3.538992 3.907021 3.884083 3.429571 34 H 3.199750 3.616810 5.002704 5.884062 5.638984 35 H 2.742968 4.022190 4.969731 5.021713 4.065970 36 H 7.287396 8.326597 9.605361 10.008510 9.167041 37 H 8.326574 9.166257 10.530220 11.147898 10.474803 38 H 10.060571 10.676143 12.062264 12.863712 12.365106 39 H 8.192030 8.270445 9.572209 10.686525 10.632258 40 H 5.930979 6.198391 7.549226 8.540923 8.353819 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746462 3.990452 4.917535 4.969174 4.034979 45 H 3.457247 4.471191 5.688343 6.113774 5.417533 46 H 3.347469 3.694245 4.800362 5.516662 5.290026 47 H 4.007624 4.731022 5.656753 5.990223 5.435536 48 H 2.667859 3.178201 3.938769 4.281102 3.911041 31 32 33 34 35 31 C 0.000000 32 H 6.376478 0.000000 33 H 2.972036 4.165193 0.000000 34 H 4.434412 4.966263 4.925157 0.000000 35 H 2.796650 7.125227 4.720390 3.515222 0.000000 36 H 7.805772 8.861694 8.518213 5.285771 5.201914 37 H 9.093278 8.518381 9.254969 5.684146 6.805429 38 H 11.009684 9.277380 10.904761 7.065696 8.938826 39 H 9.467719 7.466075 9.520566 5.037321 8.088530 40 H 7.143612 6.519785 7.581186 2.783113 5.628336 41 H 3.371841 5.124939 4.127945 3.185737 4.516325 42 H 3.388286 7.773981 4.646097 6.937073 6.028475 43 H 2.134547 7.863808 3.942489 6.556776 4.534105 44 H 2.799657 5.165072 2.694390 3.631107 2.580064 45 H 4.099118 4.604424 3.798660 2.526050 3.094561 46 H 4.288511 7.319732 6.177144 2.624169 3.062930 47 H 4.442088 8.545828 6.759369 3.894088 2.514814 48 H 3.111737 7.776604 5.647106 3.725578 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304724 0.000000 38 H 4.709149 2.464196 0.000000 39 H 6.294386 4.960129 4.302276 0.000000 40 H 4.753664 4.298181 4.959722 2.479204 0.000000 41 H 8.257335 8.866668 10.172194 7.450036 5.536434 42 H 11.070719 12.230983 13.937757 11.671737 9.566040 43 H 9.655825 11.097053 13.091898 11.581364 9.260960 44 H 5.955836 7.009117 8.973007 8.261323 6.070390 45 H 4.829121 5.474577 7.277533 6.600922 4.538233 46 H 5.804364 6.861065 8.438344 6.353518 4.009351 47 H 5.388466 6.968903 8.867584 7.527616 5.133115 48 H 6.710680 8.105477 9.918270 8.070954 5.680770 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484771 5.966483 4.506674 0.000000 45 H 4.552402 7.169194 6.066689 1.778073 0.000000 46 H 3.522733 6.479675 6.126821 4.755440 4.377617 47 H 4.896005 6.910712 6.020186 4.915420 4.848547 48 H 3.518284 5.183656 4.622080 4.442295 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358989 0.0722502 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935422790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000053 -0.000012 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 3.66D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2616 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3093 1483. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000144 -0.000002896 -0.000001220 2 9 -0.000000993 -0.000001326 -0.000000280 3 9 0.000001044 0.000002909 0.000000905 4 8 0.000000438 0.000000865 0.000000269 5 7 -0.000002016 0.000000847 0.000000691 6 7 -0.000001939 0.000001340 0.000001341 7 7 -0.000003150 0.000002139 0.000001698 8 7 0.000000590 -0.000000999 -0.000000678 9 7 0.000001287 0.000001194 0.000000138 10 6 -0.000002580 0.000002242 0.000001656 11 6 -0.000002460 0.000001339 0.000001158 12 6 -0.000001480 -0.000000355 0.000000263 13 6 -0.000000123 -0.000000049 0.000000032 14 6 0.000000545 -0.000001111 -0.000000587 15 6 0.000001826 -0.000000873 -0.000000882 16 6 0.000000357 -0.000001497 -0.000000812 17 6 0.000000149 -0.000002538 -0.000001096 18 6 0.000000410 -0.000001560 -0.000000658 19 6 0.000001081 0.000000842 -0.000000011 20 6 0.000000643 -0.000000919 -0.000000563 21 6 0.000000200 -0.000001438 -0.000000611 22 6 0.000000347 -0.000000904 -0.000000472 23 6 0.000000999 0.000000170 -0.000000191 24 6 0.000001373 0.000000731 -0.000000076 25 6 0.000001243 0.000000168 -0.000000282 26 6 0.000000013 0.000000403 0.000000111 27 6 0.000000466 0.000001493 0.000000506 28 6 0.000000548 0.000001832 0.000000627 29 6 0.000000079 0.000001196 0.000000446 30 6 -0.000000459 0.000000097 0.000000183 31 6 -0.000000452 -0.000000300 0.000000030 32 1 -0.000002816 0.000002940 0.000002023 33 1 -0.000002531 0.000000788 0.000001134 34 1 0.000000511 0.000000559 0.000000055 35 1 0.000000136 -0.000001773 -0.000000747 36 1 0.000000045 -0.000003280 -0.000001358 37 1 -0.000000278 -0.000002276 -0.000000862 38 1 0.000000038 -0.000001305 -0.000000549 39 1 0.000001843 0.000001569 0.000000129 40 1 0.000001542 0.000000583 -0.000000199 41 1 0.000000858 0.000002045 0.000000600 42 1 0.000000126 0.000001507 0.000000581 43 1 -0.000000827 -0.000000463 0.000000034 44 1 -0.000001839 -0.000000913 0.000000174 45 1 -0.000001475 -0.000000567 0.000000192 46 1 0.000002272 -0.000000195 -0.000000723 47 1 0.000002311 -0.000001629 -0.000001323 48 1 0.000001954 -0.000000632 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000054 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -5.50D-11 DEPred=-2.96D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00317 0.00428 0.00582 0.00708 Eigenvalues --- 0.00737 0.01022 0.01187 0.01537 0.01626 Eigenvalues --- 0.01739 0.01832 0.01932 0.02081 0.02102 Eigenvalues --- 0.02151 0.02151 0.02174 0.02189 0.02203 Eigenvalues --- 0.02207 0.02214 0.02233 0.02236 0.02252 Eigenvalues --- 0.02268 0.02275 0.02281 0.02367 0.02433 Eigenvalues --- 0.02500 0.02931 0.03176 0.03775 0.04514 Eigenvalues --- 0.04755 0.04966 0.05181 0.05410 0.05569 Eigenvalues --- 0.05670 0.05889 0.06543 0.06961 0.07117 Eigenvalues --- 0.07687 0.08262 0.08829 0.09416 0.12810 Eigenvalues --- 0.14336 0.14769 0.15536 0.15932 0.15979 Eigenvalues --- 0.15988 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16042 0.16232 0.17209 0.17850 Eigenvalues --- 0.19123 0.20101 0.21805 0.21975 0.22140 Eigenvalues --- 0.22896 0.22962 0.23098 0.23687 0.23927 Eigenvalues --- 0.24378 0.24551 0.24681 0.24879 0.25018 Eigenvalues --- 0.25072 0.25357 0.25614 0.25812 0.27623 Eigenvalues --- 0.27773 0.29395 0.30379 0.30883 0.31277 Eigenvalues --- 0.33471 0.33965 0.34257 0.34570 0.34605 Eigenvalues --- 0.34685 0.34760 0.35004 0.35384 0.35483 Eigenvalues --- 0.35501 0.35521 0.35551 0.35587 0.35624 Eigenvalues --- 0.35838 0.35975 0.36159 0.36547 0.37443 Eigenvalues --- 0.38917 0.40009 0.40470 0.42552 0.42708 Eigenvalues --- 0.43592 0.43696 0.45677 0.45867 0.45937 Eigenvalues --- 0.46967 0.47015 0.47302 0.47546 0.48081 Eigenvalues --- 0.48549 0.49936 0.50032 0.51772 0.52559 Eigenvalues --- 0.52926 0.53716 0.54446 0.56358 0.60108 Eigenvalues --- 0.64607 0.68004 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.28897459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33788214D-03 Quartic linear search produced a step of -0.12709. Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 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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=-3.684269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963083 7.947396 6.664893 2 9 0 -2.011505 10.803155 2.889745 3 9 0 2.350420 9.529466 -0.057396 4 8 0 1.107012 8.410664 4.442205 5 7 0 1.134188 11.170672 5.057518 6 7 0 2.182726 10.901380 5.860933 7 7 0 2.701786 12.555555 4.412733 8 7 0 -0.483067 7.355962 6.490667 9 7 0 3.712718 4.225075 12.039382 10 6 0 3.095512 11.755976 5.439343 11 6 0 1.462256 12.152953 4.199080 12 6 0 -0.086743 10.392936 5.137925 13 6 0 -0.045000 9.172806 4.182694 14 6 0 -1.330258 8.307961 4.366111 15 6 0 -1.303609 7.079389 3.446942 16 6 0 -1.463262 7.860826 5.798737 17 6 0 -2.194725 7.255873 8.035794 18 6 0 -0.876010 7.013130 7.769657 19 6 0 2.938105 4.698353 11.320510 20 6 0 0.107474 6.424452 8.696813 21 6 0 -0.142997 6.372027 10.074291 22 6 0 0.779605 5.803852 10.938403 23 6 0 1.975783 5.285811 10.427676 24 6 0 2.242425 5.340285 9.055339 25 6 0 1.310188 5.907548 8.199280 26 6 0 0.061073 9.664472 2.744106 27 6 0 1.175281 9.353172 1.965811 28 6 0 1.265830 9.842499 0.671812 29 6 0 0.286635 10.641031 0.103429 30 6 0 -0.829851 10.957635 0.870892 31 6 0 -0.920232 10.467515 2.162856 32 1 0 4.075933 11.808734 5.890989 33 1 0 0.774615 12.537108 3.457966 34 1 0 0.973769 7.975255 5.303782 35 1 0 -2.195509 8.928262 4.118774 36 1 0 -2.751245 7.051333 8.938339 37 1 0 -1.057100 6.792570 10.479333 38 1 0 0.584397 5.766399 12.004037 39 1 0 3.171426 4.937543 8.667892 40 1 0 1.505832 5.947232 7.134017 41 1 0 1.965593 8.736357 2.373607 42 1 0 0.399999 11.002664 -0.911407 43 1 0 -1.629123 11.578454 0.483696 44 1 0 -0.935000 11.038174 4.903697 45 1 0 -0.171307 10.052905 6.171595 46 1 0 -0.415682 6.478946 3.655519 47 1 0 -2.191478 6.465212 3.611174 48 1 0 -1.283156 7.386036 2.398773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828313 0.000000 3 F 8.713520 5.416116 0.000000 4 O 4.660540 4.226026 4.800437 0.000000 5 N 5.455345 3.837928 5.507733 2.827896 0.000000 6 N 5.987631 5.140932 6.077572 3.061636 1.348119 7 N 7.641865 5.254095 5.409503 4.441204 2.188838 8 N 2.555509 5.214010 7.458545 2.799454 4.384226 9 N 9.343827 12.639371 13.278721 9.056817 10.180204 10 C 7.260429 5.787050 5.977177 4.017404 2.082106 11 C 6.584115 3.950105 5.078298 3.766967 1.345147 12 C 4.072546 2.987859 5.803163 2.416295 1.449831 13 C 4.022207 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882761 2.440620 3.840137 15 C 3.723237 3.831189 5.624516 2.928128 5.027464 16 C 1.734123 4.173740 7.184902 2.957838 4.272146 17 C 1.716959 6.252887 9.556531 5.014867 5.939481 18 C 2.539534 6.282291 8.832019 4.117938 5.355535 19 C 8.188715 11.525842 12.375046 8.027778 9.185320 20 C 3.984517 7.575299 9.555527 4.800604 6.068378 21 C 4.696665 8.645456 10.901267 6.118738 7.058768 22 C 6.071687 9.877460 11.715598 7.007370 7.969523 23 C 6.755366 10.156769 11.317495 6.807740 8.011147 24 C 6.293534 9.271107 10.030097 5.656623 7.155709 25 C 4.977566 7.949325 9.075961 4.519124 6.132057 26 C 5.240843 2.369259 3.620463 2.355751 2.961771 27 C 6.417448 3.621010 2.346358 2.650569 3.586593 28 C 7.575760 4.072224 1.343901 4.036241 4.584298 29 C 7.801868 3.615423 2.349607 4.946973 5.053896 30 C 6.868964 2.344342 3.607701 4.795079 4.629327 31 C 5.549106 1.353477 4.062833 3.679102 3.618582 32 H 8.065768 6.861163 6.599677 4.739235 3.123406 33 H 6.732030 3.330456 4.887417 4.255204 2.134246 34 H 4.165598 4.768275 5.749170 0.974499 3.208904 35 H 2.834429 2.249354 6.202202 3.358447 4.122684 36 H 2.452827 7.156037 10.634443 6.078581 6.864861 37 H 4.417731 8.636986 11.407211 6.614267 7.305176 38 H 6.771102 10.732098 12.757651 8.027861 8.818308 39 H 7.120634 9.729089 9.893961 5.846435 7.485789 40 H 4.918529 7.346121 8.078499 3.670613 5.633320 41 H 6.582510 4.511691 2.585901 2.263258 3.717593 42 H 8.834325 4.505986 2.589167 5.989950 6.016255 43 H 7.291860 2.556634 4.508647 5.761175 5.359293 44 H 4.094855 2.295670 6.138618 3.359554 2.079124 45 H 3.531363 3.836631 6.740432 2.705891 2.048142 46 H 4.207366 4.672455 5.544612 2.582442 5.136145 47 H 3.481012 4.401204 6.593701 3.918601 5.940818 48 H 4.619205 3.528207 4.881591 3.307323 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480291 6.441806 0.000000 9 N 9.224269 11.339517 7.628584 0.000000 10 C 1.319565 1.359512 5.768157 10.032742 0.000000 11 C 2.201651 1.320671 5.660987 11.374804 2.088868 12 C 2.435517 3.602599 3.348162 10.005424 3.474979 13 C 3.281344 4.363570 2.969775 10.016388 4.256143 14 C 4.615341 5.856757 2.477452 10.048912 5.712099 15 C 5.708721 6.853052 3.164497 10.350877 6.722528 16 C 4.747848 6.427216 1.301705 8.885668 6.006978 17 C 6.097689 8.073972 2.308075 7.753214 7.414789 18 C 5.302602 7.401895 1.381215 6.860045 6.610442 19 C 8.297898 10.464647 6.488042 1.157927 9.188196 20 C 5.691377 7.916705 2.466481 5.385890 6.925651 21 C 6.608813 8.853363 3.731774 4.830892 7.807535 22 C 7.330364 9.584604 4.877063 3.508253 8.427981 23 C 7.241034 9.463392 5.082471 2.596093 8.246229 24 C 6.413546 8.592143 4.250742 3.508556 7.413790 25 C 5.582790 7.776277 2.869325 4.832105 6.708856 26 C 3.968118 4.256295 4.434188 11.372057 4.565798 27 C 4.310902 4.309629 5.216636 11.585025 4.639632 28 C 5.374840 4.839126 6.565103 12.913727 5.453301 29 C 6.067273 5.297968 7.223637 13.977464 6.132281 30 C 5.829176 5.250757 6.683874 13.809325 6.075901 31 C 4.846892 4.747723 5.348161 12.568932 5.340571 32 H 2.099626 2.152036 6.400881 9.769675 1.080737 33 H 3.229959 2.150793 6.133785 12.302968 3.150014 34 H 3.214685 4.975857 1.978533 8.181320 4.337513 35 H 5.108547 6.101407 3.321214 10.943634 6.142864 36 H 6.974049 8.972910 3.350899 7.706297 8.280170 37 H 6.979141 9.173051 4.068954 5.637104 8.202506 38 H 8.164582 10.402109 5.836389 3.487595 9.234497 39 H 6.665126 8.738481 4.893300 3.488201 7.544556 40 H 5.159701 7.246077 2.520742 5.647900 6.256238 41 H 4.110464 4.391615 4.985139 10.808854 4.448995 42 H 7.003782 6.004678 8.298731 14.987753 6.940122 43 H 6.625957 5.928646 7.431459 14.701745 6.849243 44 H 3.264235 3.971109 4.035022 10.905851 4.128824 45 H 2.521486 4.196607 2.733588 9.136749 3.756162 46 H 5.583323 6.871474 2.968461 9.613156 6.584645 47 H 6.623795 7.853586 3.464619 10.531497 7.699783 48 H 6.029638 6.830792 4.169489 11.308924 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435063 2.956866 2.518800 1.506664 2.483359 17 C 7.216320 4.762604 4.810647 3.914175 4.677906 18 C 6.680890 4.355691 4.268616 3.669749 4.344318 19 C 10.414603 8.933215 8.936893 8.922547 9.254973 20 C 7.408155 5.334066 5.287151 4.936563 5.475513 21 C 8.397264 6.366991 6.524177 6.143350 6.765289 22 C 9.284157 7.446864 7.594039 7.342826 7.879642 23 C 9.285298 7.636635 7.628374 7.536967 7.918458 24 C 8.402640 6.804442 6.607814 6.600002 6.859516 25 C 7.418208 5.607318 5.350832 5.237091 5.548861 26 C 3.205121 2.506567 1.523982 2.531170 3.006490 27 C 3.592857 3.568771 2.536965 3.623760 3.675423 28 C 4.221185 4.698787 3.806975 4.768892 4.683816 29 C 4.521322 5.054415 4.348111 5.121330 5.137435 30 C 4.214188 4.367914 3.843129 4.414492 4.679879 31 C 3.558533 3.090518 2.553830 3.112255 3.643522 32 H 3.132467 4.460881 5.181552 6.618729 7.568324 33 H 1.081515 2.856865 3.537729 4.810499 5.840019 34 H 4.348810 2.645255 1.931024 2.509673 3.071950 35 H 4.876917 2.762396 2.165312 1.092982 2.159902 36 H 8.138838 5.719180 5.868608 4.950109 5.679074 37 H 8.632638 6.514205 6.807168 6.304166 7.042553 38 H 10.123046 8.306549 8.554131 8.274258 8.860722 39 H 8.657580 7.268951 6.957001 7.080269 7.202206 40 H 6.864891 5.126886 4.638935 4.612781 4.771714 41 H 3.906255 3.820706 2.739666 3.875079 3.819067 42 H 5.344963 6.099435 5.431047 6.173120 6.106518 43 H 4.867315 5.044427 4.688196 5.085135 5.397070 44 H 2.736066 1.091209 2.188959 2.810567 4.234381 45 H 3.312030 1.091441 2.178590 2.765460 4.188990 46 H 6.001372 4.198219 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239788 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430110 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402288 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539919 4.939357 3.765106 2.455004 2.421152 25 C 4.155710 3.758872 2.487237 3.722142 1.400446 26 C 3.861023 6.236339 5.758811 10.319609 6.777507 27 C 4.886751 7.252607 6.585456 10.596475 7.417817 28 C 6.136801 8.537816 7.935504 11.943764 8.799175 29 C 6.574816 8.974345 8.560635 12.967984 9.573813 30 C 5.854493 8.179349 7.946963 12.750318 9.092490 31 C 4.506589 6.813985 6.585663 11.490545 7.752105 32 H 6.802733 8.040515 7.144856 9.018419 7.253400 33 H 5.688138 7.593743 7.199277 11.311338 8.078067 34 H 2.489417 4.245086 3.229228 7.127252 3.829898 35 H 2.120821 4.259100 4.328713 9.803628 5.703616 36 H 3.488736 1.079879 2.209928 6.601511 2.936595 37 H 4.818103 2.734908 2.724662 4.588571 2.160815 38 H 6.861872 5.068432 4.649419 2.673550 3.405616 39 H 6.185303 5.879607 4.636445 2.673580 3.405810 40 H 3.776286 4.027389 2.685768 4.597589 2.150692 41 H 4.924949 7.180560 6.337317 9.863992 6.984300 42 H 7.639955 10.041088 9.638748 13.993073 10.647229 43 H 6.488292 8.720023 8.631026 13.624680 9.850624 44 H 3.343007 5.069787 4.941476 9.816810 6.063078 45 H 2.571649 3.923372 3.505802 8.053012 4.429461 46 H 2.756882 4.791182 4.174133 8.553974 5.068659 47 H 2.695083 4.494711 4.395868 9.426997 5.581269 48 H 3.437676 5.711735 5.399188 10.229373 6.521028 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038249 9.086648 9.048537 7.955410 6.740451 27 C 8.739138 9.657207 9.422706 8.216050 7.123670 28 C 10.121047 11.043096 10.790937 9.565940 8.494032 29 C 10.854818 11.875941 11.752518 10.585826 9.433787 30 C 10.305442 11.423949 11.461819 10.391279 9.153601 31 C 8.942479 10.082134 10.175668 9.154082 7.887109 32 H 8.053395 8.508864 8.218314 7.430727 6.913867 33 H 9.089884 10.064477 10.129214 9.234680 8.168107 34 H 5.155121 6.041659 5.872941 4.756757 3.573864 35 H 6.798185 8.069732 8.394604 7.545761 6.169697 36 H 2.924859 4.245394 5.261177 5.279973 4.283654 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130273 8.762101 7.500366 6.509239 42 H 11.934119 12.945645 12.796105 11.610043 10.478228 43 H 11.013400 12.183961 12.307536 11.286129 10.016435 44 H 7.009653 8.170414 8.489798 7.732923 6.498081 45 H 5.364765 6.456094 6.741618 6.029169 4.846682 46 H 6.425451 7.411131 7.280439 6.125368 4.893965 47 H 6.780623 7.934294 8.075999 7.110829 5.798567 48 H 7.825711 8.926565 8.915992 7.805427 6.523591 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533519 5.463569 6.245204 7.015566 7.070535 33 H 3.044795 3.538999 3.907028 3.884090 3.429578 34 H 3.199751 3.616810 5.002704 5.884062 5.638984 35 H 2.742969 4.022192 4.969733 5.021714 4.065970 36 H 7.287396 8.326597 9.605361 10.008510 9.167041 37 H 8.326576 9.166258 10.530221 11.147900 10.474806 38 H 10.060574 10.676145 12.062266 12.863715 12.365110 39 H 8.192033 8.270446 9.572210 10.686526 10.632260 40 H 5.930979 6.198391 7.549225 8.540923 8.353819 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746462 3.990451 4.917534 4.969174 4.034980 45 H 3.457247 4.471191 5.688343 6.113775 5.417533 46 H 3.347468 3.694246 4.800362 5.516660 5.290022 47 H 4.007625 4.731026 5.656756 5.990224 5.435535 48 H 2.667860 3.178206 3.938773 4.281102 3.911038 31 32 33 34 35 31 C 0.000000 32 H 6.376481 0.000000 33 H 2.972041 4.165193 0.000000 34 H 4.434412 4.966266 4.925160 0.000000 35 H 2.796650 7.125226 4.720389 3.515223 0.000000 36 H 7.805772 8.861691 8.518210 5.285770 5.201914 37 H 9.093281 8.518383 9.254971 5.684146 6.805429 38 H 11.009689 9.277392 10.904770 7.065697 8.938827 39 H 9.467722 7.466097 9.520579 5.037324 8.088530 40 H 7.143612 6.519797 7.581194 2.783115 5.628335 41 H 3.371841 5.124940 4.127950 3.185736 4.516327 42 H 3.388286 7.773984 4.646103 6.937073 6.028476 43 H 2.134547 7.863811 3.942494 6.556776 4.534104 44 H 2.799657 5.165071 2.694388 3.631107 2.580060 45 H 4.099119 4.604425 3.798659 2.526050 3.094558 46 H 4.288507 7.319738 6.177148 2.624173 3.062930 47 H 4.442086 8.545831 6.759372 3.894091 2.514815 48 H 3.111733 7.776610 5.647110 3.725583 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304723 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294385 4.960129 4.302276 0.000000 40 H 4.753664 4.298181 4.959722 2.479204 0.000000 41 H 8.257335 8.866667 10.172194 7.450037 5.536434 42 H 11.070720 12.230985 13.937760 11.671738 9.566039 43 H 9.655826 11.097056 13.091903 11.581367 9.260960 44 H 5.955835 7.009121 8.973015 8.261332 6.070394 45 H 4.829119 5.474580 7.277541 6.600932 4.538239 46 H 5.804366 6.861066 8.438343 6.353515 4.009349 47 H 5.388466 6.968902 8.867580 7.527611 5.133111 48 H 6.710680 8.105477 9.918270 8.070953 5.680770 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484770 5.966483 4.506675 0.000000 45 H 4.552401 7.169194 6.066689 1.778073 0.000000 46 H 3.522737 6.479673 6.126816 4.755439 4.377618 47 H 4.896010 6.910713 6.020183 4.915418 4.848545 48 H 3.518291 5.183657 4.622075 4.442293 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358988 0.0722501 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931059410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000004 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 3.77D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2851 1487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000121 -0.000002894 -0.000001238 2 9 -0.000000964 -0.000001313 -0.000000267 3 9 0.000001058 0.000002871 0.000000863 4 8 0.000000444 0.000000875 0.000000244 5 7 -0.000002088 0.000000917 0.000000678 6 7 -0.000001938 0.000001317 0.000001328 7 7 -0.000003042 0.000002099 0.000001590 8 7 0.000000608 -0.000000997 -0.000000586 9 7 0.000001310 0.000001355 0.000000126 10 6 -0.000002634 0.000002245 0.000001658 11 6 -0.000002426 0.000001276 0.000001241 12 6 -0.000001551 -0.000000357 0.000000293 13 6 -0.000000091 0.000000055 -0.000000004 14 6 0.000000508 -0.000001065 -0.000000576 15 6 0.000001916 -0.000000845 -0.000000851 16 6 0.000000364 -0.000001486 -0.000000796 17 6 0.000000172 -0.000002649 -0.000001177 18 6 0.000000434 -0.000001549 -0.000000641 19 6 0.000001280 0.000000585 0.000000208 20 6 0.000000638 -0.000000953 -0.000000543 21 6 0.000000151 -0.000001519 -0.000000723 22 6 0.000000264 -0.000000822 -0.000000413 23 6 0.000000890 0.000000272 -0.000000281 24 6 0.000001418 0.000000734 -0.000000227 25 6 0.000001159 0.000000248 -0.000000265 26 6 0.000000019 0.000000399 0.000000194 27 6 0.000000470 0.000001474 0.000000463 28 6 0.000000498 0.000001851 0.000000692 29 6 0.000000099 0.000001189 0.000000448 30 6 -0.000000436 0.000000140 0.000000165 31 6 -0.000000464 -0.000000277 0.000000077 32 1 -0.000002811 0.000002925 0.000001996 33 1 -0.000002549 0.000000768 0.000001123 34 1 0.000000467 0.000000510 0.000000058 35 1 0.000000090 -0.000001810 -0.000000794 36 1 0.000000035 -0.000003297 -0.000001380 37 1 -0.000000270 -0.000002294 -0.000000862 38 1 0.000000061 -0.000001292 -0.000000526 39 1 0.000001868 0.000001577 0.000000144 40 1 0.000001537 0.000000563 -0.000000188 41 1 0.000000849 0.000002014 0.000000572 42 1 0.000000120 0.000001518 0.000000587 43 1 -0.000000804 -0.000000439 0.000000037 44 1 -0.000001855 -0.000000910 0.000000170 45 1 -0.000001442 -0.000000557 0.000000210 46 1 0.000002271 -0.000000207 -0.000000716 47 1 0.000002296 -0.000001632 -0.000001323 48 1 0.000001951 -0.000000613 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 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 0.000000378 RMS 0.000000068 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 107 179 DE= 7.00D-11 DEPred=-3.68D-12 R=-1.90D+01 Trust test=-1.90D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00294 0.00427 0.00585 0.00693 Eigenvalues --- 0.00734 0.01023 0.01185 0.01562 0.01622 Eigenvalues --- 0.01736 0.01833 0.01933 0.02072 0.02101 Eigenvalues --- 0.02150 0.02151 0.02173 0.02191 0.02203 Eigenvalues --- 0.02209 0.02215 0.02234 0.02237 0.02251 Eigenvalues --- 0.02267 0.02274 0.02281 0.02384 0.02452 Eigenvalues --- 0.02500 0.02883 0.03151 0.03764 0.04514 Eigenvalues --- 0.04744 0.04994 0.05176 0.05423 0.05569 Eigenvalues --- 0.05670 0.05895 0.06533 0.06956 0.07122 Eigenvalues --- 0.07707 0.08248 0.08826 0.09426 0.12803 Eigenvalues --- 0.14373 0.14801 0.15535 0.15932 0.15978 Eigenvalues --- 0.15991 0.15999 0.16002 0.16005 0.16013 Eigenvalues --- 0.16018 0.16041 0.16235 0.17178 0.17849 Eigenvalues --- 0.19165 0.20111 0.21808 0.21977 0.22148 Eigenvalues --- 0.22897 0.22961 0.23113 0.23785 0.23949 Eigenvalues --- 0.24390 0.24553 0.24682 0.24887 0.25017 Eigenvalues --- 0.25084 0.25364 0.25631 0.25837 0.27625 Eigenvalues --- 0.27758 0.29400 0.30375 0.30890 0.31292 Eigenvalues --- 0.33471 0.33964 0.34250 0.34569 0.34602 Eigenvalues --- 0.34688 0.34744 0.35004 0.35383 0.35484 Eigenvalues --- 0.35501 0.35521 0.35551 0.35587 0.35620 Eigenvalues --- 0.35839 0.35976 0.36158 0.36534 0.37413 Eigenvalues --- 0.38943 0.39996 0.40531 0.42552 0.42706 Eigenvalues --- 0.43685 0.43782 0.45682 0.45871 0.45937 Eigenvalues --- 0.46986 0.47025 0.47292 0.47543 0.48082 Eigenvalues --- 0.48523 0.49937 0.50069 0.51731 0.52636 Eigenvalues --- 0.52956 0.53730 0.54334 0.56327 0.60126 Eigenvalues --- 0.64601 0.67976 1.30103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.55782987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33576135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 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0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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=-1.262820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963086 7.947397 6.664888 2 9 0 -2.011500 10.803165 2.889760 3 9 0 2.350411 9.529473 -0.057401 4 8 0 1.107009 8.410650 4.442198 5 7 0 1.134193 11.170656 5.057521 6 7 0 2.182734 10.901360 5.860932 7 7 0 2.701794 12.555535 4.412731 8 7 0 -0.483074 7.355948 6.490660 9 7 0 3.712735 4.225127 12.039391 10 6 0 3.095521 11.755954 5.439339 11 6 0 1.462261 12.152938 4.199083 12 6 0 -0.086738 10.392921 5.137931 13 6 0 -0.045001 9.172797 4.182692 14 6 0 -1.330261 8.307954 4.366106 15 6 0 -1.303611 7.079384 3.446934 16 6 0 -1.463267 7.860818 5.798730 17 6 0 -2.194730 7.255872 8.035790 18 6 0 -0.876017 7.013121 7.769652 19 6 0 2.938113 4.698389 11.320518 20 6 0 0.107468 6.424447 8.696809 21 6 0 -0.143008 6.372018 10.074287 22 6 0 0.779599 5.803856 10.938402 23 6 0 1.975785 5.285830 10.427680 24 6 0 2.242431 5.340306 9.055343 25 6 0 1.310190 5.907557 8.199281 26 6 0 0.061071 9.664471 2.744108 27 6 0 1.175276 9.353170 1.965807 28 6 0 1.265824 9.842508 0.671812 29 6 0 0.286634 10.641051 0.103438 30 6 0 -0.829849 10.957656 0.870906 31 6 0 -0.920230 10.467526 2.162866 32 1 0 4.075944 11.808708 5.890980 33 1 0 0.774619 12.537095 3.457972 34 1 0 0.973764 7.975235 5.303770 35 1 0 -2.195511 8.928257 4.118768 36 1 0 -2.751250 7.051340 8.938336 37 1 0 -1.057118 6.792550 10.479326 38 1 0 0.584388 5.766402 12.004035 39 1 0 3.171438 4.937575 8.667900 40 1 0 1.505838 5.947244 7.134018 41 1 0 1.965584 8.736347 2.373596 42 1 0 0.399998 11.002692 -0.911395 43 1 0 -1.629118 11.578484 0.483716 44 1 0 -0.934996 11.038162 4.903712 45 1 0 -0.171297 10.052885 6.171599 46 1 0 -0.415685 6.478939 3.655512 47 1 0 -2.191481 6.465207 3.611162 48 1 0 -1.283155 7.386033 2.398766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828304 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660540 4.226025 4.800438 0.000000 5 N 5.455339 3.837919 5.507730 2.827896 0.000000 6 N 5.987629 5.140924 6.077570 3.061638 1.348120 7 N 7.641859 5.254082 5.409492 4.441202 2.188838 8 N 2.555509 5.214007 7.458548 2.799456 4.384226 9 N 9.343830 12.639351 13.278720 9.056807 10.180165 10 C 7.260427 5.787039 5.977169 4.017403 2.082106 11 C 6.584107 3.950092 5.078290 3.766965 1.345147 12 C 4.072537 2.987855 5.803164 2.416294 1.449832 13 C 4.022203 2.863021 4.882992 1.405468 2.479368 14 C 2.842625 2.978214 5.882760 2.440620 3.840137 15 C 3.723242 3.831200 5.624515 2.928123 5.027463 16 C 1.734123 4.173737 7.184902 2.957839 4.272145 17 C 1.716959 6.252878 9.556532 5.014867 5.939474 18 C 2.539534 6.282285 8.832022 4.117940 5.355530 19 C 8.188717 11.525825 12.375048 8.027771 9.185287 20 C 3.984517 7.575290 9.555531 4.800604 6.068368 21 C 4.696664 8.645447 10.901273 6.118741 7.058761 22 C 6.071686 9.877447 11.715603 7.007370 7.969507 23 C 6.755367 10.156754 11.317498 6.807735 8.011121 24 C 6.293537 9.271093 10.030099 5.656616 7.155680 25 C 4.977569 7.949315 9.075964 4.519118 6.132034 26 C 5.240838 2.369258 3.620463 2.355752 2.961767 27 C 6.417445 3.621010 2.346358 2.650569 3.586591 28 C 7.575756 4.072224 1.343901 4.036242 4.584293 29 C 7.801864 3.615423 2.349607 4.946973 5.053887 30 C 6.868958 2.344342 3.607701 4.795079 4.629317 31 C 5.549100 1.353476 4.062834 3.679102 3.618574 32 H 8.065767 6.861153 6.599668 4.739235 3.123406 33 H 6.732019 3.330441 4.887408 4.255201 2.134246 34 H 4.165598 4.768274 5.749171 0.974499 3.208908 35 H 2.834428 2.249356 6.202198 3.358447 4.122687 36 H 2.452826 7.156025 10.634442 6.078581 6.864850 37 H 4.417728 8.636978 11.407217 6.614273 7.305178 38 H 6.771101 10.732085 12.757656 8.027862 8.818295 39 H 7.120637 9.729074 9.893962 5.846424 7.485753 40 H 4.918533 7.346112 8.078501 3.670604 5.633294 41 H 6.582509 4.511691 2.585901 2.263260 3.717597 42 H 8.834321 4.505986 2.589168 5.989950 6.016245 43 H 7.291854 2.556634 4.508647 5.761175 5.359281 44 H 4.094840 2.295667 6.138622 3.359554 2.079124 45 H 3.531360 3.836631 6.740431 2.705888 2.048142 46 H 4.207370 4.672465 5.544616 2.582436 5.136143 47 H 3.481020 4.401215 6.593699 3.918597 5.940818 48 H 4.619209 3.528222 4.881587 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480294 6.441806 0.000000 9 N 9.224226 11.339472 7.628583 0.000000 10 C 1.319565 1.359512 5.768160 10.032696 0.000000 11 C 2.201651 1.320671 5.660986 11.374763 2.088868 12 C 2.435517 3.602599 3.348158 10.005390 3.474979 13 C 3.281344 4.363567 2.969775 10.016374 4.256141 14 C 4.615343 5.856755 2.477452 10.048910 5.712100 15 C 5.708720 6.853047 3.164496 10.350885 6.722525 16 C 4.747850 6.427215 1.301705 8.885667 6.006979 17 C 6.097686 8.073965 2.308074 7.753217 7.414786 18 C 5.302600 7.401891 1.381215 6.860045 6.610441 19 C 8.297863 10.464612 6.488041 1.157927 9.188159 20 C 5.691368 7.916696 2.466481 5.385890 6.925644 21 C 6.608810 8.853360 3.731775 4.830894 7.807533 22 C 7.330350 9.584590 4.877063 3.508255 8.427969 23 C 7.241007 9.463366 5.082470 2.596093 8.246202 24 C 6.413513 8.592112 4.250740 3.508555 7.413757 25 C 5.582766 7.776254 2.869324 4.832105 6.708832 26 C 3.968115 4.256286 4.434188 11.372045 4.565792 27 C 4.310900 4.309621 5.216638 11.585018 4.639627 28 C 5.374836 4.839112 6.565105 12.913721 5.453291 29 C 6.067264 5.297948 7.223638 13.977454 6.132267 30 C 5.829167 5.250737 6.683875 13.809311 6.075886 31 C 4.846885 4.747708 5.348160 12.568916 5.340560 32 H 2.099626 2.152036 6.400885 9.769625 1.080737 33 H 3.229959 2.150792 6.133781 12.302930 3.150013 34 H 3.214692 4.975860 1.978535 8.181312 4.337518 35 H 5.108552 6.101406 3.321214 10.943631 6.142866 36 H 6.974042 8.972900 3.350899 7.706304 8.280163 37 H 6.979149 9.173057 4.068956 5.637105 8.202515 38 H 8.164571 10.402097 5.836390 3.487597 9.234488 39 H 6.665083 8.738440 4.893298 3.488200 7.544511 40 H 5.159671 7.246049 2.520740 5.647899 6.256208 41 H 4.110468 4.391614 4.985142 10.808850 4.448996 42 H 7.003772 6.004657 8.298733 14.987744 6.940106 43 H 6.625945 5.928624 7.431459 14.701730 6.849226 44 H 3.264234 3.971111 4.035013 10.905814 4.128825 45 H 2.521484 4.196608 2.733582 9.136709 3.756161 46 H 5.583320 6.871468 2.968459 9.613166 6.584641 47 H 6.623796 7.853581 3.464618 10.531513 7.699781 48 H 6.029635 6.830785 4.169488 11.308930 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827239 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956862 2.518799 1.506664 2.483360 17 C 7.216311 4.762593 4.810644 3.914175 4.677909 18 C 6.680884 4.355682 4.268614 3.669749 4.344320 19 C 10.414570 8.933186 8.936882 8.922546 9.254981 20 C 7.408145 5.334053 5.287147 4.936563 5.475516 21 C 8.397257 6.366980 6.524174 6.143350 6.765291 22 C 9.284141 7.446847 7.594033 7.342826 7.879646 23 C 9.285272 7.636611 7.628365 7.536966 7.918465 24 C 8.402612 6.804416 6.607803 6.600001 6.859523 25 C 7.418186 5.607295 5.350824 5.237091 5.548868 26 C 3.205113 2.506566 1.523982 2.531170 3.006492 27 C 3.592851 3.568772 2.536965 3.623759 3.675421 28 C 4.221175 4.698787 3.806975 4.768891 4.683818 29 C 4.521306 5.054413 4.348111 5.121331 5.137443 30 C 4.214170 4.367910 3.843128 4.414494 4.679889 31 C 3.558519 3.090515 2.553830 3.112257 3.643530 32 H 3.132467 4.460881 5.181551 6.618730 7.568321 33 H 1.081515 2.856865 3.537725 4.810495 5.840014 34 H 4.348812 2.645255 1.931024 2.509671 3.071942 35 H 4.876917 2.762401 2.165313 1.092982 2.159902 36 H 8.138826 5.719167 5.868604 4.950109 5.679079 37 H 8.632640 6.514200 6.807169 6.304167 7.042554 38 H 10.123032 8.306533 8.554126 8.274258 8.860725 39 H 8.657544 7.268920 6.956988 7.080267 7.202214 40 H 6.864865 5.126862 4.638925 4.612781 4.771722 41 H 3.906255 3.820709 2.739667 3.875076 3.819060 42 H 5.344947 6.099432 5.431046 6.173121 6.106526 43 H 4.867296 5.044423 4.688195 5.085138 5.397083 44 H 2.736068 1.091208 2.188960 2.810568 4.234383 45 H 3.312031 1.091441 2.178590 2.765464 4.188991 46 H 6.001367 4.198217 2.769873 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715929 3.024273 2.501930 3.721214 1.401046 22 C 5.973086 4.402288 3.774170 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539919 4.939360 3.765107 2.455005 2.421152 25 C 4.155710 3.758875 2.487237 3.722142 1.400446 26 C 3.861022 6.236336 5.758809 10.319601 6.777504 27 C 4.886750 7.252606 6.585457 10.596471 7.417818 28 C 6.136801 8.537815 7.935505 11.943762 8.799177 29 C 6.574816 8.974341 8.560635 12.967978 9.573812 30 C 5.854492 8.179344 7.946961 12.750308 9.092486 31 C 4.506587 6.813978 6.585660 11.490533 7.752101 32 H 6.802735 8.040514 7.144857 9.018380 7.253396 33 H 5.688132 7.593731 7.199269 11.311306 8.078055 34 H 2.489417 4.245087 3.229230 7.127246 3.829899 35 H 2.120821 4.259099 4.328714 9.803626 5.703616 36 H 3.488736 1.079879 2.209928 6.601517 2.936596 37 H 4.818104 2.734904 2.724662 4.588571 2.160815 38 H 6.861871 5.068431 4.649419 2.673550 3.405616 39 H 6.185303 5.879611 4.636446 2.673581 3.405810 40 H 3.776286 4.027394 2.685769 4.597590 2.150692 41 H 4.924948 7.180561 6.337320 9.863992 6.984304 42 H 7.639955 10.041085 9.638748 13.993068 10.647229 43 H 6.488291 8.720017 8.631022 13.624667 9.850620 44 H 3.342999 5.069769 4.941462 9.816776 6.063059 45 H 2.571649 3.923362 3.505791 8.052976 4.429442 46 H 2.756882 4.791185 4.174135 8.553984 5.068662 47 H 2.695084 4.494718 4.395872 9.427012 5.581275 48 H 3.437677 5.711738 5.399189 10.229379 6.521030 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038247 9.086644 9.048531 7.955403 6.740446 27 C 8.739141 9.657208 9.422705 8.216047 7.123668 28 C 10.121049 11.043097 10.790936 9.565938 8.494033 29 C 10.854817 11.875939 11.752514 10.585823 9.433785 30 C 10.305437 11.423942 11.461811 10.391272 9.153597 31 C 8.942474 10.082126 10.175658 9.154073 7.887103 32 H 8.053397 8.508855 8.218287 7.430693 6.913843 33 H 9.089875 10.064460 10.129189 9.234653 8.168085 34 H 5.155125 6.041660 5.872937 4.756750 3.573857 35 H 6.798185 8.069731 8.394602 7.545760 6.169696 36 H 2.924857 4.245394 5.261181 5.279979 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130278 8.762102 7.500366 6.509240 42 H 11.934119 12.945643 12.796102 11.610041 10.478228 43 H 11.013393 12.183952 12.307527 11.286121 10.016430 44 H 7.009635 8.170390 8.489770 7.732894 6.498057 45 H 5.364751 6.456072 6.741587 6.029135 4.846652 46 H 6.425454 7.411135 7.280446 6.125377 4.893972 47 H 6.780627 7.934302 8.076011 7.110843 5.798578 48 H 7.825713 8.926568 8.915997 7.805432 6.523596 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533513 5.463564 6.245193 7.015550 7.070519 33 H 3.044786 3.538991 3.907016 3.884072 3.429557 34 H 3.199750 3.616810 5.002704 5.884062 5.638984 35 H 2.742967 4.022188 4.969729 5.021711 4.065969 36 H 7.287391 8.326595 9.605359 10.008506 9.167034 37 H 8.326576 9.166262 10.530224 11.147900 10.474803 38 H 10.060570 10.676146 12.062267 12.863712 12.365103 39 H 8.192023 8.270441 9.572207 10.686522 10.632252 40 H 5.930974 6.198388 7.549225 8.540922 8.353816 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990455 4.917537 4.969176 4.034980 45 H 3.457247 4.471191 5.688342 6.113773 5.417532 46 H 3.347472 3.694248 4.800368 5.516671 5.290034 47 H 4.007626 4.731023 5.656757 5.990230 5.435544 48 H 2.667862 3.178201 3.938773 4.281111 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966272 4.925160 0.000000 35 H 2.796649 7.125229 4.720385 3.515222 0.000000 36 H 7.805764 8.861688 8.518195 5.285771 5.201913 37 H 9.093277 8.518396 9.254970 5.684153 6.805430 38 H 11.009680 9.277385 10.904755 7.065700 8.938826 39 H 9.467712 7.466048 9.520546 5.037312 8.088528 40 H 7.143606 6.519767 7.581170 2.783102 5.628335 41 H 3.371841 5.124941 4.127948 3.185737 4.516323 42 H 3.388286 7.773966 4.646085 6.937073 6.028473 43 H 2.134547 7.863793 3.942472 6.556776 4.534105 44 H 2.799657 5.165072 2.694392 3.631106 2.580065 45 H 4.099118 4.604423 3.798661 2.526048 3.094568 46 H 4.288517 7.319733 6.177143 2.624162 3.062930 47 H 4.442093 8.545829 6.759367 3.894083 2.514814 48 H 3.111745 7.776604 5.647105 3.725573 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709147 2.464196 0.000000 39 H 6.294392 4.960129 4.302277 0.000000 40 H 4.753670 4.298181 4.959722 2.479203 0.000000 41 H 8.257335 8.866675 10.172200 7.450034 5.536433 42 H 11.070716 12.230985 13.937757 11.671735 9.566040 43 H 9.655817 11.097051 13.091893 11.581358 9.260957 44 H 5.955814 7.009109 8.972992 8.261300 6.070369 45 H 4.829106 5.474575 7.277521 6.600893 4.538207 46 H 5.804372 6.861066 8.438347 6.353526 4.009359 47 H 5.388476 6.968903 8.867587 7.527627 5.133125 48 H 6.710685 8.105477 9.918272 8.070960 5.680775 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966484 4.506674 0.000000 45 H 4.552402 7.169192 6.066688 1.778073 0.000000 46 H 3.522732 6.479685 6.126831 4.755439 4.377615 47 H 4.896003 6.910721 6.020196 4.915420 4.848548 48 H 3.518279 5.183666 4.622093 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 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): 0.2358991 0.0722503 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8942524186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000002 -0.000004 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 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3310 1987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2423 621. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000062 -0.000002947 -0.000001169 2 9 -0.000001119 -0.000001266 -0.000000227 3 9 0.000000885 0.000002952 0.000001035 4 8 0.000000310 0.000000977 0.000000234 5 7 -0.000002232 0.000000321 0.000001245 6 7 -0.000002202 0.000001628 0.000000814 7 7 -0.000002719 0.000002227 0.000001965 8 7 0.000000659 -0.000000887 -0.000000523 9 7 0.000001173 0.000001146 0.000000227 10 6 -0.000002533 0.000002268 0.000001622 11 6 -0.000002498 0.000001080 0.000001191 12 6 -0.000001039 0.000000019 0.000000261 13 6 -0.000000005 -0.000000158 0.000000110 14 6 0.000000609 -0.000001077 -0.000000614 15 6 0.000001833 -0.000000950 -0.000000905 16 6 0.000000350 -0.000001680 -0.000000658 17 6 0.000000131 -0.000002610 -0.000001100 18 6 0.000000433 -0.000001413 -0.000000936 19 6 0.000001103 0.000000957 -0.000000389 20 6 0.000000604 -0.000000859 -0.000000519 21 6 0.000000275 -0.000001420 -0.000000590 22 6 0.000000529 -0.000000945 -0.000000601 23 6 0.000000948 0.000000144 0.000000012 24 6 0.000001316 0.000000763 0.000000054 25 6 0.000001335 0.000000082 -0.000000216 26 6 -0.000000040 0.000000397 0.000000145 27 6 0.000000504 0.000001486 0.000000499 28 6 0.000000709 0.000001832 0.000000335 29 6 0.000000021 0.000001173 0.000000568 30 6 -0.000000452 0.000000062 0.000000146 31 6 -0.000000395 -0.000000283 -0.000000157 32 1 -0.000002827 0.000002947 0.000002015 33 1 -0.000002718 0.000000900 0.000000919 34 1 0.000000525 0.000000560 0.000000128 35 1 0.000000117 -0.000001772 -0.000000771 36 1 0.000000018 -0.000003334 -0.000001360 37 1 -0.000000311 -0.000002271 -0.000000867 38 1 0.000000028 -0.000001317 -0.000000582 39 1 0.000001796 0.000001567 0.000000149 40 1 0.000001508 0.000000571 -0.000000220 41 1 0.000000889 0.000002042 0.000000641 42 1 0.000000145 0.000001490 0.000000588 43 1 -0.000000818 -0.000000484 0.000000053 44 1 -0.000001899 -0.000000929 0.000000128 45 1 -0.000001501 -0.000000592 0.000000159 46 1 0.000002249 -0.000000175 -0.000000707 47 1 0.000002281 -0.000001623 -0.000001307 48 1 0.000001965 -0.000000599 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000085 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 107 180 DE= -7.91D-11 DEPred=-1.26D-11 R= 6.27D+00 Trust test= 6.27D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00274 0.00428 0.00593 0.00705 Eigenvalues --- 0.00736 0.01026 0.01185 0.01552 0.01630 Eigenvalues --- 0.01737 0.01834 0.01950 0.02087 0.02111 Eigenvalues --- 0.02151 0.02153 0.02175 0.02189 0.02203 Eigenvalues --- 0.02209 0.02216 0.02234 0.02238 0.02254 Eigenvalues --- 0.02269 0.02276 0.02293 0.02378 0.02440 Eigenvalues --- 0.02500 0.03002 0.03312 0.03790 0.04514 Eigenvalues --- 0.04737 0.04987 0.05195 0.05407 0.05569 Eigenvalues --- 0.05669 0.05885 0.06546 0.07006 0.07118 Eigenvalues --- 0.07675 0.08265 0.08832 0.09417 0.12809 Eigenvalues --- 0.14337 0.14820 0.15532 0.15937 0.15979 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16019 0.16041 0.16233 0.17288 0.17849 Eigenvalues --- 0.19092 0.20113 0.21853 0.21976 0.22189 Eigenvalues --- 0.22896 0.22967 0.23100 0.23683 0.23927 Eigenvalues --- 0.24362 0.24552 0.24698 0.24893 0.25021 Eigenvalues --- 0.25087 0.25356 0.25618 0.25819 0.27622 Eigenvalues --- 0.27850 0.29403 0.30374 0.30939 0.31284 Eigenvalues --- 0.33465 0.33970 0.34286 0.34572 0.34604 Eigenvalues --- 0.34685 0.34788 0.35005 0.35385 0.35483 Eigenvalues --- 0.35502 0.35521 0.35551 0.35587 0.35623 Eigenvalues --- 0.35847 0.35977 0.36159 0.36574 0.37458 Eigenvalues --- 0.38912 0.40017 0.40472 0.42554 0.42720 Eigenvalues --- 0.43615 0.43697 0.45681 0.45868 0.45950 Eigenvalues --- 0.46958 0.47007 0.47291 0.47558 0.48081 Eigenvalues --- 0.48555 0.49938 0.50053 0.51693 0.52604 Eigenvalues --- 0.52944 0.53725 0.54435 0.56376 0.60116 Eigenvalues --- 0.64611 0.68023 1.30095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.15350089D-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= 2.32895480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 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 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00001 -0.00001 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23693 -0.00000 0.00000 0.00000 0.00000 1.23693 D6 -0.88288 -0.00000 0.00000 0.00000 0.00000 -0.88288 D7 -2.98107 0.00000 0.00000 0.00000 0.00000 -2.98106 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D11 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D12 -3.07920 -0.00000 0.00000 -0.00000 -0.00000 -3.07920 D13 0.07110 -0.00000 0.00000 -0.00000 -0.00000 0.07110 D14 -1.57203 0.00000 0.00000 0.00000 0.00000 -1.57202 D15 2.57297 -0.00000 0.00000 0.00000 0.00000 2.57298 D16 0.52033 0.00000 0.00000 0.00000 0.00000 0.52034 D17 1.49284 0.00000 0.00000 0.00000 0.00000 1.49284 D18 -0.64535 0.00000 0.00000 0.00000 0.00000 -0.64534 D19 -2.69799 0.00000 0.00000 0.00000 0.00000 -2.69799 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 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00506 D25 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12764 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 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0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.343085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.947420 6.664900 2 9 0 -2.011504 10.803154 2.889746 3 9 0 2.350419 9.529465 -0.057397 4 8 0 1.107016 8.410667 4.442207 5 7 0 1.134184 11.170677 5.057514 6 7 0 2.182726 10.901389 5.860925 7 7 0 2.701776 12.555565 4.412722 8 7 0 -0.483068 7.355957 6.490667 9 7 0 3.712709 4.225058 12.039381 10 6 0 3.095509 11.755988 5.439331 11 6 0 1.462247 12.152959 4.199074 12 6 0 -0.086743 10.392936 5.137925 13 6 0 -0.044998 9.172807 4.182695 14 6 0 -1.330254 8.307959 4.366112 15 6 0 -1.303597 7.079384 3.446947 16 6 0 -1.463259 7.860829 5.798739 17 6 0 -2.194720 7.255894 8.035802 18 6 0 -0.876009 7.013134 7.769661 19 6 0 2.938099 4.698338 11.320508 20 6 0 0.107473 6.424451 8.696815 21 6 0 -0.143001 6.372017 10.074292 22 6 0 0.779600 5.803838 10.938402 23 6 0 1.975779 5.285801 10.427676 24 6 0 2.242423 5.340282 9.055339 25 6 0 1.310188 5.907550 8.199282 26 6 0 0.061074 9.664471 2.744107 27 6 0 1.175282 9.353171 1.965810 28 6 0 1.265829 9.842498 0.671811 29 6 0 0.286634 10.641030 0.103429 30 6 0 -0.829851 10.957633 0.870892 31 6 0 -0.920231 10.467514 2.162856 32 1 0 4.075931 11.808749 5.890973 33 1 0 0.774602 12.537111 3.457962 34 1 0 0.973771 7.975254 5.303781 35 1 0 -2.195507 8.928256 4.118770 36 1 0 -2.751240 7.051365 8.938349 37 1 0 -1.057106 6.792556 10.479335 38 1 0 0.584390 5.766379 12.004036 39 1 0 3.171425 4.937542 8.667892 40 1 0 1.505834 5.947238 7.134019 41 1 0 1.965594 8.736357 2.373606 42 1 0 0.399998 11.002662 -0.911407 43 1 0 -1.629124 11.578453 0.483696 44 1 0 -0.935004 11.038171 4.903701 45 1 0 -0.171302 10.052906 6.171595 46 1 0 -0.415670 6.478944 3.655530 47 1 0 -2.191466 6.465204 3.611177 48 1 0 -1.283141 7.386027 2.398777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828302 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660537 4.226026 4.800437 0.000000 5 N 5.455330 3.837922 5.507732 2.827897 0.000000 6 N 5.987620 5.140926 6.077568 3.061636 1.348120 7 N 7.641849 5.254086 5.409501 4.441206 2.188838 8 N 2.555509 5.214012 7.458547 2.799458 4.384236 9 N 9.343828 12.639374 13.278727 9.056821 10.180220 10 C 7.260417 5.787042 5.977171 4.017404 2.082106 11 C 6.584097 3.950096 5.078298 3.766969 1.345147 12 C 4.072529 2.987858 5.803164 2.416294 1.449831 13 C 4.022200 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723248 3.831197 5.624514 2.928124 5.027463 16 C 1.734123 4.173738 7.184902 2.957839 4.272145 17 C 1.716959 6.252880 9.556531 5.014866 5.939472 18 C 2.539534 6.282290 8.832021 4.117940 5.355537 19 C 8.188716 11.525844 12.375050 8.027781 9.185335 20 C 3.984517 7.575299 9.555529 4.800607 6.068387 21 C 4.696665 8.645460 10.901272 6.118743 7.058782 22 C 6.071687 9.877464 11.715603 7.007375 7.969538 23 C 6.755366 10.156771 11.317499 6.807743 8.011161 24 C 6.293535 9.271106 10.030098 5.656625 7.155719 25 C 4.977567 7.949324 9.075962 4.519124 6.132063 26 C 5.240837 2.369259 3.620463 2.355752 2.961769 27 C 6.417444 3.621010 2.346358 2.650569 3.586592 28 C 7.575756 4.072224 1.343901 4.036242 4.584297 29 C 7.801863 3.615424 2.349607 4.946973 5.053892 30 C 6.868957 2.344342 3.607701 4.795079 4.629322 31 C 5.549098 1.353477 4.062833 3.679102 3.618578 32 H 8.065757 6.861155 6.599669 4.739235 3.123406 33 H 6.732010 3.330445 4.887421 4.255206 2.134246 34 H 4.165595 4.768275 5.749170 0.974499 3.208911 35 H 2.834428 2.249355 6.202198 3.358447 4.122686 36 H 2.452826 7.156028 10.634441 6.078579 6.864848 37 H 4.417730 8.636992 11.407218 6.614274 7.305193 38 H 6.771102 10.732104 12.757658 8.027867 8.818327 39 H 7.120635 9.729087 9.893962 5.846435 7.485797 40 H 4.918531 7.346117 8.078498 3.670611 5.633321 41 H 6.582508 4.511691 2.585901 2.263259 3.717595 42 H 8.834320 4.505986 2.589167 5.989950 6.016251 43 H 7.291852 2.556634 4.508647 5.761175 5.359287 44 H 4.094831 2.295670 6.138623 3.359554 2.079124 45 H 3.531349 3.836633 6.740431 2.705888 2.048142 46 H 4.207375 4.672463 5.544615 2.582438 5.136143 47 H 3.481030 4.401211 6.593698 3.918598 5.940818 48 H 4.619215 3.528218 4.881586 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480304 6.441817 0.000000 9 N 9.224292 11.339543 7.628584 0.000000 10 C 1.319565 1.359512 5.768170 10.032771 0.000000 11 C 2.201651 1.320671 5.660996 11.374824 2.088868 12 C 2.435517 3.602599 3.348168 10.005431 3.474979 13 C 3.281343 4.363569 2.969778 10.016391 4.256142 14 C 4.615342 5.856757 2.477452 10.048911 5.712100 15 C 5.708718 6.853050 3.164489 10.350866 6.722526 16 C 4.747851 6.427216 1.301705 8.885668 6.006980 17 C 6.097685 8.073964 2.308074 7.753214 7.414784 18 C 5.302609 7.401900 1.381215 6.860045 6.610450 19 C 8.297920 10.464672 6.488041 1.157927 9.188223 20 C 5.691391 7.916718 2.466481 5.385890 6.925666 21 C 6.608834 8.853383 3.731776 4.830891 7.807557 22 C 7.330386 9.584627 4.877064 3.508252 8.428007 23 C 7.241055 9.463414 5.082471 2.596093 8.246254 24 C 6.413561 8.592160 4.250740 3.508557 7.413809 25 C 5.582801 7.776288 2.869323 4.832106 6.708870 26 C 3.968114 4.256291 4.434190 11.372062 4.565794 27 C 4.310898 4.309627 5.216638 11.585030 4.639627 28 C 5.374835 4.839121 6.565105 12.913733 5.453294 29 C 6.067266 5.297959 7.223639 13.977469 6.132272 30 C 5.829170 5.250747 6.683876 13.809329 6.075891 31 C 4.846886 4.747714 5.348163 12.568936 5.340564 32 H 2.099626 2.152036 6.400895 9.769709 1.080737 33 H 3.229959 2.150793 6.133791 12.302986 3.150014 34 H 3.214693 4.975865 1.978536 8.181324 4.337522 35 H 5.108550 6.101406 3.321215 10.943636 6.142865 36 H 6.974041 8.972898 3.350899 7.706299 8.280161 37 H 6.979164 9.173072 4.068957 5.637103 8.202530 38 H 8.164608 10.402135 5.836391 3.487593 9.234527 39 H 6.665138 8.738496 4.893298 3.488203 7.544573 40 H 5.159705 7.246082 2.520738 5.647901 6.256245 41 H 4.110462 4.391618 4.985142 10.808859 4.448994 42 H 7.003775 6.004669 8.298733 14.987758 6.940112 43 H 6.625949 5.928633 7.431461 14.701750 6.849233 44 H 3.264235 3.971111 4.035022 10.905855 4.128825 45 H 2.521485 4.196607 2.733594 9.136753 3.756162 46 H 5.583319 6.871472 2.968450 9.613140 6.584642 47 H 6.623795 7.853584 3.464610 10.531484 7.699782 48 H 6.029633 6.830788 4.169482 11.308912 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827242 3.914048 2.551042 1.534591 0.000000 16 C 5.435062 2.956863 2.518799 1.506664 2.483359 17 C 7.216310 4.762593 4.810643 3.914175 4.677910 18 C 6.680893 4.355690 4.268617 3.669748 4.344315 19 C 10.414621 8.933221 8.936896 8.922546 9.254962 20 C 7.408164 5.334069 5.287153 4.936562 5.475506 21 C 8.397279 6.366999 6.524182 6.143351 6.765283 22 C 9.284174 7.446872 7.594043 7.342827 7.879634 23 C 9.285314 7.636641 7.628377 7.536965 7.918448 24 C 8.402652 6.804445 6.607814 6.599999 6.859504 25 C 7.418216 5.607318 5.350832 5.237088 5.548851 26 C 3.205119 2.506567 1.523982 2.531170 3.006491 27 C 3.592857 3.568772 2.536965 3.623759 3.675421 28 C 4.221184 4.698788 3.806975 4.768891 4.683816 29 C 4.521317 5.054416 4.348111 5.121330 5.137438 30 C 4.214180 4.367913 3.843129 4.414492 4.679884 31 C 3.558526 3.090518 2.553830 3.112256 3.643527 32 H 3.132467 4.460881 5.181550 6.618729 7.568321 33 H 1.081515 2.856865 3.537729 4.810498 5.840019 34 H 4.348817 2.645257 1.931025 2.509671 3.071941 35 H 4.876917 2.762400 2.165312 1.092981 2.159902 36 H 8.138824 5.719166 5.868603 4.950109 5.679080 37 H 8.632655 6.514215 6.807175 6.304169 7.042550 38 H 10.123066 8.306559 8.554137 8.274260 8.860714 39 H 8.657591 7.268952 6.957000 7.080264 7.202193 40 H 6.864894 5.126882 4.638931 4.612776 4.771704 41 H 3.906259 3.820707 2.739666 3.875077 3.819062 42 H 5.344957 6.099435 5.431047 6.173120 6.106521 43 H 4.867305 5.044426 4.688195 5.085136 5.397077 44 H 2.736067 1.091209 2.188960 2.810567 4.234382 45 H 3.312030 1.091441 2.178589 2.765463 4.188990 46 H 6.001371 4.198217 2.769873 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788079 4.239789 2.812106 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539918 4.939359 3.765106 2.455004 2.421152 25 C 4.155709 3.758875 2.487237 3.722142 1.400446 26 C 3.861023 6.236336 5.758811 10.319613 6.777508 27 C 4.886750 7.252605 6.585457 10.596479 7.417819 28 C 6.136801 8.537815 7.935505 11.943768 8.799177 29 C 6.574816 8.974341 8.560635 12.967988 9.573814 30 C 5.854492 8.179344 7.946962 12.750321 9.092491 31 C 4.506588 6.813979 6.585663 11.490548 7.752106 32 H 6.802736 8.040513 7.144865 9.018451 7.253419 33 H 5.688135 7.593731 7.199277 11.311353 8.078073 34 H 2.489416 4.245086 3.229230 7.127255 3.829901 35 H 2.120821 4.259100 4.328714 9.803629 5.703617 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818106 2.734904 2.724662 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185301 5.879610 4.636446 2.673580 3.405810 40 H 3.776283 4.027393 2.685768 4.597589 2.150692 41 H 4.924949 7.180560 6.337319 9.863995 6.984303 42 H 7.639955 10.041085 9.638748 13.993077 10.647231 43 H 6.488291 8.720018 8.631025 13.624683 9.850625 44 H 3.343000 5.069769 4.941470 9.816813 6.063076 45 H 2.571649 3.923361 3.505800 8.053016 4.429462 46 H 2.756881 4.791185 4.174128 8.553958 5.068648 47 H 2.695084 4.494719 4.395866 9.426984 5.581262 48 H 3.437676 5.711739 5.399185 10.229360 6.521021 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086652 9.048540 7.955411 6.740451 27 C 8.739143 9.657212 9.422710 8.216051 7.123670 28 C 10.121052 11.043101 10.790941 9.565941 8.494033 29 C 10.854822 11.875946 11.752521 10.585827 9.433787 30 C 10.305446 11.423953 11.461822 10.391280 9.153601 31 C 8.942483 10.082138 10.175670 9.154082 7.887109 32 H 8.053422 8.508895 8.218343 7.430749 6.913883 33 H 9.089896 10.064491 10.129227 9.234689 8.168112 34 H 5.155126 6.041664 5.872945 4.756758 3.573864 35 H 6.798190 8.069736 8.394605 7.545760 6.169695 36 H 2.924857 4.245393 5.261180 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130278 8.762104 7.500368 6.509240 42 H 11.934124 12.945650 12.796108 11.610044 10.478228 43 H 11.013403 12.183965 12.307539 11.286129 10.016434 44 H 7.009656 8.170418 8.489801 7.732922 6.498078 45 H 5.364772 6.456101 6.741622 6.029168 4.846679 46 H 6.425440 7.411118 7.280424 6.125353 4.893951 47 H 6.780615 7.934284 8.075987 7.110817 5.798556 48 H 7.825705 8.926557 8.915981 7.805414 6.523580 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463564 6.245195 7.015555 7.070524 33 H 3.044794 3.539002 3.907029 3.884087 3.429570 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021711 4.065968 36 H 7.287391 8.326595 9.605359 10.008506 9.167035 37 H 8.326583 9.166265 10.530228 11.147906 10.474812 38 H 10.060580 10.676151 12.062273 12.863721 12.365116 39 H 8.192032 8.270446 9.572210 10.686526 10.632259 40 H 5.930976 6.198389 7.549223 8.540920 8.353816 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746465 3.990455 4.917539 4.969179 4.034984 45 H 3.457247 4.471190 5.688343 6.113775 5.417534 46 H 3.347471 3.694248 4.800366 5.516667 5.290030 47 H 4.007625 4.731023 5.656755 5.990225 5.435539 48 H 2.667860 3.178201 3.938770 4.281105 3.911046 31 32 33 34 35 31 C 0.000000 32 H 6.376473 0.000000 33 H 2.972035 4.165192 0.000000 34 H 4.434412 4.966274 4.925166 0.000000 35 H 2.796648 7.125228 4.720387 3.515222 0.000000 36 H 7.805765 8.861685 8.518193 5.285770 5.201913 37 H 9.093287 8.518411 9.254985 5.684153 6.805436 38 H 11.009695 9.277426 10.904787 7.065704 8.938832 39 H 9.467721 7.466117 9.520588 5.037323 8.088527 40 H 7.143609 6.519806 7.581195 2.783111 5.628331 41 H 3.371841 5.124937 4.127956 3.185736 4.516324 42 H 3.388286 7.773972 4.646100 6.937073 6.028473 43 H 2.134547 7.863799 3.942484 6.556776 4.534103 44 H 2.799660 5.165072 2.694390 3.631108 2.580063 45 H 4.099120 4.604424 3.798660 2.526050 3.094566 46 H 4.288514 7.319734 6.177149 2.624160 3.062930 47 H 4.442089 8.545830 6.759370 3.894082 2.514814 48 H 3.111740 7.776603 5.647110 3.725572 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959722 2.479203 0.000000 41 H 8.257334 8.866674 10.172201 7.450038 5.536433 42 H 11.070716 12.230991 13.937766 11.671738 9.566037 43 H 9.655818 11.097063 13.091908 11.581366 9.260957 44 H 5.955814 7.009126 8.973021 8.261330 6.070387 45 H 4.829105 5.474591 7.277551 6.600930 4.538232 46 H 5.804371 6.861057 8.438330 6.353498 4.009335 47 H 5.388477 6.968896 8.867570 7.527597 5.133101 48 H 6.710686 8.105474 9.918262 8.070938 5.680757 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484774 5.966488 4.506678 0.000000 45 H 4.552400 7.169194 6.066691 1.778073 0.000000 46 H 3.522735 6.479680 6.126825 4.755438 4.377614 47 H 4.896005 6.910715 6.020189 4.915418 4.848547 48 H 3.518282 5.183660 4.622085 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358992 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932272143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000027 0.000007 -0.000008 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 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2735 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000120 -0.000003001 -0.000001310 2 9 -0.000000892 -0.000001373 -0.000000328 3 9 0.000001147 0.000002865 0.000000815 4 8 0.000000499 0.000000802 0.000000279 5 7 -0.000001799 0.000000895 0.000000635 6 7 -0.000002035 0.000001388 0.000001296 7 7 -0.000002964 0.000002124 0.000001551 8 7 0.000000616 -0.000000957 -0.000000627 9 7 0.000001420 0.000001232 0.000000078 10 6 -0.000002655 0.000002177 0.000001754 11 6 -0.000002697 0.000001325 0.000001261 12 6 -0.000001534 -0.000000447 0.000000319 13 6 -0.000000198 0.000000128 -0.000000068 14 6 0.000000512 -0.000001095 -0.000000555 15 6 0.000001913 -0.000000887 -0.000000871 16 6 0.000000364 -0.000001377 -0.000000790 17 6 0.000000173 -0.000002616 -0.000001132 18 6 0.000000455 -0.000001565 -0.000000708 19 6 0.000000942 0.000000842 0.000000178 20 6 0.000000592 -0.000000983 -0.000000488 21 6 0.000000174 -0.000001416 -0.000000682 22 6 0.000000370 -0.000000946 -0.000000419 23 6 0.000001041 0.000000167 -0.000000249 24 6 0.000001432 0.000000710 -0.000000115 25 6 0.000001162 0.000000173 -0.000000318 26 6 0.000000016 0.000000427 0.000000142 27 6 0.000000448 0.000001496 0.000000468 28 6 0.000000445 0.000001824 0.000000827 29 6 0.000000074 0.000001214 0.000000417 30 6 -0.000000461 0.000000111 0.000000180 31 6 -0.000000499 -0.000000268 0.000000196 32 1 -0.000002798 0.000002944 0.000002000 33 1 -0.000002528 0.000000766 0.000001149 34 1 0.000000496 0.000000541 0.000000096 35 1 0.000000119 -0.000001774 -0.000000744 36 1 0.000000062 -0.000003288 -0.000001349 37 1 -0.000000278 -0.000002262 -0.000000875 38 1 0.000000041 -0.000001279 -0.000000551 39 1 0.000001844 0.000001600 0.000000120 40 1 0.000001534 0.000000601 -0.000000199 41 1 0.000000853 0.000002023 0.000000563 42 1 0.000000118 0.000001526 0.000000567 43 1 -0.000000803 -0.000000441 0.000000019 44 1 -0.000001792 -0.000000897 0.000000132 45 1 -0.000001499 -0.000000556 0.000000186 46 1 0.000002231 -0.000000210 -0.000000747 47 1 0.000002277 -0.000001638 -0.000001317 48 1 0.000001942 -0.000000624 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001253 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 0.000000046 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 107 181 DE= 3.41D-11 DEPred=-1.34D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00267 0.00427 0.00604 0.00699 Eigenvalues --- 0.00734 0.01026 0.01185 0.01563 0.01626 Eigenvalues --- 0.01739 0.01834 0.01951 0.02086 0.02108 Eigenvalues --- 0.02151 0.02153 0.02175 0.02189 0.02202 Eigenvalues --- 0.02210 0.02216 0.02234 0.02240 0.02253 Eigenvalues --- 0.02268 0.02276 0.02291 0.02392 0.02455 Eigenvalues --- 0.02500 0.02973 0.03248 0.03791 0.04514 Eigenvalues --- 0.04783 0.04994 0.05189 0.05427 0.05569 Eigenvalues --- 0.05669 0.05902 0.06556 0.06997 0.07144 Eigenvalues --- 0.07684 0.08247 0.08830 0.09418 0.12801 Eigenvalues --- 0.14363 0.14842 0.15540 0.15936 0.15979 Eigenvalues --- 0.15990 0.15999 0.16002 0.16005 0.16013 Eigenvalues --- 0.16020 0.16041 0.16233 0.17261 0.17849 Eigenvalues --- 0.19144 0.20114 0.21859 0.21974 0.22184 Eigenvalues --- 0.22900 0.22971 0.23119 0.23683 0.23944 Eigenvalues --- 0.24395 0.24552 0.24697 0.24893 0.25020 Eigenvalues --- 0.25088 0.25365 0.25637 0.25829 0.27628 Eigenvalues --- 0.27831 0.29398 0.30379 0.30931 0.31303 Eigenvalues --- 0.33470 0.33972 0.34270 0.34570 0.34606 Eigenvalues --- 0.34688 0.34782 0.35005 0.35385 0.35483 Eigenvalues --- 0.35502 0.35521 0.35551 0.35587 0.35621 Eigenvalues --- 0.35851 0.35979 0.36158 0.36567 0.37443 Eigenvalues --- 0.38939 0.39991 0.40449 0.42554 0.42719 Eigenvalues --- 0.43630 0.43697 0.45676 0.45867 0.45937 Eigenvalues --- 0.46984 0.47025 0.47291 0.47556 0.48081 Eigenvalues --- 0.48547 0.49938 0.50049 0.51735 0.52626 Eigenvalues --- 0.52937 0.53725 0.54380 0.56350 0.60126 Eigenvalues --- 0.64609 0.68010 1.30082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.96255211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32517266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 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=-4.927341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963078 7.947419 6.664899 2 9 0 -2.011501 10.803157 2.889751 3 9 0 2.350419 9.529466 -0.057396 4 8 0 1.107013 8.410658 4.442205 5 7 0 1.134187 11.170669 5.057514 6 7 0 2.182731 10.901379 5.860923 7 7 0 2.701777 12.555559 4.412723 8 7 0 -0.483072 7.355951 6.490663 9 7 0 3.712723 4.225083 12.039379 10 6 0 3.095513 11.755978 5.439328 11 6 0 1.462246 12.152955 4.199078 12 6 0 -0.086741 10.392929 5.137928 13 6 0 -0.044999 9.172802 4.182694 14 6 0 -1.330258 8.307956 4.366110 15 6 0 -1.303603 7.079382 3.446943 16 6 0 -1.463263 7.860825 5.798736 17 6 0 -2.194723 7.255894 8.035800 18 6 0 -0.876013 7.013130 7.769658 19 6 0 2.938104 4.698356 11.320510 20 6 0 0.107469 6.424448 8.696813 21 6 0 -0.143006 6.372013 10.074290 22 6 0 0.779597 5.803840 10.938401 23 6 0 1.975780 5.285810 10.427676 24 6 0 2.242427 5.340293 9.055340 25 6 0 1.310189 5.907555 8.199281 26 6 0 0.061074 9.664470 2.744108 27 6 0 1.175281 9.353169 1.965810 28 6 0 1.265830 9.842500 0.671813 29 6 0 0.286638 10.641038 0.103434 30 6 0 -0.829847 10.957642 0.870898 31 6 0 -0.920229 10.467518 2.162860 32 1 0 4.075936 11.808738 5.890967 33 1 0 0.774600 12.537109 3.457969 34 1 0 0.973766 7.975243 5.303777 35 1 0 -2.195509 8.928255 4.118768 36 1 0 -2.751241 7.051368 8.938349 37 1 0 -1.057114 6.792547 10.479331 38 1 0 0.584386 5.766379 12.004035 39 1 0 3.171432 4.937560 8.667894 40 1 0 1.505837 5.947247 7.134019 41 1 0 1.965591 8.736350 2.373604 42 1 0 0.400003 11.002674 -0.911401 43 1 0 -1.629118 11.578465 0.483705 44 1 0 -0.935001 11.038165 4.903706 45 1 0 -0.171298 10.052896 6.171597 46 1 0 -0.415677 6.478940 3.655525 47 1 0 -2.191473 6.465205 3.611173 48 1 0 -1.283147 7.386026 2.398774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828300 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660536 4.226026 4.800438 0.000000 5 N 5.455329 3.837918 5.507729 2.827898 0.000000 6 N 5.987621 5.140923 6.077562 3.061637 1.348120 7 N 7.641848 5.254079 5.409497 4.441210 2.188838 8 N 2.555509 5.214009 7.458547 2.799457 4.384236 9 N 9.343829 12.639362 13.278717 9.056810 10.180199 10 C 7.260418 5.787037 5.977165 4.017407 2.082106 11 C 6.584094 3.950090 5.078298 3.766973 1.345147 12 C 4.072527 2.987857 5.803164 2.416294 1.449832 13 C 4.022199 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840138 15 C 3.723249 3.831198 5.624517 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272145 17 C 1.716959 6.252877 9.556530 5.014864 5.939469 18 C 2.539534 6.282287 8.832020 4.117938 5.355535 19 C 8.188717 11.525835 12.375045 8.027774 9.185318 20 C 3.984517 7.575295 9.555529 4.800604 6.068381 21 C 4.696665 8.645456 10.901272 6.118742 7.058779 22 C 6.071687 9.877458 11.715602 7.007372 7.969531 23 C 6.755367 10.156763 11.317496 6.807738 8.011147 24 C 6.293536 9.271098 10.030095 5.656617 7.155703 25 C 4.977568 7.949318 9.075960 4.519118 6.132051 26 C 5.240836 2.369258 3.620463 2.355752 2.961767 27 C 6.417444 3.621010 2.346358 2.650569 3.586591 28 C 7.575755 4.072224 1.343901 4.036242 4.584292 29 C 7.801862 3.615423 2.349607 4.946973 5.053886 30 C 6.868956 2.344342 3.607701 4.795079 4.629316 31 C 5.549097 1.353476 4.062834 3.679102 3.618573 32 H 8.065760 6.861150 6.599660 4.739237 3.123406 33 H 6.732005 3.330438 4.887425 4.255211 2.134246 34 H 4.165594 4.768274 5.749171 0.974499 3.208914 35 H 2.834428 2.249355 6.202199 3.358447 4.122686 36 H 2.452826 7.156023 10.634441 6.078577 6.864843 37 H 4.417729 8.636989 11.407219 6.614274 7.305194 38 H 6.771101 10.732098 12.757657 8.027865 8.818320 39 H 7.120636 9.729078 9.893956 5.846425 7.485777 40 H 4.918533 7.346110 8.078494 3.670602 5.633306 41 H 6.582508 4.511691 2.585901 2.263260 3.717596 42 H 8.834320 4.505986 2.589168 5.989950 6.016244 43 H 7.291852 2.556634 4.508647 5.761175 5.359280 44 H 4.094826 2.295669 6.138624 3.359554 2.079124 45 H 3.531348 3.836633 6.740430 2.705887 2.048142 46 H 4.207376 4.672464 5.544618 2.582438 5.136145 47 H 3.481031 4.401212 6.593701 3.918598 5.940818 48 H 4.619216 3.528220 4.881588 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480306 6.441818 0.000000 9 N 9.224268 11.339520 7.628582 0.000000 10 C 1.319565 1.359512 5.768173 10.032747 0.000000 11 C 2.201651 1.320671 5.660996 11.374802 2.088868 12 C 2.435517 3.602599 3.348165 10.005412 3.474979 13 C 3.281343 4.363570 2.969777 10.016381 4.256142 14 C 4.615344 5.856758 2.477451 10.048908 5.712101 15 C 5.708720 6.853051 3.164489 10.350869 6.722527 16 C 4.747853 6.427217 1.301705 8.885667 6.006982 17 C 6.097685 8.073961 2.308074 7.753217 7.414784 18 C 5.302609 7.401899 1.381215 6.860045 6.610451 19 C 8.297901 10.464654 6.488041 1.157927 9.188205 20 C 5.691387 7.916715 2.466481 5.385890 6.925664 21 C 6.608833 8.853382 3.731777 4.830893 7.807558 22 C 7.330381 9.584621 4.877064 3.508255 8.428003 23 C 7.241041 9.463402 5.082470 2.596093 8.246241 24 C 6.413543 8.592145 4.250739 3.508554 7.413792 25 C 5.582788 7.776278 2.869322 4.832104 6.708858 26 C 3.968112 4.256288 4.434189 11.372050 4.565790 27 C 4.310894 4.309626 5.216638 11.585019 4.639624 28 C 5.374829 4.839115 6.565105 12.913722 5.453287 29 C 6.067259 5.297949 7.223638 13.977457 6.132262 30 C 5.829163 5.250737 6.683876 13.809317 6.075882 31 C 4.846881 4.747707 5.348162 12.568924 5.340557 32 H 2.099626 2.152036 6.400899 9.769683 1.080737 33 H 3.229959 2.150793 6.133790 12.302965 3.150013 34 H 3.214698 4.975871 1.978535 8.181315 4.337528 35 H 5.108552 6.101406 3.321215 10.943633 6.142866 36 H 6.974039 8.972893 3.350899 7.706303 8.280159 37 H 6.979169 9.173075 4.068958 5.637106 8.202536 38 H 8.164604 10.402130 5.836391 3.487598 9.234524 39 H 6.665114 8.738476 4.893296 3.488198 7.544550 40 H 5.159689 7.246069 2.520736 5.647898 6.256230 41 H 4.110461 4.391621 4.985141 10.808849 4.448994 42 H 7.003766 6.004657 8.298733 14.987746 6.940101 43 H 6.625942 5.928621 7.431460 14.701738 6.849222 44 H 3.264235 3.971109 4.035019 10.905835 4.128824 45 H 2.521486 4.196608 2.733592 9.136733 3.756162 46 H 5.583321 6.871475 2.968451 9.613145 6.584645 47 H 6.623796 7.853585 3.464611 10.531492 7.699783 48 H 6.029634 6.830789 4.169483 11.308914 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956862 2.518798 1.506664 2.483359 17 C 7.216306 4.762588 4.810641 3.914175 4.677912 18 C 6.680890 4.355685 4.268615 3.669748 4.344316 19 C 10.414604 8.933205 8.936888 8.922545 9.254967 20 C 7.408159 5.334062 5.287150 4.936562 5.475508 21 C 8.397276 6.366993 6.524179 6.143351 6.765285 22 C 9.284167 7.446863 7.594040 7.342827 7.879637 23 C 9.285301 7.636628 7.628371 7.536965 7.918452 24 C 8.402638 6.804430 6.607807 6.599998 6.859510 25 C 7.418205 5.607305 5.350826 5.237088 5.548856 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592859 3.568771 2.536965 3.623759 3.675422 28 C 4.221182 4.698787 3.806975 4.768891 4.683818 29 C 4.521311 5.054414 4.348111 5.121331 5.137442 30 C 4.214172 4.367911 3.843128 4.414493 4.679888 31 C 3.558520 3.090517 2.553830 3.112256 3.643530 32 H 3.132467 4.460881 5.181551 6.618731 7.568323 33 H 1.081515 2.856865 3.537730 4.810497 5.840020 34 H 4.348822 2.645257 1.931025 2.509670 3.071939 35 H 4.876916 2.762401 2.165313 1.092981 2.159902 36 H 8.138818 5.719160 5.868601 4.950109 5.679082 37 H 8.632655 6.514213 6.807175 6.304169 7.042550 38 H 10.123059 8.306551 8.554134 8.274259 8.860716 39 H 8.657572 7.268934 6.956991 7.080263 7.202199 40 H 6.864881 5.126868 4.638924 4.612776 4.771709 41 H 3.906264 3.820708 2.739667 3.875077 3.819062 42 H 5.344951 6.099433 5.431046 6.173121 6.106526 43 H 4.867296 5.044424 4.688195 5.085137 5.397081 44 H 2.736066 1.091208 2.188959 2.810566 4.234382 45 H 3.312030 1.091441 2.178590 2.765464 4.188991 46 H 6.001374 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539918 4.939361 3.765106 2.455004 2.421152 25 C 4.155709 3.758876 2.487237 3.722142 1.400446 26 C 3.861022 6.236334 5.758809 10.319605 6.777506 27 C 4.886750 7.252604 6.585456 10.596472 7.417818 28 C 6.136801 8.537814 7.935504 11.943762 8.799176 29 C 6.574816 8.974340 8.560634 12.967981 9.573813 30 C 5.854492 8.179343 7.946961 12.750313 9.092488 31 C 4.506587 6.813977 6.585661 11.490539 7.752103 32 H 6.802739 8.040514 7.144868 9.018432 7.253418 33 H 5.688133 7.593724 7.199272 11.311337 8.078067 34 H 2.489415 4.245084 3.229227 7.127249 3.829899 35 H 2.120821 4.259100 4.328714 9.803627 5.703617 36 H 3.488736 1.079879 2.209928 6.601516 2.936596 37 H 4.818106 2.734902 2.724662 4.588571 2.160816 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185301 5.879612 4.636446 2.673580 3.405810 40 H 3.776283 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180559 6.337318 9.863990 6.984302 42 H 7.639955 10.041084 9.638748 13.993070 10.647229 43 H 6.488290 8.720016 8.631023 13.624674 9.850622 44 H 3.342997 5.069762 4.941464 9.816796 6.063067 45 H 2.571649 3.923357 3.505795 8.052998 4.429454 46 H 2.756882 4.791187 4.174130 8.553965 5.068652 47 H 2.695084 4.494722 4.395868 9.426993 5.581266 48 H 3.437676 5.711740 5.399186 10.229365 6.521023 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038251 9.086649 9.048535 7.955404 6.740446 27 C 8.739143 9.657209 9.422705 8.216046 7.123666 28 C 10.121051 11.043099 10.790936 9.565936 8.494029 29 C 10.854821 11.875943 11.752516 10.585822 9.433783 30 C 10.305443 11.423949 11.461816 10.391273 9.153597 31 C 8.942480 10.082134 10.175664 9.154075 7.887103 32 H 8.053424 8.508892 8.218331 7.430733 6.913873 33 H 9.089890 10.064482 10.129214 9.234676 8.168102 34 H 5.155125 6.041662 5.872940 4.756751 3.573857 35 H 6.798189 8.069735 8.394604 7.545759 6.169694 36 H 2.924855 4.245393 5.261181 5.279980 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130277 8.762101 7.500363 6.509236 42 H 11.934122 12.945647 12.796104 11.610039 10.478225 43 H 11.013400 12.183960 12.307533 11.286123 10.016430 44 H 7.009648 8.170407 8.489787 7.732907 6.498065 45 H 5.364766 6.456091 6.741607 6.029151 4.846665 46 H 6.425444 7.411122 7.280430 6.125360 4.893957 47 H 6.780618 7.934289 8.075995 7.110826 5.798564 48 H 7.825707 8.926560 8.915985 7.805419 6.523584 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463559 6.245187 7.015544 7.070514 33 H 3.044795 3.539006 3.907031 3.884084 3.429563 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021712 4.065969 36 H 7.287389 8.326593 9.605357 10.008504 9.167033 37 H 8.326582 9.166265 10.530228 11.147906 10.474811 38 H 10.060577 10.676149 12.062270 12.863718 12.365112 39 H 8.192023 8.270438 9.572203 10.686519 10.632251 40 H 5.930970 6.198383 7.549219 8.540916 8.353811 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990456 4.917539 4.969178 4.034983 45 H 3.457247 4.471190 5.688341 6.113773 5.417533 46 H 3.347473 3.694249 4.800369 5.516671 5.290034 47 H 4.007626 4.731024 5.656758 5.990229 5.435543 48 H 2.667862 3.178203 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966280 4.925170 0.000000 35 H 2.796649 7.125229 4.720384 3.515221 0.000000 36 H 7.805763 8.861685 8.518185 5.285767 5.201913 37 H 9.093285 8.518419 9.254982 5.684154 6.805436 38 H 11.009690 9.277425 10.904779 7.065702 8.938831 39 H 9.467713 7.466093 9.520571 5.037314 8.088526 40 H 7.143603 6.519791 7.581183 2.783101 5.628331 41 H 3.371841 5.124936 4.127963 3.185737 4.516324 42 H 3.388286 7.773959 4.646096 6.937073 6.028474 43 H 2.134547 7.863787 3.942475 6.556776 4.534104 44 H 2.799660 5.165072 2.694388 3.631108 2.580063 45 H 4.099119 4.604425 3.798659 2.526050 3.094569 46 H 4.288517 7.319737 6.177152 2.624159 3.062930 47 H 4.442092 8.545831 6.759370 3.894081 2.514814 48 H 3.111744 7.776604 5.647112 3.725570 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304709 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959722 2.479203 0.000000 41 H 8.257333 8.866676 10.172200 7.450030 5.536427 42 H 11.070715 12.230991 13.937763 11.671732 9.566033 43 H 9.655816 11.097061 13.091903 11.581358 9.260952 44 H 5.955805 7.009121 8.973011 8.261313 6.070374 45 H 4.829099 5.474589 7.277542 6.600909 4.538215 46 H 5.804374 6.861059 8.438334 6.353507 4.009343 47 H 5.388481 6.968897 8.867575 7.527608 5.133111 48 H 6.710688 8.105475 9.918264 8.070944 5.680762 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966487 4.506677 0.000000 45 H 4.552400 7.169193 6.066689 1.778073 0.000000 46 H 3.522735 6.479685 6.126830 4.755438 4.377615 47 H 4.896005 6.910720 6.020194 4.915418 4.848548 48 H 3.518281 5.183665 4.622091 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722501 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937935858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000005 -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 4.22D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000022 -0.000002899 -0.000001157 2 9 -0.000001112 -0.000001259 -0.000000211 3 9 0.000000889 0.000002940 0.000001019 4 8 0.000000308 0.000000958 0.000000185 5 7 -0.000002263 0.000000591 0.000001111 6 7 -0.000002103 0.000001437 0.000000971 7 7 -0.000002963 0.000002196 0.000001806 8 7 0.000000622 -0.000000883 -0.000000424 9 7 0.000001076 0.000001233 0.000000250 10 6 -0.000002571 0.000002301 0.000001684 11 6 -0.000002348 0.000001092 0.000001106 12 6 -0.000001221 -0.000000073 0.000000274 13 6 0.000000079 -0.000000200 0.000000098 14 6 0.000000589 -0.000001117 -0.000000645 15 6 0.000001844 -0.000000906 -0.000000919 16 6 0.000000432 -0.000001654 -0.000000721 17 6 0.000000179 -0.000002691 -0.000001149 18 6 0.000000444 -0.000001435 -0.000000838 19 6 0.000001475 0.000000692 -0.000000189 20 6 0.000000631 -0.000000865 -0.000000564 21 6 0.000000245 -0.000001444 -0.000000666 22 6 0.000000382 -0.000000847 -0.000000557 23 6 0.000000830 0.000000235 -0.000000059 24 6 0.000001326 0.000000743 -0.000000106 25 6 0.000001226 0.000000157 -0.000000223 26 6 -0.000000010 0.000000377 0.000000225 27 6 0.000000544 0.000001496 0.000000477 28 6 0.000000651 0.000001870 0.000000379 29 6 0.000000052 0.000001141 0.000000561 30 6 -0.000000426 0.000000075 0.000000106 31 6 -0.000000426 -0.000000251 -0.000000139 32 1 -0.000002816 0.000002950 0.000002019 33 1 -0.000002627 0.000000817 0.000001020 34 1 0.000000504 0.000000582 0.000000091 35 1 0.000000107 -0.000001728 -0.000000767 36 1 0.000000012 -0.000003311 -0.000001392 37 1 -0.000000286 -0.000002269 -0.000000859 38 1 0.000000047 -0.000001307 -0.000000546 39 1 0.000001827 0.000001542 0.000000151 40 1 0.000001517 0.000000556 -0.000000195 41 1 0.000000879 0.000002047 0.000000631 42 1 0.000000129 0.000001484 0.000000603 43 1 -0.000000817 -0.000000486 0.000000045 44 1 -0.000001903 -0.000000893 0.000000125 45 1 -0.000001486 -0.000000597 0.000000193 46 1 0.000002270 -0.000000173 -0.000000692 47 1 0.000002280 -0.000001630 -0.000001309 48 1 0.000001958 -0.000000593 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000069 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 107 182 DE= 3.59D-11 DEPred=-4.93D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00231 0.00255 0.00428 0.00592 0.00712 Eigenvalues --- 0.00736 0.01028 0.01186 0.01549 0.01631 Eigenvalues --- 0.01744 0.01834 0.01957 0.02091 0.02117 Eigenvalues --- 0.02151 0.02154 0.02177 0.02189 0.02203 Eigenvalues --- 0.02210 0.02216 0.02234 0.02240 0.02254 Eigenvalues --- 0.02270 0.02276 0.02300 0.02387 0.02441 Eigenvalues --- 0.02500 0.03020 0.03474 0.03810 0.04514 Eigenvalues --- 0.04767 0.04987 0.05210 0.05432 0.05570 Eigenvalues --- 0.05670 0.05878 0.06547 0.07070 0.07140 Eigenvalues --- 0.07689 0.08298 0.08830 0.09422 0.12817 Eigenvalues --- 0.14336 0.14834 0.15536 0.15941 0.15979 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16020 0.16041 0.16231 0.17380 0.17850 Eigenvalues --- 0.19089 0.20112 0.21872 0.21981 0.22211 Eigenvalues --- 0.22899 0.22970 0.23095 0.23676 0.23932 Eigenvalues --- 0.24376 0.24553 0.24698 0.24897 0.25021 Eigenvalues --- 0.25092 0.25358 0.25624 0.25813 0.27623 Eigenvalues --- 0.27838 0.29402 0.30379 0.30947 0.31294 Eigenvalues --- 0.33466 0.33973 0.34292 0.34572 0.34605 Eigenvalues --- 0.34688 0.34795 0.35005 0.35386 0.35483 Eigenvalues --- 0.35502 0.35521 0.35551 0.35587 0.35624 Eigenvalues --- 0.35852 0.35977 0.36160 0.36573 0.37467 Eigenvalues --- 0.38918 0.40033 0.40483 0.42556 0.42729 Eigenvalues --- 0.43640 0.43697 0.45685 0.45868 0.45959 Eigenvalues --- 0.46978 0.47016 0.47292 0.47555 0.48082 Eigenvalues --- 0.48564 0.49937 0.50111 0.51693 0.52613 Eigenvalues --- 0.52948 0.53726 0.54435 0.56388 0.60123 Eigenvalues --- 0.64609 0.68019 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.03835003D-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= 2.30877655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 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-0.00000 -3.11092 D102 0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13602 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.268084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947439 6.664909 2 9 0 -2.011506 10.803149 2.889740 3 9 0 2.350425 9.529463 -0.057393 4 8 0 1.107019 8.410675 4.442212 5 7 0 1.134178 11.170689 5.057509 6 7 0 2.182722 10.901408 5.860921 7 7 0 2.701764 12.555579 4.412711 8 7 0 -0.483065 7.355957 6.490669 9 7 0 3.712698 4.225028 12.039378 10 6 0 3.095500 11.756009 5.439323 11 6 0 1.462236 12.152967 4.199064 12 6 0 -0.086746 10.392943 5.137924 13 6 0 -0.044996 9.172810 4.182697 14 6 0 -1.330251 8.307959 4.366115 15 6 0 -1.303590 7.079382 3.446954 16 6 0 -1.463255 7.860834 5.798743 17 6 0 -2.194714 7.255910 8.035809 18 6 0 -0.876006 7.013140 7.769665 19 6 0 2.938092 4.698313 11.320504 20 6 0 0.107474 6.424449 8.696817 21 6 0 -0.142999 6.372015 10.074295 22 6 0 0.779600 5.803829 10.938403 23 6 0 1.975775 5.285784 10.427674 24 6 0 2.242418 5.340265 9.055337 25 6 0 1.310185 5.907541 8.199282 26 6 0 0.061076 9.664471 2.744107 27 6 0 1.175286 9.353173 1.965813 28 6 0 1.265833 9.842495 0.671813 29 6 0 0.286637 10.641022 0.103427 30 6 0 -0.829851 10.957625 0.870887 31 6 0 -0.920231 10.467510 2.162853 32 1 0 4.075922 11.808776 5.890964 33 1 0 0.774590 12.537113 3.457951 34 1 0 0.973773 7.975260 5.303785 35 1 0 -2.195504 8.928254 4.118770 36 1 0 -2.751233 7.051387 8.938358 37 1 0 -1.057100 6.792559 10.479339 38 1 0 0.584391 5.766370 12.004037 39 1 0 3.171416 4.937520 8.667888 40 1 0 1.505830 5.947230 7.134019 41 1 0 1.965599 8.736362 2.373612 42 1 0 0.400001 11.002652 -0.911410 43 1 0 -1.629125 11.578441 0.483689 44 1 0 -0.935010 11.038173 4.903698 45 1 0 -0.171302 10.052914 6.171595 46 1 0 -0.415661 6.478945 3.655539 47 1 0 -2.191457 6.465201 3.611185 48 1 0 -1.283133 7.386022 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828297 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660534 4.226026 4.800437 0.000000 5 N 5.455319 3.837920 5.507731 2.827898 0.000000 6 N 5.987611 5.140925 6.077565 3.061637 1.348120 7 N 7.641838 5.254081 5.409496 4.441207 2.188838 8 N 2.555509 5.214015 7.458547 2.799460 4.384245 9 N 9.343828 12.639385 13.278731 9.056828 10.180249 10 C 7.260408 5.787039 5.977167 4.017405 2.082106 11 C 6.584085 3.950091 5.078295 3.766969 1.345147 12 C 4.072518 2.987859 5.803164 2.416294 1.449831 13 C 4.022196 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723255 3.831197 5.624515 2.928125 5.027463 16 C 1.734123 4.173738 7.184902 2.957839 4.272145 17 C 1.716959 6.252879 9.556530 5.014864 5.939469 18 C 2.539534 6.282292 8.832020 4.117940 5.355543 19 C 8.188716 11.525853 12.375051 8.027786 9.185361 20 C 3.984517 7.575303 9.555529 4.800609 6.068400 21 C 4.696665 8.645466 10.901272 6.118744 7.058795 22 C 6.071687 9.877471 11.715604 7.007377 7.969556 23 C 6.755367 10.156779 11.317500 6.807747 8.011183 24 C 6.293535 9.271113 10.030099 5.656630 7.155743 25 C 4.977568 7.949329 9.075963 4.519129 6.132083 26 C 5.240833 2.369259 3.620463 2.355752 2.961767 27 C 6.417442 3.621010 2.346358 2.650569 3.586591 28 C 7.575754 4.072224 1.343901 4.036242 4.584295 29 C 7.801860 3.615423 2.349606 4.946973 5.053890 30 C 6.868954 2.344342 3.607701 4.795079 4.629320 31 C 5.549094 1.353477 4.062833 3.679102 3.618576 32 H 8.065749 6.861152 6.599664 4.739237 3.123406 33 H 6.731997 3.330439 4.887418 4.255206 2.134246 34 H 4.165592 4.768276 5.749169 0.974499 3.208917 35 H 2.834427 2.249355 6.202198 3.358447 4.122684 36 H 2.452826 7.156025 10.634440 6.078577 6.864842 37 H 4.417730 8.636998 11.407217 6.614273 7.305201 38 H 6.771101 10.732111 12.757658 8.027869 8.818343 39 H 7.120635 9.729094 9.893963 5.846442 7.485825 40 H 4.918532 7.346121 8.078498 3.670617 5.633342 41 H 6.582507 4.511692 2.585901 2.263259 3.717595 42 H 8.834318 4.505986 2.589167 5.989950 6.016249 43 H 7.291849 2.556634 4.508647 5.761175 5.359285 44 H 4.094816 2.295671 6.138625 3.359553 2.079124 45 H 3.531337 3.836635 6.740430 2.705886 2.048142 46 H 4.207382 4.672462 5.544615 2.582438 5.136144 47 H 3.481041 4.401211 6.593698 3.918599 5.940818 48 H 4.619221 3.528218 4.881586 3.307317 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480316 6.441826 0.000000 9 N 9.224327 11.339583 7.628585 0.000000 10 C 1.319565 1.359512 5.768182 10.032813 0.000000 11 C 2.201651 1.320671 5.661004 11.374855 2.088868 12 C 2.435517 3.602599 3.348175 10.005449 3.474979 13 C 3.281343 4.363568 2.969781 10.016400 4.256142 14 C 4.615343 5.856756 2.477451 10.048912 5.712100 15 C 5.708720 6.853049 3.164484 10.350857 6.722526 16 C 4.747853 6.427216 1.301705 8.885669 6.006981 17 C 6.097683 8.073960 2.308074 7.753214 7.414783 18 C 5.302617 7.401906 1.381215 6.860045 6.610458 19 C 8.297952 10.464707 6.488042 1.157927 9.188261 20 C 5.691408 7.916733 2.466481 5.385890 6.925684 21 C 6.608849 8.853399 3.731776 4.830891 7.807575 22 C 7.330408 9.584649 4.877064 3.508251 8.428032 23 C 7.241083 9.463444 5.082471 2.596092 8.246286 24 C 6.413592 8.592190 4.250740 3.508558 7.413843 25 C 5.582827 7.776312 2.869323 4.832107 6.708897 26 C 3.968113 4.256287 4.434192 11.372069 4.565791 27 C 4.310896 4.309623 5.216639 11.585035 4.639624 28 C 5.374832 4.839116 6.565106 12.913738 5.453289 29 C 6.067263 5.297953 7.223639 13.977475 6.132267 30 C 5.829167 5.250740 6.683878 13.809337 6.075887 31 C 4.846884 4.747709 5.348165 12.568944 5.340560 32 H 2.099626 2.152036 6.400908 9.769758 1.080737 33 H 3.229959 2.150793 6.133797 12.303014 3.150014 34 H 3.214700 4.975871 1.978537 8.181330 4.337529 35 H 5.108550 6.101404 3.321215 10.943638 6.142864 36 H 6.974037 8.972892 3.350899 7.706298 8.280157 37 H 6.979174 9.173083 4.068958 5.637101 8.202542 38 H 8.164628 10.402157 5.836392 3.487591 9.234550 39 H 6.665174 8.738532 4.893297 3.488205 7.544614 40 H 5.159733 7.246106 2.520737 5.647902 6.256273 41 H 4.110461 4.391615 4.985142 10.808863 4.448991 42 H 7.003771 6.004662 8.298733 14.987764 6.940106 43 H 6.625947 5.928627 7.431463 14.701758 6.849228 44 H 3.264235 3.971111 4.035027 10.905873 4.128825 45 H 2.521485 4.196608 2.733603 9.136772 3.756162 46 H 5.583321 6.871472 2.968443 9.613129 6.584644 47 H 6.623797 7.853583 3.464604 10.531470 7.699782 48 H 6.029634 6.830786 4.169478 11.308903 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754994 2.547381 1.559964 0.000000 15 C 5.827240 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956863 2.518799 1.506664 2.483359 17 C 7.216306 4.762588 4.810641 3.914175 4.677912 18 C 6.680898 4.355693 4.268618 3.669748 4.344312 19 C 10.414649 8.933238 8.936903 8.922546 9.254952 20 C 7.408177 5.334077 5.287156 4.936562 5.475500 21 C 8.397292 6.367007 6.524185 6.143351 6.765278 22 C 9.284193 7.446883 7.594048 7.342827 7.879627 23 C 9.285338 7.636656 7.628383 7.536965 7.918439 24 C 8.402677 6.804460 6.607821 6.599998 6.859494 25 C 7.418235 5.607331 5.350837 5.237087 5.548843 26 C 3.205115 2.506567 1.523982 2.531170 3.006491 27 C 3.592854 3.568772 2.536965 3.623759 3.675422 28 C 4.221179 4.698788 3.806975 4.768891 4.683816 29 C 4.521311 5.054416 4.348111 5.121329 5.137438 30 C 4.214174 4.367914 3.843129 4.414492 4.679884 31 C 3.558521 3.090518 2.553830 3.112256 3.643527 32 H 3.132467 4.460881 5.181551 6.618730 7.568323 33 H 1.081515 2.856865 3.537727 4.810494 5.840015 34 H 4.348821 2.645260 1.931025 2.509669 3.071938 35 H 4.876913 2.762399 2.165312 1.092981 2.159902 36 H 8.138818 5.719160 5.868600 4.950109 5.679083 37 H 8.632664 6.514220 6.807177 6.304170 7.042547 38 H 10.123084 8.306570 8.554141 8.274260 8.860708 39 H 8.657619 7.268969 6.957007 7.080263 7.202181 40 H 6.864913 5.126895 4.638937 4.612775 4.771693 41 H 3.906257 3.820707 2.739666 3.875077 3.819063 42 H 5.344952 6.099435 5.431047 6.173120 6.106521 43 H 4.867300 5.044427 4.688196 5.085135 5.397077 44 H 2.736068 1.091209 2.188960 2.810565 4.234381 45 H 3.312031 1.091442 2.178589 2.765463 4.188990 46 H 6.001370 4.198217 2.769873 2.164875 1.091994 47 H 6.785702 4.710403 3.502152 2.169644 1.092016 48 H 5.788076 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539918 4.939359 3.765106 2.455004 2.421152 25 C 4.155709 3.758875 2.487237 3.722142 1.400446 26 C 3.861022 6.236334 5.758812 10.319618 6.777511 27 C 4.886750 7.252604 6.585457 10.596482 7.417820 28 C 6.136801 8.537813 7.935505 11.943772 8.799178 29 C 6.574815 8.974340 8.560635 12.967992 9.573816 30 C 5.854492 8.179343 7.946963 12.750328 9.092493 31 C 4.506587 6.813978 6.585664 11.490555 7.752109 32 H 6.802738 8.040512 7.144875 9.018494 7.253439 33 H 5.688132 7.593725 7.199280 11.311378 8.078083 34 H 2.489415 4.245083 3.229229 7.127260 3.829903 35 H 2.120821 4.259100 4.328715 9.803631 5.703618 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818107 2.734904 2.724662 4.588570 2.160816 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185301 5.879610 4.636446 2.673580 3.405810 40 H 3.776283 4.027393 2.685768 4.597589 2.150692 41 H 4.924948 7.180559 6.337318 9.863998 6.984303 42 H 7.639954 10.041084 9.638748 13.993081 10.647232 43 H 6.488290 8.720016 8.631026 13.624690 9.850628 44 H 3.342997 5.069762 4.941471 9.816829 6.063082 45 H 2.571649 3.923356 3.505804 8.053033 4.429472 46 H 2.756881 4.791187 4.174124 8.553946 5.068641 47 H 2.695084 4.494723 4.395862 9.426970 5.581254 48 H 3.437676 5.711740 5.399182 10.229351 6.521016 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038256 9.086656 9.048545 7.955415 6.740455 27 C 8.739144 9.657213 9.422713 8.216054 7.123672 28 C 10.121053 11.043103 10.790943 9.565943 8.494034 29 C 10.854825 11.875949 11.752525 10.585831 9.433789 30 C 10.305449 11.423958 11.461827 10.391284 9.153604 31 C 8.942487 10.082143 10.175676 9.154088 7.887112 32 H 8.053441 8.508923 8.218381 7.430789 6.913914 33 H 9.089907 10.064507 10.129248 9.234710 8.168128 34 H 5.155127 6.041667 5.872949 4.756764 3.573869 35 H 6.798191 8.069738 8.394607 7.545761 6.169695 36 H 2.924856 4.245393 5.261180 5.279978 4.283659 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130278 8.762106 7.500370 6.509241 42 H 11.934126 12.945653 12.796112 11.610046 10.478230 43 H 11.013408 12.183970 12.307545 11.286134 10.016438 44 H 7.009663 8.170428 8.489814 7.732936 6.498089 45 H 5.364782 6.456113 6.741637 6.029185 4.846694 46 H 6.425434 7.411109 7.280412 6.125340 4.893939 47 H 6.780608 7.934274 8.075974 7.110803 5.798544 48 H 7.825701 8.926551 8.915973 7.805405 6.523572 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533511 5.463560 6.245190 7.015549 7.070519 33 H 3.044790 3.538998 3.907026 3.884082 3.429564 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021711 4.065968 36 H 7.287389 8.326593 9.605357 10.008504 9.167033 37 H 8.326585 9.166265 10.530228 11.147908 10.474816 38 H 10.060584 10.676153 12.062274 12.863725 12.365121 39 H 8.192037 8.270450 9.572213 10.686529 10.632264 40 H 5.930980 6.198391 7.549225 8.540922 8.353818 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969181 4.034986 45 H 3.457247 4.471190 5.688342 6.113775 5.417535 46 H 3.347471 3.694248 4.800366 5.516667 5.290029 47 H 4.007625 4.731024 5.656755 5.990225 5.435538 48 H 2.667860 3.178202 3.938771 4.281105 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972028 4.165193 0.000000 34 H 4.434412 4.966282 4.925168 0.000000 35 H 2.796648 7.125228 4.720382 3.515221 0.000000 36 H 7.805763 8.861682 8.518186 5.285767 5.201913 37 H 9.093291 8.518424 9.254993 5.684153 6.805439 38 H 11.009700 9.277452 10.904803 7.065705 8.938834 39 H 9.467727 7.466164 9.520612 5.037330 8.088527 40 H 7.143612 6.519838 7.581210 2.783118 5.628330 41 H 3.371841 5.124935 4.127954 3.185735 4.516324 42 H 3.388286 7.773965 4.646096 6.937072 6.028473 43 H 2.134547 7.863793 3.942478 6.556776 4.534103 44 H 2.799662 5.165072 2.694391 3.631110 2.580061 45 H 4.099121 4.604424 3.798660 2.526052 3.094567 46 H 4.288514 7.319737 6.177146 2.624157 3.062930 47 H 4.442089 8.545831 6.759366 3.894079 2.514814 48 H 3.111740 7.776603 5.647105 3.725569 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464195 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959721 2.479203 0.000000 41 H 8.257333 8.866673 10.172201 7.450041 5.536435 42 H 11.070714 12.230993 13.937770 11.671741 9.566038 43 H 9.655816 11.097067 13.091915 11.581371 9.260959 44 H 5.955804 7.009131 8.973031 8.261346 6.070398 45 H 4.829098 5.474597 7.277562 6.600948 4.538246 46 H 5.804375 6.861053 8.438322 6.353484 4.009323 47 H 5.388482 6.968893 8.867562 7.527580 5.133087 48 H 6.710689 8.105472 9.918257 8.070927 5.680748 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484775 5.966490 4.506681 0.000000 45 H 4.552398 7.169195 6.066692 1.778074 0.000000 46 H 3.522736 6.479680 6.126825 4.755437 4.377614 47 H 4.896006 6.910715 6.020189 4.915417 4.848547 48 H 3.518283 5.183660 4.622085 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929678653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 3.44D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2415 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3025 2460. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000073 -0.000003028 -0.000001367 2 9 -0.000000911 -0.000001369 -0.000000283 3 9 0.000001159 0.000002863 0.000000819 4 8 0.000000501 0.000000713 0.000000339 5 7 -0.000001685 0.000000661 0.000000674 6 7 -0.000002168 0.000001432 0.000001177 7 7 -0.000002709 0.000002108 0.000001545 8 7 0.000000577 -0.000000940 -0.000000595 9 7 0.000001504 0.000001199 0.000000008 10 6 -0.000002686 0.000002256 0.000001719 11 6 -0.000002776 0.000001404 0.000001527 12 6 -0.000001577 -0.000000464 0.000000307 13 6 -0.000000213 0.000000254 -0.000000022 14 6 0.000000488 -0.000001114 -0.000000593 15 6 0.000001910 -0.000000861 -0.000000818 16 6 0.000000443 -0.000001425 -0.000000755 17 6 0.000000130 -0.000002571 -0.000001080 18 6 0.000000503 -0.000001565 -0.000000856 19 6 0.000000723 0.000000951 0.000000212 20 6 0.000000601 -0.000000995 -0.000000521 21 6 0.000000159 -0.000001413 -0.000000592 22 6 0.000000538 -0.000001050 -0.000000412 23 6 0.000001053 0.000000180 -0.000000343 24 6 0.000001420 0.000000725 0.000000058 25 6 0.000001196 0.000000140 -0.000000330 26 6 -0.000000086 0.000000420 0.000000186 27 6 0.000000497 0.000001471 0.000000418 28 6 0.000000414 0.000001846 0.000000781 29 6 0.000000062 0.000001225 0.000000417 30 6 -0.000000406 0.000000116 0.000000149 31 6 -0.000000474 -0.000000297 0.000000157 32 1 -0.000002806 0.000002943 0.000001982 33 1 -0.000002594 0.000000821 0.000001055 34 1 0.000000515 0.000000557 0.000000049 35 1 0.000000112 -0.000001768 -0.000000766 36 1 0.000000069 -0.000003301 -0.000001314 37 1 -0.000000302 -0.000002252 -0.000000888 38 1 0.000000035 -0.000001288 -0.000000579 39 1 0.000001830 0.000001621 0.000000117 40 1 0.000001522 0.000000619 -0.000000204 41 1 0.000000862 0.000002010 0.000000575 42 1 0.000000115 0.000001520 0.000000592 43 1 -0.000000800 -0.000000445 0.000000036 44 1 -0.000001782 -0.000000905 0.000000138 45 1 -0.000001493 -0.000000531 0.000000142 46 1 0.000002233 -0.000000213 -0.000000752 47 1 0.000002280 -0.000001637 -0.000001323 48 1 0.000001942 -0.000000624 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000067 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 107 183 DE= -2.46D-11 DEPred=-1.27D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00231 0.00252 0.00429 0.00630 0.00702 Eigenvalues --- 0.00735 0.01028 0.01185 0.01571 0.01629 Eigenvalues --- 0.01738 0.01835 0.01961 0.02089 0.02114 Eigenvalues --- 0.02151 0.02154 0.02177 0.02189 0.02202 Eigenvalues --- 0.02210 0.02217 0.02234 0.02241 0.02254 Eigenvalues --- 0.02269 0.02276 0.02297 0.02407 0.02466 Eigenvalues --- 0.02501 0.03009 0.03407 0.03808 0.04514 Eigenvalues --- 0.04793 0.04995 0.05197 0.05421 0.05570 Eigenvalues --- 0.05669 0.05917 0.06575 0.07083 0.07173 Eigenvalues --- 0.07702 0.08260 0.08835 0.09417 0.12801 Eigenvalues --- 0.14362 0.14853 0.15544 0.15936 0.15979 Eigenvalues --- 0.15988 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16023 0.16041 0.16232 0.17285 0.17849 Eigenvalues --- 0.19128 0.20116 0.21855 0.21971 0.22175 Eigenvalues --- 0.22902 0.22973 0.23124 0.23660 0.23939 Eigenvalues --- 0.24373 0.24553 0.24700 0.24897 0.25019 Eigenvalues --- 0.25092 0.25361 0.25641 0.25818 0.27629 Eigenvalues --- 0.27843 0.29400 0.30382 0.30937 0.31299 Eigenvalues --- 0.33471 0.33976 0.34269 0.34571 0.34609 Eigenvalues --- 0.34688 0.34791 0.35005 0.35388 0.35483 Eigenvalues --- 0.35502 0.35521 0.35551 0.35587 0.35626 Eigenvalues --- 0.35852 0.35978 0.36160 0.36570 0.37452 Eigenvalues --- 0.38940 0.40015 0.40428 0.42554 0.42728 Eigenvalues --- 0.43523 0.43695 0.45678 0.45867 0.45942 Eigenvalues --- 0.46978 0.47019 0.47293 0.47559 0.48082 Eigenvalues --- 0.48557 0.49940 0.50025 0.51776 0.52609 Eigenvalues --- 0.52938 0.53721 0.54426 0.56367 0.60114 Eigenvalues --- 0.64612 0.68017 1.30077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.02110671D-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= 2.31178785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92736 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 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 0.00000 0.00000 -0.00000 -0.00000 1.23693 D6 -0.88287 0.00000 0.00000 -0.00000 -0.00000 -0.88288 D7 -2.98106 -0.00000 0.00000 -0.00000 -0.00000 -2.98106 D8 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 -0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00746 0.00000 0.00000 0.00001 0.00001 -0.00745 D11 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D12 -3.07920 0.00000 0.00000 -0.00000 -0.00000 -3.07921 D13 0.07110 -0.00000 0.00000 -0.00001 -0.00001 0.07109 D14 -1.57202 0.00000 0.00000 0.00000 0.00000 -1.57202 D15 2.57298 0.00000 0.00000 0.00000 0.00000 2.57298 D16 0.52034 0.00000 0.00000 0.00000 0.00000 0.52034 D17 1.49284 0.00000 0.00000 0.00001 0.00001 1.49285 D18 -0.64535 0.00000 0.00000 0.00001 0.00001 -0.64533 D19 -2.69799 0.00000 0.00000 0.00001 0.00001 -2.69797 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D24 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12764 -0.00000 0.00000 -0.00000 -0.00000 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14121 0.00000 0.00000 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0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.394123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.947430 6.664902 2 9 0 -2.011501 10.803154 2.889749 3 9 0 2.350420 9.529464 -0.057397 4 8 0 1.107014 8.410659 4.442206 5 7 0 1.134186 11.170673 5.057512 6 7 0 2.182732 10.901382 5.860918 7 7 0 2.701771 12.555569 4.412724 8 7 0 -0.483071 7.355951 6.490664 9 7 0 3.712717 4.225064 12.039374 10 6 0 3.095510 11.755986 5.439325 11 6 0 1.462240 12.152963 4.199080 12 6 0 -0.086741 10.392930 5.137926 13 6 0 -0.044998 9.172802 4.182694 14 6 0 -1.330256 8.307956 4.366110 15 6 0 -1.303599 7.079380 3.446946 16 6 0 -1.463261 7.860828 5.798737 17 6 0 -2.194719 7.255905 8.035804 18 6 0 -0.876011 7.013135 7.769660 19 6 0 2.938099 4.698344 11.320508 20 6 0 0.107470 6.424450 8.696814 21 6 0 -0.143007 6.372010 10.074291 22 6 0 0.779595 5.803832 10.938401 23 6 0 1.975778 5.285803 10.427676 24 6 0 2.242426 5.340291 9.055340 25 6 0 1.310190 5.907558 8.199282 26 6 0 0.061075 9.664469 2.744107 27 6 0 1.175283 9.353168 1.965810 28 6 0 1.265831 9.842497 0.671812 29 6 0 0.286637 10.641032 0.103431 30 6 0 -0.829847 10.957637 0.870895 31 6 0 -0.920228 10.467515 2.162858 32 1 0 4.075935 11.808746 5.890962 33 1 0 0.774591 12.537119 3.457974 34 1 0 0.973768 7.975244 5.303778 35 1 0 -2.195507 8.928253 4.118767 36 1 0 -2.751237 7.051385 8.938355 37 1 0 -1.057115 6.792542 10.479333 38 1 0 0.584382 5.766367 12.004034 39 1 0 3.171432 4.937559 8.667894 40 1 0 1.505839 5.947253 7.134020 41 1 0 1.965593 8.736351 2.373604 42 1 0 0.400002 11.002667 -0.911404 43 1 0 -1.629119 11.578459 0.483701 44 1 0 -0.935003 11.038165 4.903705 45 1 0 -0.171297 10.052898 6.171596 46 1 0 -0.415672 6.478939 3.655529 47 1 0 -2.191468 6.465202 3.611177 48 1 0 -1.283143 7.386022 2.398776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828296 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660535 4.226025 4.800438 0.000000 5 N 5.455322 3.837918 5.507730 2.827900 0.000000 6 N 5.987616 5.140922 6.077560 3.061636 1.348119 7 N 7.641841 5.254078 5.409505 4.441216 2.188838 8 N 2.555509 5.214010 7.458548 2.799458 4.384238 9 N 9.343829 12.639366 13.278719 9.056813 10.180211 10 C 7.260412 5.787036 5.977166 4.017409 2.082106 11 C 6.584087 3.950090 5.078307 3.766979 1.345147 12 C 4.072520 2.987856 5.803164 2.416294 1.449832 13 C 4.022196 2.863021 4.882992 1.405468 2.479369 14 C 2.842626 2.978213 5.882761 2.440620 3.840138 15 C 3.723253 3.831199 5.624517 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957839 4.272145 17 C 1.716959 6.252874 9.556530 5.014863 5.939464 18 C 2.539534 6.282286 8.832021 4.117938 5.355535 19 C 8.188716 11.525838 12.375048 8.027777 9.185329 20 C 3.984518 7.575295 9.555530 4.800605 6.068385 21 C 4.696665 8.645459 10.901275 6.118744 7.058786 22 C 6.071687 9.877462 11.715605 7.007376 7.969540 23 C 6.755367 10.156766 11.317498 6.807740 8.011156 24 C 6.293537 9.271099 10.030095 5.656618 7.155709 25 C 4.977569 7.949317 9.075959 4.519118 6.132053 26 C 5.240834 2.369258 3.620463 2.355752 2.961767 27 C 6.417443 3.621010 2.346358 2.650570 3.586591 28 C 7.575754 4.072224 1.343901 4.036242 4.584294 29 C 7.801860 3.615424 2.349607 4.946974 5.053888 30 C 6.868953 2.344342 3.607701 4.795079 4.629317 31 C 5.549094 1.353476 4.062834 3.679102 3.618573 32 H 8.065754 6.861149 6.599660 4.739238 3.123406 33 H 6.731997 3.330439 4.887439 4.255219 2.134246 34 H 4.165592 4.768274 5.749171 0.974499 3.208917 35 H 2.834427 2.249355 6.202198 3.358447 4.122686 36 H 2.452826 7.156020 10.634441 6.078576 6.864837 37 H 4.417729 8.636993 11.407222 6.614278 7.305201 38 H 6.771101 10.732103 12.757661 8.027869 8.818331 39 H 7.120637 9.729078 9.893955 5.846425 7.485782 40 H 4.918533 7.346108 8.078492 3.670599 5.633305 41 H 6.582507 4.511691 2.585901 2.263260 3.717597 42 H 8.834318 4.505986 2.589168 5.989950 6.016246 43 H 7.291849 2.556634 4.508647 5.761175 5.359281 44 H 4.094818 2.295669 6.138625 3.359554 2.079124 45 H 3.531341 3.836633 6.740430 2.705886 2.048142 46 H 4.207380 4.672464 5.544618 2.582436 5.136144 47 H 3.481037 4.401213 6.593701 3.918597 5.940818 48 H 4.619219 3.528222 4.881588 3.307315 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480309 6.441823 0.000000 9 N 9.224283 11.339538 7.628582 0.000000 10 C 1.319565 1.359512 5.768177 10.032765 0.000000 11 C 2.201651 1.320671 5.661000 11.374816 2.088868 12 C 2.435517 3.602600 3.348167 10.005420 3.474979 13 C 3.281342 4.363573 2.969778 10.016384 4.256143 14 C 4.615343 5.856760 2.477451 10.048908 5.712102 15 C 5.708718 6.853055 3.164487 10.350863 6.722527 16 C 4.747852 6.427217 1.301705 8.885666 6.006982 17 C 6.097681 8.073956 2.308074 7.753217 7.414780 18 C 5.302609 7.401900 1.381215 6.860045 6.610452 19 C 8.297915 10.464670 6.488041 1.157927 9.188221 20 C 5.691392 7.916719 2.466481 5.385890 6.925669 21 C 6.608842 8.853390 3.731778 4.830894 7.807567 22 C 7.330392 9.584633 4.877065 3.508255 8.428016 23 C 7.241052 9.463414 5.082471 2.596092 8.246254 24 C 6.413551 8.592155 4.250739 3.508553 7.413802 25 C 5.582792 7.776283 2.869321 4.832103 6.708863 26 C 3.968110 4.256292 4.434190 11.372054 4.565790 27 C 4.310892 4.309632 5.216639 11.585021 4.639624 28 C 5.374827 4.839122 6.565106 12.913724 5.453287 29 C 6.067257 5.297955 7.223639 13.977461 6.132263 30 C 5.829161 5.250740 6.683876 13.809321 6.075882 31 C 4.846880 4.747710 5.348162 12.568927 5.340557 32 H 2.099626 2.152036 6.400903 9.769705 1.080737 33 H 3.229959 2.150793 6.133794 12.302978 3.150013 34 H 3.214698 4.975877 1.978535 8.181317 4.337531 35 H 5.108552 6.101407 3.321215 10.943634 6.142866 36 H 6.974034 8.972886 3.350899 7.706303 8.280153 37 H 6.979178 9.173083 4.068960 5.637106 8.202546 38 H 8.164618 10.402144 5.836393 3.487599 9.234539 39 H 6.665120 8.738486 4.893295 3.488197 7.544559 40 H 5.159687 7.246071 2.520734 5.647897 6.256231 41 H 4.110458 4.391628 4.985142 10.808851 4.448995 42 H 7.003765 6.004663 8.298733 14.987749 6.940101 43 H 6.625941 5.928623 7.431460 14.701741 6.849222 44 H 3.264236 3.971109 4.035019 10.905843 4.128824 45 H 2.521487 4.196607 2.733593 9.136741 3.756162 46 H 5.583318 6.871479 2.968448 9.613137 6.584645 47 H 6.623795 7.853588 3.464608 10.531483 7.699783 48 H 6.029632 6.830793 4.169481 11.308908 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754999 2.547381 1.559964 0.000000 15 C 5.827248 3.914048 2.551042 1.534591 0.000000 16 C 5.435061 2.956860 2.518798 1.506664 2.483359 17 C 7.216300 4.762583 4.810640 3.914175 4.677913 18 C 6.680890 4.355684 4.268614 3.669748 4.344315 19 C 10.414617 8.933213 8.936892 8.922544 9.254962 20 C 7.408163 5.334064 5.287151 4.936562 5.475506 21 C 8.397282 6.366998 6.524183 6.143352 6.765282 22 C 9.284176 7.446870 7.594043 7.342828 7.879633 23 C 9.285312 7.636634 7.628374 7.536965 7.918448 24 C 8.402646 6.804433 6.607808 6.599997 6.859505 25 C 7.418209 5.607306 5.350826 5.237086 5.548852 26 C 3.205123 2.506567 1.523982 2.531170 3.006493 27 C 3.592867 3.568772 2.536965 3.623759 3.675422 28 C 4.221190 4.698787 3.806975 4.768891 4.683819 29 C 4.521318 5.054415 4.348111 5.121330 5.137442 30 C 4.214176 4.367912 3.843128 4.414493 4.679888 31 C 3.558524 3.090517 2.553830 3.112256 3.643530 32 H 3.132467 4.460882 5.181551 6.618731 7.568322 33 H 1.081515 2.856865 3.537736 4.810501 5.840026 34 H 4.348827 2.645258 1.931025 2.509669 3.071937 35 H 4.876917 2.762401 2.165313 1.092981 2.159902 36 H 8.138810 5.719154 5.868599 4.950109 5.679085 37 H 8.632662 6.514219 6.807179 6.304172 7.042549 38 H 10.123071 8.306559 8.554138 8.274261 8.860713 39 H 8.657580 7.268936 6.956991 7.080262 7.202194 40 H 6.864883 5.126865 4.638921 4.612773 4.771705 41 H 3.906272 3.820708 2.739667 3.875077 3.819062 42 H 5.344958 6.099434 5.431046 6.173121 6.106526 43 H 4.867299 5.044425 4.688195 5.085136 5.397082 44 H 2.736064 1.091209 2.188959 2.810565 4.234381 45 H 3.312029 1.091441 2.178589 2.765464 4.188990 46 H 6.001379 4.198217 2.769874 2.164876 1.091994 47 H 6.785709 4.710403 3.502152 2.169644 1.092016 48 H 5.788086 4.239790 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765107 2.455003 2.421152 25 C 4.155708 3.758877 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758809 10.319609 6.777507 27 C 4.886750 7.252603 6.585456 10.596475 7.417819 28 C 6.136801 8.537813 7.935504 11.943765 8.799176 29 C 6.574815 8.974339 8.560634 12.967984 9.573813 30 C 5.854491 8.179341 7.946961 12.750317 9.092489 31 C 4.506586 6.813975 6.585660 11.490543 7.752104 32 H 6.802739 8.040510 7.144869 9.018451 7.253424 33 H 5.688133 7.593718 7.199272 11.311349 8.078070 34 H 2.489415 4.245083 3.229227 7.127252 3.829900 35 H 2.120821 4.259100 4.328714 9.803628 5.703617 36 H 3.488736 1.079879 2.209928 6.601515 2.936596 37 H 4.818108 2.734901 2.724663 4.588570 2.160816 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185300 5.879612 4.636446 2.673580 3.405810 40 H 3.776282 4.027396 2.685768 4.597589 2.150692 41 H 4.924949 7.180559 6.337318 9.863993 6.984303 42 H 7.639954 10.041083 9.638747 13.993073 10.647230 43 H 6.488290 8.720014 8.631023 13.624678 9.850623 44 H 3.342995 5.069755 4.941462 9.816803 6.063068 45 H 2.571647 3.923351 3.505794 8.053005 4.429455 46 H 2.756882 4.791189 4.174129 8.553958 5.068649 47 H 2.695084 4.494725 4.395867 9.426985 5.581262 48 H 3.437677 5.711741 5.399185 10.229360 6.521021 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086652 9.048537 7.955405 6.740446 27 C 8.739145 9.657213 9.422708 8.216046 7.123666 28 C 10.121053 11.043102 10.790939 9.565937 8.494029 29 C 10.854824 11.875946 11.752519 10.585823 9.433783 30 C 10.305446 11.423953 11.461818 10.391274 9.153596 31 C 8.942483 10.082137 10.175667 9.154076 7.887103 32 H 8.053435 8.508907 8.218346 7.430744 6.913878 33 H 9.089896 10.064491 10.129224 9.234683 8.168106 34 H 5.155128 6.041665 5.872942 4.756752 3.573857 35 H 6.798191 8.069737 8.394605 7.545759 6.169694 36 H 2.924853 4.245391 5.261181 5.279981 4.283662 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326877 9.130280 8.762103 7.500364 6.509236 42 H 11.934125 12.945650 12.796106 11.610039 10.478225 43 H 11.013403 12.183964 12.307535 11.286124 10.016429 44 H 7.009652 8.170413 8.489792 7.732910 6.498065 45 H 5.364771 6.456098 6.741613 6.029155 4.846665 46 H 6.425440 7.411117 7.280424 6.125354 4.893952 47 H 6.780614 7.934283 8.075988 7.110820 5.798559 48 H 7.825705 8.926557 8.915981 7.805415 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463558 6.245186 7.015543 7.070513 33 H 3.044804 3.539018 3.907045 3.884096 3.429572 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021711 4.065968 36 H 7.287387 8.326593 9.605356 10.008503 9.167030 37 H 8.326586 9.166269 10.530231 11.147910 10.474815 38 H 10.060581 10.676153 12.062275 12.863723 12.365117 39 H 8.192023 8.270438 9.572202 10.686518 10.632251 40 H 5.930968 6.198381 7.549217 8.540914 8.353808 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969180 4.034984 45 H 3.457247 4.471190 5.688341 6.113774 5.417533 46 H 3.347473 3.694249 4.800369 5.516671 5.290034 47 H 4.007626 4.731024 5.656758 5.990230 5.435543 48 H 2.667862 3.178203 3.938774 4.281111 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972036 4.165192 0.000000 34 H 4.434412 4.966283 4.925177 0.000000 35 H 2.796648 7.125230 4.720386 3.515221 0.000000 36 H 7.805760 8.861679 8.518176 5.285766 5.201913 37 H 9.093290 8.518430 9.254988 5.684157 6.805439 38 H 11.009695 9.277442 10.904788 7.065706 8.938833 39 H 9.467713 7.466103 9.520579 5.037314 8.088525 40 H 7.143600 6.519792 7.581186 2.783098 5.628328 41 H 3.371841 5.124936 4.127976 3.185737 4.516324 42 H 3.388286 7.773958 4.646108 6.937073 6.028473 43 H 2.134547 7.863787 3.942480 6.556776 4.534103 44 H 2.799661 5.165072 2.694386 3.631108 2.580063 45 H 4.099120 4.604425 3.798658 2.526050 3.094569 46 H 4.288517 7.319736 6.177159 2.624156 3.062930 47 H 4.442093 8.545831 6.759376 3.894078 2.514814 48 H 3.111745 7.776603 5.647120 3.725568 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709142 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753675 4.298182 4.959722 2.479203 0.000000 41 H 8.257333 8.866679 10.172204 7.450030 5.536425 42 H 11.070713 12.230995 13.937768 11.671731 9.566031 43 H 9.655813 11.097065 13.091909 11.581358 9.260950 44 H 5.955797 7.009127 8.973018 8.261314 6.070371 45 H 4.829092 5.474596 7.277550 6.600912 4.538212 46 H 5.804378 6.861056 8.438329 6.353500 4.009339 47 H 5.388485 6.968894 8.867568 7.527601 5.133106 48 H 6.710691 8.105474 9.918262 8.070938 5.680758 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966489 4.506678 0.000000 45 H 4.552399 7.169193 6.066690 1.778073 0.000000 46 H 3.522735 6.479685 6.126830 4.755437 4.377613 47 H 4.896005 6.910720 6.020194 4.915417 4.848547 48 H 3.518281 5.183665 4.622092 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358992 0.0722500 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935736170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000008 -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 3.77D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2259 2152. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000105 -0.000002891 -0.000001115 2 9 -0.000001135 -0.000001247 -0.000000227 3 9 0.000000874 0.000002937 0.000001020 4 8 0.000000248 0.000001057 0.000000125 5 7 -0.000002395 0.000000841 0.000001078 6 7 -0.000001943 0.000001339 0.000000985 7 7 -0.000003164 0.000002181 0.000001837 8 7 0.000000647 -0.000000933 -0.000000469 9 7 0.000001064 0.000001298 0.000000257 10 6 -0.000002524 0.000002265 0.000001742 11 6 -0.000002308 0.000001025 0.000000890 12 6 -0.000001201 -0.000000083 0.000000302 13 6 0.000000185 -0.000000246 0.000000035 14 6 0.000000580 -0.000001152 -0.000000628 15 6 0.000001873 -0.000000944 -0.000000957 16 6 0.000000331 -0.000001558 -0.000000778 17 6 0.000000207 -0.000002731 -0.000001193 18 6 0.000000384 -0.000001443 -0.000000683 19 6 0.000001601 0.000000588 -0.000000178 20 6 0.000000635 -0.000000892 -0.000000519 21 6 0.000000262 -0.000001458 -0.000000768 22 6 0.000000292 -0.000000799 -0.000000580 23 6 0.000000777 0.000000257 -0.000000005 24 6 0.000001353 0.000000748 -0.000000215 25 6 0.000001170 0.000000172 -0.000000172 26 6 0.000000061 0.000000396 0.000000232 27 6 0.000000456 0.000001510 0.000000517 28 6 0.000000686 0.000001842 0.000000399 29 6 0.000000063 0.000001146 0.000000592 30 6 -0.000000483 0.000000083 0.000000129 31 6 -0.000000341 -0.000000263 -0.000000128 32 1 -0.000002812 0.000002940 0.000002030 33 1 -0.000002593 0.000000771 0.000001103 34 1 0.000000500 0.000000569 0.000000129 35 1 0.000000112 -0.000001734 -0.000000737 36 1 0.000000017 -0.000003303 -0.000001415 37 1 -0.000000283 -0.000002281 -0.000000857 38 1 0.000000050 -0.000001303 -0.000000535 39 1 0.000001834 0.000001553 0.000000166 40 1 0.000001523 0.000000554 -0.000000202 41 1 0.000000871 0.000002045 0.000000614 42 1 0.000000136 0.000001502 0.000000579 43 1 -0.000000813 -0.000000467 0.000000035 44 1 -0.000001867 -0.000000892 0.000000109 45 1 -0.000001497 -0.000000606 0.000000246 46 1 0.000002240 -0.000000165 -0.000000696 47 1 0.000002264 -0.000001637 -0.000001307 48 1 0.000001957 -0.000000590 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 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 0.000000490 RMS 0.000000066 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 107 184 DE= 1.86D-11 DEPred=-1.39D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00228 0.00248 0.00428 0.00616 0.00709 Eigenvalues --- 0.00735 0.01029 0.01185 0.01565 0.01631 Eigenvalues --- 0.01748 0.01835 0.01963 0.02091 0.02117 Eigenvalues --- 0.02151 0.02155 0.02180 0.02190 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02241 0.02254 Eigenvalues --- 0.02270 0.02276 0.02300 0.02406 0.02457 Eigenvalues --- 0.02501 0.03008 0.03609 0.03786 0.04514 Eigenvalues --- 0.04766 0.04993 0.05210 0.05427 0.05571 Eigenvalues --- 0.05669 0.05891 0.06559 0.07138 0.07178 Eigenvalues --- 0.07675 0.08295 0.08832 0.09418 0.12814 Eigenvalues --- 0.14361 0.14850 0.15540 0.15942 0.15979 Eigenvalues --- 0.15988 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16041 0.16232 0.17386 0.17849 Eigenvalues --- 0.19101 0.20114 0.21870 0.21985 0.22230 Eigenvalues --- 0.22902 0.22972 0.23106 0.23690 0.23933 Eigenvalues --- 0.24396 0.24553 0.24699 0.24896 0.25023 Eigenvalues --- 0.25092 0.25363 0.25631 0.25838 0.27627 Eigenvalues --- 0.27822 0.29401 0.30382 0.30967 0.31298 Eigenvalues --- 0.33468 0.33977 0.34310 0.34574 0.34606 Eigenvalues --- 0.34690 0.34807 0.35006 0.35387 0.35483 Eigenvalues --- 0.35502 0.35522 0.35551 0.35587 0.35624 Eigenvalues --- 0.35852 0.35978 0.36162 0.36584 0.37473 Eigenvalues --- 0.38913 0.40034 0.40488 0.42557 0.42729 Eigenvalues --- 0.43631 0.43699 0.45694 0.45868 0.45975 Eigenvalues --- 0.46981 0.47022 0.47290 0.47557 0.48082 Eigenvalues --- 0.48590 0.49943 0.50198 0.51706 0.52618 Eigenvalues --- 0.52957 0.53730 0.54464 0.56398 0.60134 Eigenvalues --- 0.64610 0.68024 1.30106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.61030282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28103436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 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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=-8.735626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947443 6.664910 2 9 0 -2.011503 10.803150 2.889743 3 9 0 2.350425 9.529463 -0.057393 4 8 0 1.107019 8.410670 4.442211 5 7 0 1.134180 11.170685 5.057507 6 7 0 2.182727 10.901403 5.860914 7 7 0 2.701761 12.555581 4.412709 8 7 0 -0.483067 7.355953 6.490669 9 7 0 3.712702 4.225034 12.039377 10 6 0 3.095503 11.756007 5.439316 11 6 0 1.462233 12.152968 4.199065 12 6 0 -0.086743 10.392939 5.137925 13 6 0 -0.044996 9.172808 4.182696 14 6 0 -1.330251 8.307958 4.366114 15 6 0 -1.303591 7.079381 3.446953 16 6 0 -1.463256 7.860833 5.798742 17 6 0 -2.194715 7.255913 8.035810 18 6 0 -0.876007 7.013139 7.769665 19 6 0 2.938093 4.698318 11.320505 20 6 0 0.107472 6.424448 8.696817 21 6 0 -0.143003 6.372008 10.074294 22 6 0 0.779596 5.803824 10.938402 23 6 0 1.975774 5.285786 10.427674 24 6 0 2.242420 5.340273 9.055339 25 6 0 1.310187 5.907547 8.199283 26 6 0 0.061076 9.664470 2.744108 27 6 0 1.175286 9.353171 1.965813 28 6 0 1.265834 9.842496 0.671813 29 6 0 0.286638 10.641025 0.103429 30 6 0 -0.829849 10.957628 0.870890 31 6 0 -0.920229 10.467511 2.162855 32 1 0 4.075926 11.808775 5.890955 33 1 0 0.774584 12.537115 3.457955 34 1 0 0.973772 7.975255 5.303783 35 1 0 -2.195504 8.928254 4.118770 36 1 0 -2.751233 7.051394 8.938360 37 1 0 -1.057108 6.792547 10.479338 38 1 0 0.584384 5.766360 12.004036 39 1 0 3.171422 4.937533 8.667891 40 1 0 1.505834 5.947240 7.134020 41 1 0 1.965599 8.736358 2.373611 42 1 0 0.400003 11.002656 -0.911408 43 1 0 -1.629122 11.578445 0.483693 44 1 0 -0.935008 11.038169 4.903702 45 1 0 -0.171297 10.052910 6.171596 46 1 0 -0.415663 6.478942 3.655539 47 1 0 -2.191459 6.465201 3.611184 48 1 0 -1.283134 7.386021 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828294 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660534 4.226026 4.800437 0.000000 5 N 5.455316 3.837917 5.507728 2.827899 0.000000 6 N 5.987612 5.140922 6.077558 3.061637 1.348120 7 N 7.641835 5.254075 5.409495 4.441212 2.188838 8 N 2.555509 5.214014 7.458548 2.799461 4.384247 9 N 9.343828 12.639380 13.278728 9.056824 10.180243 10 C 7.260408 5.787035 5.977161 4.017408 2.082106 11 C 6.584081 3.950086 5.078296 3.766973 1.345147 12 C 4.072515 2.987858 5.803164 2.416294 1.449831 13 C 4.022194 2.863022 4.882991 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723257 3.831198 5.624516 2.928124 5.027463 16 C 1.734123 4.173737 7.184902 2.957839 4.272146 17 C 1.716959 6.252876 9.556530 5.014864 5.939467 18 C 2.539534 6.282290 8.832021 4.117941 5.355543 19 C 8.188716 11.525850 12.375050 8.027784 9.185356 20 C 3.984517 7.575302 9.555530 4.800609 6.068400 21 C 4.696665 8.645466 10.901275 6.118746 7.058799 22 C 6.071687 9.877470 11.715605 7.007379 7.969558 23 C 6.755367 10.156776 11.317500 6.807746 8.011181 24 C 6.293536 9.271109 10.030098 5.656626 7.155736 25 C 4.977568 7.949325 9.075961 4.519125 6.132076 26 C 5.240832 2.369259 3.620463 2.355751 2.961765 27 C 6.417442 3.621010 2.346358 2.650569 3.586589 28 C 7.575754 4.072224 1.343901 4.036241 4.584292 29 C 7.801859 3.615423 2.349606 4.946973 5.053886 30 C 6.868952 2.344342 3.607701 4.795079 4.629316 31 C 5.549093 1.353477 4.062833 3.679102 3.618572 32 H 8.065751 6.861148 6.599656 4.739239 3.123406 33 H 6.731990 3.330432 4.887425 4.255211 2.134246 34 H 4.165592 4.768275 5.749169 0.974499 3.208919 35 H 2.834426 2.249355 6.202198 3.358447 4.122684 36 H 2.452826 7.156021 10.634440 6.078577 6.864839 37 H 4.417730 8.636999 11.407221 6.614278 7.305210 38 H 6.771101 10.732111 12.757661 8.027871 8.818348 39 H 7.120636 9.729088 9.893959 5.846435 7.485814 40 H 4.918533 7.346115 8.078495 3.670610 5.633330 41 H 6.582507 4.511692 2.585901 2.263259 3.717594 42 H 8.834317 4.505986 2.589167 5.989950 6.016245 43 H 7.291847 2.556634 4.508647 5.761175 5.359281 44 H 4.094810 2.295671 6.138626 3.359554 2.079124 45 H 3.531336 3.836636 6.740429 2.705885 2.048142 46 H 4.207384 4.672464 5.544618 2.582438 5.136145 47 H 3.481043 4.401212 6.593700 3.918599 5.940818 48 H 4.619223 3.528220 4.881587 3.307316 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480320 6.441831 0.000000 9 N 9.224323 11.339580 7.628584 0.000000 10 C 1.319565 1.359512 5.768187 10.032811 0.000000 11 C 2.201651 1.320671 5.661006 11.374851 2.088868 12 C 2.435517 3.602599 3.348174 10.005442 3.474979 13 C 3.281342 4.363569 2.969781 10.016396 4.256142 14 C 4.615344 5.856757 2.477451 10.048910 5.712101 15 C 5.708720 6.853051 3.164484 10.350857 6.722528 16 C 4.747855 6.427217 1.301705 8.885668 6.006984 17 C 6.097685 8.073960 2.308074 7.753215 7.414784 18 C 5.302620 7.401909 1.381215 6.860045 6.610463 19 C 8.297950 10.464706 6.488041 1.157927 9.188261 20 C 5.691411 7.916737 2.466481 5.385890 6.925689 21 C 6.608858 8.853406 3.731777 4.830891 7.807585 22 C 7.330414 9.584656 4.877065 3.508252 8.428040 23 C 7.241083 9.463445 5.082471 2.596092 8.246288 24 C 6.413586 8.592187 4.250739 3.508557 7.413839 25 C 5.582822 7.776309 2.869321 4.832106 6.708894 26 C 3.968109 4.256286 4.434192 11.372065 4.565788 27 C 4.310890 4.309624 5.216640 11.585031 4.639621 28 C 5.374825 4.839114 6.565106 12.913734 5.453283 29 C 6.067256 5.297947 7.223640 13.977472 6.132259 30 C 5.829161 5.250734 6.683878 13.809333 6.075880 31 C 4.846880 4.747704 5.348165 12.568940 5.340555 32 H 2.099626 2.152036 6.400914 9.769757 1.080737 33 H 3.229959 2.150793 6.133797 12.303009 3.150014 34 H 3.214703 4.975877 1.978538 8.181327 4.337534 35 H 5.108551 6.101403 3.321215 10.943637 6.142865 36 H 6.974038 8.972890 3.350899 7.706300 8.280158 37 H 6.979188 9.173094 4.068960 5.637102 8.202556 38 H 8.164637 10.402166 5.836392 3.487593 9.234562 39 H 6.665161 8.738524 4.893296 3.488203 7.544604 40 H 5.159720 7.246099 2.520735 5.647901 6.256264 41 H 4.110456 4.391619 4.985143 10.808860 4.448990 42 H 7.003764 6.004656 8.298734 14.987760 6.940098 43 H 6.625941 5.928618 7.431463 14.701754 6.849220 44 H 3.264235 3.971109 4.035025 10.905864 4.128824 45 H 2.521486 4.196608 2.733602 9.136763 3.756162 46 H 5.583321 6.871476 2.968443 9.613129 6.584646 47 H 6.623797 7.853584 3.464603 10.531472 7.699784 48 H 6.029632 6.830787 4.169478 11.308903 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956861 2.518798 1.506664 2.483359 17 C 7.216303 4.762585 4.810640 3.914175 4.677913 18 C 6.680898 4.355691 4.268617 3.669748 4.344313 19 C 10.414647 8.933232 8.936900 8.922545 9.254953 20 C 7.408177 5.334075 5.287155 4.936562 5.475501 21 C 8.397297 6.367007 6.524186 6.143352 6.765278 22 C 9.284196 7.446882 7.594048 7.342827 7.879627 23 C 9.285337 7.636651 7.628381 7.536965 7.918440 24 C 8.402672 6.804452 6.607816 6.599997 6.859496 25 C 7.418231 5.607323 5.350833 5.237086 5.548844 26 C 3.205115 2.506567 1.523982 2.531170 3.006493 27 C 3.592856 3.568771 2.536965 3.623759 3.675423 28 C 4.221180 4.698788 3.806975 4.768891 4.683818 29 C 4.521309 5.054415 4.348111 5.121330 5.137440 30 C 4.214169 4.367913 3.843129 4.414492 4.679886 31 C 3.558517 3.090518 2.553830 3.112256 3.643528 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537729 4.810494 5.840017 34 H 4.348825 2.645260 1.931025 2.509669 3.071936 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138813 5.719155 5.868599 4.950109 5.679085 37 H 8.632672 6.514225 6.807180 6.304172 7.042547 38 H 10.123090 8.306571 8.554142 8.274261 8.860707 39 H 8.657610 7.268957 6.957001 7.080261 7.202183 40 H 6.864905 5.126883 4.638930 4.612773 4.771696 41 H 3.906261 3.820707 2.739666 3.875077 3.819063 42 H 5.344949 6.099435 5.431047 6.173120 6.106524 43 H 4.867293 5.044426 4.688195 5.085136 5.397079 44 H 2.736066 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188991 46 H 6.001373 4.198217 2.769874 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765106 2.455004 2.421152 25 C 4.155708 3.758876 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758811 10.319616 6.777510 27 C 4.886750 7.252604 6.585457 10.596480 7.417820 28 C 6.136801 8.537813 7.935505 11.943770 8.799178 29 C 6.574815 8.974339 8.560635 12.967990 9.573816 30 C 5.854492 8.179342 7.946963 12.750325 9.092493 31 C 4.506587 6.813976 6.585663 11.490552 7.752108 32 H 6.802742 8.040516 7.144881 9.018496 7.253445 33 H 5.688130 7.593720 7.199278 11.311374 8.078082 34 H 2.489415 4.245084 3.229230 7.127258 3.829903 35 H 2.120821 4.259099 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818108 2.734902 2.724663 4.588570 2.160816 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185300 5.879612 4.636446 2.673580 3.405810 40 H 3.776282 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180559 6.337319 9.863996 6.984304 42 H 7.639954 10.041083 9.638748 13.993079 10.647232 43 H 6.488290 8.720015 8.631025 13.624687 9.850627 44 H 3.342994 5.069756 4.941467 9.816821 6.063078 45 H 2.571649 3.923353 3.505802 8.053025 4.429468 46 H 2.756881 4.791188 4.174124 8.553947 5.068641 47 H 2.695085 4.494725 4.395863 9.426972 5.581255 48 H 3.437677 5.711741 5.399183 10.229351 6.521016 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038257 9.086656 9.048543 7.955412 6.740451 27 C 8.739146 9.657215 9.422712 8.216051 7.123670 28 C 10.121054 11.043104 10.790943 9.565941 8.494032 29 C 10.854826 11.875950 11.752524 10.585828 9.433786 30 C 10.305450 11.423958 11.461825 10.391281 9.153601 31 C 8.942488 10.082143 10.175674 9.154084 7.887109 32 H 8.053454 8.508934 8.218384 7.430786 6.913913 33 H 9.089909 10.064508 10.129245 9.234705 8.168123 34 H 5.155130 6.041668 5.872947 4.756760 3.573865 35 H 6.798192 8.069738 8.394606 7.545760 6.169694 36 H 2.924854 4.245392 5.261181 5.279980 4.283661 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326877 9.130280 8.762106 7.500368 6.509239 42 H 11.934127 12.945654 12.796110 11.610044 10.478228 43 H 11.013408 12.183970 12.307543 11.286131 10.016434 44 H 7.009661 8.170425 8.489808 7.732927 6.498080 45 H 5.364782 6.456111 6.741631 6.029175 4.846684 46 H 6.425433 7.411109 7.280413 6.125342 4.893941 47 H 6.780608 7.934275 8.075977 7.110807 5.798547 48 H 7.825701 8.926551 8.915973 7.805406 6.523573 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463556 6.245183 7.015540 7.070511 33 H 3.044792 3.539004 3.907031 3.884083 3.429561 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021711 4.065968 36 H 7.287388 8.326593 9.605357 10.008503 9.167031 37 H 8.326588 9.166269 10.530232 11.147911 10.474818 38 H 10.060585 10.676155 12.062276 12.863726 12.365122 39 H 8.192032 8.270445 9.572208 10.686524 10.632258 40 H 5.930974 6.198386 7.549221 8.540917 8.353813 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917542 4.969182 4.034987 45 H 3.457247 4.471189 5.688341 6.113775 5.417535 46 H 3.347473 3.694250 4.800369 5.516670 5.290032 47 H 4.007626 4.731025 5.656757 5.990227 5.435540 48 H 2.667861 3.178203 3.938772 4.281108 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972026 4.165193 0.000000 34 H 4.434412 4.966287 4.925173 0.000000 35 H 2.796648 7.125228 4.720379 3.515221 0.000000 36 H 7.805761 8.861685 8.518178 5.285767 5.201912 37 H 9.093293 8.518441 9.254997 5.684157 6.805440 38 H 11.009701 9.277467 10.904806 7.065708 8.938835 39 H 9.467721 7.466154 9.520604 5.037324 8.088525 40 H 7.143606 6.519829 7.581202 2.783110 5.628328 41 H 3.371841 5.124933 4.127962 3.185735 4.516324 42 H 3.388286 7.773955 4.646096 6.937072 6.028473 43 H 2.134547 7.863785 3.942472 6.556776 4.534103 44 H 2.799663 5.165072 2.694388 3.631109 2.580060 45 H 4.099121 4.604425 3.798659 2.526051 3.094569 46 H 4.288516 7.319739 6.177150 2.624155 3.062930 47 H 4.442091 8.545833 6.759366 3.894078 2.514814 48 H 3.111743 7.776603 5.647107 3.725567 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709142 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959721 2.479203 0.000000 41 H 8.257333 8.866678 10.172204 7.450036 5.536430 42 H 11.070713 12.230997 13.937771 11.671736 9.566034 43 H 9.655813 11.097069 13.091915 11.581365 9.260954 44 H 5.955797 7.009132 8.973030 8.261334 6.070386 45 H 4.829094 5.474602 7.277562 6.600934 4.538232 46 H 5.804377 6.861052 8.438321 6.353487 4.009326 47 H 5.388485 6.968891 8.867561 7.527585 5.133092 48 H 6.710691 8.105472 9.918257 8.070928 5.680749 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966491 4.506681 0.000000 45 H 4.552397 7.169194 6.066692 1.778074 0.000000 46 H 3.522737 6.479683 6.126828 4.755437 4.377613 47 H 4.896006 6.910717 6.020191 4.915416 4.848548 48 H 3.518282 5.183662 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931866466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000012 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 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 -0.000000003 -0.000003017 -0.000001334 2 9 -0.000000931 -0.000001339 -0.000000264 3 9 0.000001104 0.000002877 0.000000858 4 8 0.000000475 0.000000733 0.000000358 5 7 -0.000001740 0.000000523 0.000000739 6 7 -0.000002192 0.000001558 0.000001241 7 7 -0.000002701 0.000002126 0.000001539 8 7 0.000000583 -0.000000902 -0.000000538 9 7 0.000001396 0.000001204 0.000000009 10 6 -0.000002673 0.000002189 0.000001662 11 6 -0.000002724 0.000001448 0.000001565 12 6 -0.000001469 -0.000000395 0.000000241 13 6 -0.000000228 0.000000124 0.000000030 14 6 0.000000520 -0.000001085 -0.000000603 15 6 0.000001878 -0.000000856 -0.000000821 16 6 0.000000496 -0.000001535 -0.000000683 17 6 0.000000156 -0.000002568 -0.000001074 18 6 0.000000546 -0.000001534 -0.000000953 19 6 0.000001060 0.000000799 0.000000351 20 6 0.000000593 -0.000000951 -0.000000511 21 6 0.000000172 -0.000001411 -0.000000658 22 6 0.000000345 -0.000000923 -0.000000379 23 6 0.000000933 0.000000223 -0.000000335 24 6 0.000001425 0.000000739 -0.000000179 25 6 0.000001176 0.000000175 -0.000000335 26 6 -0.000000098 0.000000395 0.000000163 27 6 0.000000546 0.000001469 0.000000401 28 6 0.000000452 0.000001860 0.000000703 29 6 0.000000073 0.000001204 0.000000434 30 6 -0.000000399 0.000000117 0.000000140 31 6 -0.000000531 -0.000000283 0.000000081 32 1 -0.000002802 0.000002942 0.000001982 33 1 -0.000002609 0.000000853 0.000001041 34 1 0.000000517 0.000000550 0.000000066 35 1 0.000000115 -0.000001765 -0.000000775 36 1 0.000000043 -0.000003305 -0.000001324 37 1 -0.000000278 -0.000002274 -0.000000874 38 1 0.000000052 -0.000001306 -0.000000544 39 1 0.000001863 0.000001576 0.000000130 40 1 0.000001526 0.000000588 -0.000000178 41 1 0.000000861 0.000002019 0.000000586 42 1 0.000000117 0.000001510 0.000000597 43 1 -0.000000805 -0.000000456 0.000000045 44 1 -0.000001845 -0.000000904 0.000000139 45 1 -0.000001484 -0.000000540 0.000000124 46 1 0.000002251 -0.000000210 -0.000000737 47 1 0.000002288 -0.000001626 -0.000001318 48 1 0.000001949 -0.000000614 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001253 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 0.000000053 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 107 185 DE= -1.41D-11 DEPred=-8.74D-12 R= 1.61D+00 Trust test= 1.61D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00229 0.00247 0.00428 0.00644 0.00705 Eigenvalues --- 0.00737 0.01029 0.01183 0.01577 0.01630 Eigenvalues --- 0.01741 0.01836 0.01964 0.02089 0.02116 Eigenvalues --- 0.02151 0.02155 0.02178 0.02189 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02241 0.02254 Eigenvalues --- 0.02270 0.02276 0.02299 0.02414 0.02463 Eigenvalues --- 0.02502 0.03021 0.03539 0.03824 0.04514 Eigenvalues --- 0.04787 0.04995 0.05203 0.05421 0.05571 Eigenvalues --- 0.05669 0.05920 0.06584 0.07123 0.07218 Eigenvalues --- 0.07686 0.08269 0.08840 0.09413 0.12802 Eigenvalues --- 0.14363 0.14857 0.15543 0.15939 0.15979 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16041 0.16234 0.17317 0.17849 Eigenvalues --- 0.19118 0.20118 0.21874 0.21974 0.22211 Eigenvalues --- 0.22903 0.22974 0.23124 0.23631 0.23933 Eigenvalues --- 0.24372 0.24553 0.24703 0.24900 0.25019 Eigenvalues --- 0.25095 0.25359 0.25631 0.25825 0.27627 Eigenvalues --- 0.27863 0.29400 0.30380 0.30956 0.31293 Eigenvalues --- 0.33470 0.33978 0.34285 0.34572 0.34609 Eigenvalues --- 0.34687 0.34806 0.35005 0.35387 0.35483 Eigenvalues --- 0.35502 0.35522 0.35551 0.35587 0.35624 Eigenvalues --- 0.35852 0.35979 0.36162 0.36579 0.37442 Eigenvalues --- 0.38966 0.40024 0.40501 0.42556 0.42728 Eigenvalues --- 0.43686 0.43698 0.45694 0.45873 0.45976 Eigenvalues --- 0.46983 0.47022 0.47300 0.47555 0.48082 Eigenvalues --- 0.48577 0.49948 0.50109 0.51731 0.52605 Eigenvalues --- 0.52952 0.53727 0.54448 0.56387 0.60124 Eigenvalues --- 0.64618 0.68022 1.30103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.77888732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29057180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 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2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 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D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13871 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D92 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000008 0.000004 NO Predicted change in Energy=-7.591979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.947436 6.664905 2 9 0 -2.011500 10.803153 2.889747 3 9 0 2.350421 9.529460 -0.057397 4 8 0 1.107016 8.410662 4.442207 5 7 0 1.134184 11.170678 5.057511 6 7 0 2.182732 10.901388 5.860914 7 7 0 2.701766 12.555577 4.412721 8 7 0 -0.483069 7.355952 6.490666 9 7 0 3.712711 4.225050 12.039374 10 6 0 3.095508 11.755993 5.439320 11 6 0 1.462235 12.152970 4.199079 12 6 0 -0.086741 10.392933 5.137926 13 6 0 -0.044997 9.172804 4.182695 14 6 0 -1.330254 8.307956 4.366111 15 6 0 -1.303596 7.079380 3.446949 16 6 0 -1.463259 7.860830 5.798739 17 6 0 -2.194717 7.255911 8.035807 18 6 0 -0.876009 7.013138 7.769662 19 6 0 2.938096 4.698332 11.320507 20 6 0 0.107471 6.424450 8.696815 21 6 0 -0.143007 6.372008 10.074292 22 6 0 0.779593 5.803827 10.938402 23 6 0 1.975776 5.285797 10.427675 24 6 0 2.242425 5.340287 9.055340 25 6 0 1.310190 5.907556 8.199283 26 6 0 0.061076 9.664469 2.744107 27 6 0 1.175284 9.353168 1.965810 28 6 0 1.265831 9.842495 0.671811 29 6 0 0.286637 10.641028 0.103429 30 6 0 -0.829848 10.957633 0.870893 31 6 0 -0.920228 10.467513 2.162857 32 1 0 4.075933 11.808755 5.890955 33 1 0 0.774584 12.537126 3.457975 34 1 0 0.973769 7.975247 5.303779 35 1 0 -2.195506 8.928253 4.118767 36 1 0 -2.751235 7.051391 8.938358 37 1 0 -1.057114 6.792541 10.479335 38 1 0 0.584380 5.766360 12.004034 39 1 0 3.171429 4.937553 8.667894 40 1 0 1.505839 5.947253 7.134021 41 1 0 1.965595 8.736352 2.373605 42 1 0 0.400002 11.002661 -0.911407 43 1 0 -1.629120 11.578453 0.483698 44 1 0 -0.935004 11.038166 4.903704 45 1 0 -0.171297 10.052902 6.171595 46 1 0 -0.415669 6.478940 3.655534 47 1 0 -2.191465 6.465201 3.611180 48 1 0 -1.283138 7.386021 2.398778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828295 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660534 4.226026 4.800438 0.000000 5 N 5.455319 3.837917 5.507732 2.827900 0.000000 6 N 5.987614 5.140921 6.077558 3.061634 1.348119 7 N 7.641838 5.254076 5.409508 4.441218 2.188838 8 N 2.555509 5.214011 7.458548 2.799458 4.384241 9 N 9.343829 12.639371 13.278722 9.056817 10.180224 10 C 7.260410 5.787034 5.977165 4.017409 2.082106 11 C 6.584083 3.950088 5.078313 3.766982 1.345147 12 C 4.072517 2.987857 5.803165 2.416294 1.449831 13 C 4.022195 2.863021 4.882992 1.405468 2.479369 14 C 2.842626 2.978214 5.882760 2.440619 3.840138 15 C 3.723255 3.831200 5.624516 2.928123 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272145 17 C 1.716959 6.252874 9.556530 5.014863 5.939464 18 C 2.539534 6.282287 8.832020 4.117939 5.355537 19 C 8.188717 11.525843 12.375050 8.027780 9.185340 20 C 3.984517 7.575297 9.555530 4.800606 6.068389 21 C 4.696665 8.645462 10.901276 6.118746 7.058792 22 C 6.071687 9.877465 11.715607 7.007377 7.969548 23 C 6.755367 10.156769 11.317499 6.807742 8.011165 24 C 6.293536 9.271102 10.030096 5.656620 7.155718 25 C 4.977569 7.949319 9.075959 4.519119 6.132060 26 C 5.240833 2.369259 3.620463 2.355752 2.961767 27 C 6.417442 3.621010 2.346358 2.650570 3.586592 28 C 7.575754 4.072224 1.343901 4.036242 4.584295 29 C 7.801860 3.615424 2.349607 4.946974 5.053888 30 C 6.868952 2.344342 3.607701 4.795080 4.629317 31 C 5.549093 1.353477 4.062834 3.679102 3.618573 32 H 8.065753 6.861147 6.599657 4.739237 3.123406 33 H 6.731992 3.330437 4.887449 4.255223 2.134246 34 H 4.165592 4.768274 5.749171 0.974498 3.208918 35 H 2.834427 2.249355 6.202197 3.358447 4.122686 36 H 2.452826 7.156020 10.634440 6.078576 6.864836 37 H 4.417729 8.636996 11.407223 6.614279 7.305207 38 H 6.771101 10.732107 12.757663 8.027871 8.818340 39 H 7.120637 9.729080 9.893956 5.846427 7.485791 40 H 4.918533 7.346109 8.078491 3.670600 5.633310 41 H 6.582507 4.511691 2.585901 2.263260 3.717598 42 H 8.834317 4.505986 2.589167 5.989951 6.016247 43 H 7.291847 2.556634 4.508647 5.761175 5.359281 44 H 4.094813 2.295669 6.138626 3.359554 2.079124 45 H 3.531338 3.836634 6.740430 2.705886 2.048142 46 H 4.207382 4.672465 5.544617 2.582436 5.136145 47 H 3.481040 4.401214 6.593699 3.918597 5.940818 48 H 4.619221 3.528223 4.881586 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480312 6.441827 0.000000 9 N 9.224299 11.339556 7.628583 0.000000 10 C 1.319565 1.359512 5.768180 10.032784 0.000000 11 C 2.201651 1.320671 5.661003 11.374831 2.088868 12 C 2.435517 3.602599 3.348169 10.005429 3.474979 13 C 3.281341 4.363573 2.969779 10.016389 4.256142 14 C 4.615343 5.856760 2.477451 10.048909 5.712101 15 C 5.708717 6.853056 3.164485 10.350859 6.722527 16 C 4.747853 6.427218 1.301705 8.885667 6.006982 17 C 6.097682 8.073956 2.308074 7.753217 7.414781 18 C 5.302613 7.401903 1.381215 6.860045 6.610455 19 C 8.297929 10.464686 6.488041 1.157927 9.188238 20 C 5.691398 7.916726 2.466481 5.385890 6.925676 21 C 6.608850 8.853398 3.731778 4.830894 7.807576 22 C 7.330403 9.584644 4.877065 3.508255 8.428028 23 C 7.241064 9.463427 5.082471 2.596093 8.246268 24 C 6.413561 8.592167 4.250739 3.508554 7.413814 25 C 5.582800 7.776292 2.869321 4.832104 6.708873 26 C 3.968108 4.256293 4.434191 11.372058 4.565789 27 C 4.310890 4.309634 5.216639 11.585025 4.639623 28 C 5.374825 4.839125 6.565106 12.913728 5.453286 29 C 6.067256 5.297956 7.223639 13.977465 6.132262 30 C 5.829160 5.250740 6.683877 13.809326 6.075881 31 C 4.846879 4.747709 5.348163 12.568932 5.340555 32 H 2.099626 2.152036 6.400907 9.769727 1.080737 33 H 3.229959 2.150793 6.133797 12.302992 3.150013 34 H 3.214698 4.975880 1.978536 8.181321 4.337532 35 H 5.108551 6.101406 3.321215 10.943635 6.142866 36 H 6.974035 8.972885 3.350899 7.706302 8.280154 37 H 6.979186 9.173089 4.068960 5.637106 8.202553 38 H 8.164629 10.402155 5.836393 3.487598 9.234552 39 H 6.665132 8.738499 4.893295 3.488198 7.544573 40 H 5.159693 7.246079 2.520734 5.647898 6.256239 41 H 4.110456 4.391631 4.985142 10.808854 4.448994 42 H 7.003764 6.004665 8.298733 14.987754 6.940100 43 H 6.625940 5.928622 7.431461 14.701746 6.849220 44 H 3.264236 3.971108 4.035021 10.905851 4.128825 45 H 2.521488 4.196607 2.733596 9.136750 3.756163 46 H 5.583317 6.871481 2.968445 9.613132 6.584645 47 H 6.623794 7.853589 3.464606 10.531477 7.699783 48 H 6.029630 6.830793 4.169479 11.308904 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339671 1.550137 0.000000 14 C 4.755000 2.547381 1.559964 0.000000 15 C 5.827249 3.914048 2.551042 1.534591 0.000000 16 C 5.435061 2.956860 2.518798 1.506664 2.483359 17 C 7.216299 4.762582 4.810639 3.914175 4.677914 18 C 6.680892 4.355685 4.268615 3.669748 4.344314 19 C 10.414630 8.933220 8.936895 8.922545 9.254958 20 C 7.408168 5.334067 5.287152 4.936562 5.475504 21 C 8.397288 6.367002 6.524185 6.143352 6.765280 22 C 9.284185 7.446876 7.594046 7.342828 7.879631 23 C 9.285322 7.636640 7.628377 7.536965 7.918444 24 C 8.402655 6.804439 6.607810 6.599997 6.859501 25 C 7.418217 5.607310 5.350827 5.237086 5.548849 26 C 3.205125 2.506567 1.523982 2.531170 3.006493 27 C 3.592871 3.568772 2.536965 3.623759 3.675422 28 C 4.221195 4.698788 3.806975 4.768891 4.683818 29 C 4.521321 5.054416 4.348111 5.121330 5.137441 30 C 4.214178 4.367913 3.843128 4.414493 4.679888 31 C 3.558524 3.090517 2.553830 3.112256 3.643530 32 H 3.132467 4.460882 5.181550 6.618731 7.568321 33 H 1.081515 2.856865 3.537738 4.810502 5.840029 34 H 4.348830 2.645259 1.931025 2.509669 3.071936 35 H 4.876916 2.762401 2.165313 1.092981 2.159902 36 H 8.138808 5.719153 5.868598 4.950109 5.679085 37 H 8.632667 6.514223 6.807181 6.304172 7.042548 38 H 10.123080 8.306566 8.554141 8.274261 8.860710 39 H 8.657591 7.268942 6.956993 7.080261 7.202190 40 H 6.864889 5.126868 4.638922 4.612772 4.771702 41 H 3.906277 3.820708 2.739667 3.875077 3.819061 42 H 5.344961 6.099435 5.431047 6.173120 6.106524 43 H 4.867299 5.044425 4.688195 5.085136 5.397081 44 H 2.736063 1.091209 2.188959 2.810564 4.234381 45 H 3.312029 1.091441 2.178589 2.765464 4.188989 46 H 6.001381 4.198216 2.769874 2.164876 1.091994 47 H 6.785710 4.710403 3.502152 2.169644 1.092016 48 H 5.788087 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765106 2.455004 2.421152 25 C 4.155708 3.758877 2.487237 3.722142 1.400446 26 C 3.861022 6.236333 5.758810 10.319612 6.777508 27 C 4.886750 7.252603 6.585457 10.596478 7.417819 28 C 6.136800 8.537813 7.935504 11.943768 8.799177 29 C 6.574815 8.974339 8.560634 12.967987 9.573814 30 C 5.854491 8.179340 7.946961 12.750321 9.092490 31 C 4.506586 6.813975 6.585661 11.490547 7.752105 32 H 6.802740 8.040512 7.144873 9.018470 7.253432 33 H 5.688133 7.593716 7.199274 11.311360 8.078075 34 H 2.489415 4.245083 3.229228 7.127255 3.829900 35 H 2.120821 4.259100 4.328715 9.803629 5.703618 36 H 3.488735 1.079879 2.209928 6.601515 2.936596 37 H 4.818108 2.734900 2.724663 4.588571 2.160816 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185300 5.879612 4.636446 2.673580 3.405810 40 H 3.776281 4.027396 2.685768 4.597589 2.150692 41 H 4.924949 7.180559 6.337318 9.863995 6.984304 42 H 7.639954 10.041082 9.638747 13.993076 10.647230 43 H 6.488289 8.720013 8.631023 13.624682 9.850624 44 H 3.342994 5.069754 4.941462 9.816810 6.063070 45 H 2.571647 3.923350 3.505795 8.053013 4.429459 46 H 2.756882 4.791189 4.174127 8.553953 5.068645 47 H 2.695085 4.494726 4.395866 9.426979 5.581260 48 H 3.437677 5.711742 5.399184 10.229356 6.521019 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038256 9.086655 9.048540 7.955407 6.740447 27 C 8.739147 9.657215 9.422710 8.216048 7.123666 28 C 10.121055 11.043104 10.790941 9.565938 8.494029 29 C 10.854825 11.875948 11.752521 10.585824 9.433783 30 C 10.305448 11.423955 11.461821 10.391276 9.153597 31 C 8.942485 10.082140 10.175670 9.154078 7.887104 32 H 8.053445 8.508921 8.218362 7.430758 6.913889 33 H 9.089901 10.064498 10.129233 9.234692 8.168113 34 H 5.155129 6.041667 5.872944 4.756754 3.573859 35 H 6.798192 8.069738 8.394606 7.545759 6.169694 36 H 2.924852 4.245391 5.261181 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130281 8.762105 7.500365 6.509236 42 H 11.934127 12.945653 12.796108 11.610041 10.478225 43 H 11.013406 12.183967 12.307538 11.286126 10.016430 44 H 7.009656 8.170418 8.489797 7.732915 6.498069 45 H 5.364776 6.456104 6.741619 6.029160 4.846670 46 H 6.425437 7.411113 7.280419 6.125349 4.893948 47 H 6.780611 7.934279 8.075983 7.110815 5.798555 48 H 7.825703 8.926554 8.915977 7.805411 6.523577 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463556 6.245183 7.015541 7.070511 33 H 3.044809 3.539026 3.907054 3.884103 3.429576 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742966 4.022188 4.969728 5.021710 4.065968 36 H 7.287387 8.326592 9.605356 10.008502 9.167030 37 H 8.326588 9.166270 10.530233 11.147912 10.474817 38 H 10.060584 10.676156 12.062277 12.863726 12.365120 39 H 8.192025 8.270440 9.572204 10.686520 10.632253 40 H 5.930968 6.198381 7.549216 8.540913 8.353808 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917542 4.969181 4.034986 45 H 3.457247 4.471190 5.688342 6.113775 5.417534 46 H 3.347473 3.694250 4.800369 5.516671 5.290034 47 H 4.007626 4.731024 5.656756 5.990228 5.435542 48 H 2.667862 3.178202 3.938772 4.281109 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972039 4.165192 0.000000 34 H 4.434412 4.966284 4.925180 0.000000 35 H 2.796648 7.125229 4.720385 3.515221 0.000000 36 H 7.805760 8.861681 8.518173 5.285766 5.201913 37 H 9.093292 8.518439 9.254991 5.684158 6.805440 38 H 11.009699 9.277457 10.904796 7.065708 8.938835 39 H 9.467715 7.466118 9.520589 5.037317 8.088524 40 H 7.143601 6.519800 7.581192 2.783100 5.628328 41 H 3.371841 5.124933 4.127984 3.185736 4.516323 42 H 3.388286 7.773956 4.646116 6.937073 6.028472 43 H 2.134547 7.863784 3.942483 6.556776 4.534102 44 H 2.799662 5.165072 2.694384 3.631108 2.580062 45 H 4.099120 4.604426 3.798657 2.526050 3.094569 46 H 4.288517 7.319735 6.177163 2.624155 3.062930 47 H 4.442092 8.545831 6.759378 3.894078 2.514814 48 H 3.111745 7.776601 5.647123 3.725567 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753675 4.298181 4.959722 2.479203 0.000000 41 H 8.257333 8.866680 10.172206 7.450031 5.536425 42 H 11.070712 12.230997 13.937771 11.671732 9.566030 43 H 9.655812 11.097067 13.091912 11.581359 9.260950 44 H 5.955795 7.009130 8.973024 8.261320 6.070373 45 H 4.829091 5.474600 7.277557 6.600918 4.538215 46 H 5.804378 6.861054 8.438325 6.353495 4.009334 47 H 5.388487 6.968892 8.867565 7.527596 5.133102 48 H 6.710691 8.105473 9.918259 8.070934 5.680755 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966491 4.506680 0.000000 45 H 4.552399 7.169194 6.066691 1.778073 0.000000 46 H 3.522735 6.479684 6.126830 4.755437 4.377612 47 H 4.896004 6.910718 6.020193 4.915417 4.848547 48 H 3.518280 5.183664 4.622091 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933162989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 3.55D-15 for 2557. 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 3.55D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2391 573. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000170 -0.000002910 -0.000001138 2 9 -0.000001071 -0.000001297 -0.000000273 3 9 0.000000964 0.000002925 0.000000964 4 8 0.000000330 0.000001027 0.000000126 5 7 -0.000002315 0.000000920 0.000001036 6 7 -0.000001974 0.000001331 0.000001015 7 7 -0.000003100 0.000002182 0.000001823 8 7 0.000000651 -0.000000938 -0.000000571 9 7 0.000001136 0.000001271 0.000000282 10 6 -0.000002567 0.000002301 0.000001753 11 6 -0.000002321 0.000000942 0.000000863 12 6 -0.000001287 -0.000000149 0.000000350 13 6 0.000000092 -0.000000139 -0.000000023 14 6 0.000000539 -0.000001145 -0.000000604 15 6 0.000001875 -0.000000926 -0.000000942 16 6 0.000000310 -0.000001490 -0.000000833 17 6 0.000000162 -0.000002721 -0.000001188 18 6 0.000000348 -0.000001458 -0.000000604 19 6 0.000001303 0.000000746 -0.000000310 20 6 0.000000632 -0.000000918 -0.000000521 21 6 0.000000266 -0.000001449 -0.000000686 22 6 0.000000439 -0.000000890 -0.000000576 23 6 0.000000879 0.000000209 -0.000000042 24 6 0.000001369 0.000000701 -0.000000017 25 6 0.000001196 0.000000149 -0.000000199 26 6 0.000000070 0.000000429 0.000000218 27 6 0.000000435 0.000001520 0.000000537 28 6 0.000000633 0.000001822 0.000000514 29 6 0.000000058 0.000001167 0.000000532 30 6 -0.000000506 0.000000077 0.000000156 31 6 -0.000000361 -0.000000260 -0.000000012 32 1 -0.000002825 0.000002952 0.000002032 33 1 -0.000002589 0.000000752 0.000001084 34 1 0.000000500 0.000000551 0.000000138 35 1 0.000000119 -0.000001746 -0.000000731 36 1 0.000000028 -0.000003296 -0.000001410 37 1 -0.000000284 -0.000002260 -0.000000859 38 1 0.000000049 -0.000001280 -0.000000565 39 1 0.000001804 0.000001563 0.000000150 40 1 0.000001526 0.000000563 -0.000000228 41 1 0.000000876 0.000002045 0.000000603 42 1 0.000000129 0.000001508 0.000000569 43 1 -0.000000812 -0.000000468 0.000000024 44 1 -0.000001838 -0.000000894 0.000000116 45 1 -0.000001500 -0.000000599 0.000000240 46 1 0.000002242 -0.000000181 -0.000000707 47 1 0.000002271 -0.000001639 -0.000001311 48 1 0.000001950 -0.000000602 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 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 0.000000422 RMS 0.000000068 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 107 186 DE= -3.14D-11 DEPred=-7.59D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00221 0.00243 0.00429 0.00623 0.00716 Eigenvalues --- 0.00733 0.01030 0.01188 0.01556 0.01631 Eigenvalues --- 0.01759 0.01836 0.01966 0.02093 0.02119 Eigenvalues --- 0.02151 0.02155 0.02182 0.02189 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02241 0.02254 Eigenvalues --- 0.02271 0.02277 0.02303 0.02414 0.02451 Eigenvalues --- 0.02501 0.03012 0.03753 0.03805 0.04515 Eigenvalues --- 0.04794 0.04989 0.05223 0.05460 0.05574 Eigenvalues --- 0.05670 0.05888 0.06567 0.07156 0.07242 Eigenvalues --- 0.07692 0.08325 0.08839 0.09426 0.12836 Eigenvalues --- 0.14354 0.14855 0.15541 0.15945 0.15980 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16041 0.16231 0.17482 0.17850 Eigenvalues --- 0.19118 0.20115 0.21875 0.21994 0.22240 Eigenvalues --- 0.22903 0.22974 0.23134 0.23662 0.23933 Eigenvalues --- 0.24405 0.24553 0.24703 0.24899 0.25029 Eigenvalues --- 0.25094 0.25374 0.25634 0.25839 0.27628 Eigenvalues --- 0.27845 0.29400 0.30387 0.30988 0.31306 Eigenvalues --- 0.33468 0.33978 0.34324 0.34575 0.34607 Eigenvalues --- 0.34692 0.34819 0.35006 0.35388 0.35483 Eigenvalues --- 0.35502 0.35521 0.35552 0.35587 0.35625 Eigenvalues --- 0.35853 0.35978 0.36164 0.36585 0.37486 Eigenvalues --- 0.38935 0.40030 0.40495 0.42560 0.42729 Eigenvalues --- 0.43628 0.43698 0.45693 0.45869 0.45971 Eigenvalues --- 0.46981 0.47027 0.47295 0.47559 0.48082 Eigenvalues --- 0.48603 0.49946 0.50216 0.51717 0.52620 Eigenvalues --- 0.52951 0.53731 0.54475 0.56402 0.60138 Eigenvalues --- 0.64615 0.68025 1.30110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.01270627D-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= 2.20723634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15803 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00001 -0.00001 3.14153 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23693 0.00000 0.00000 0.00001 0.00001 1.23694 D6 -0.88288 -0.00000 0.00000 0.00001 0.00001 -0.88287 D7 -2.98106 -0.00000 0.00000 0.00001 0.00001 -2.98106 D8 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D9 3.08472 0.00000 0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 -0.00000 0.00000 -0.00001 -0.00001 -0.00746 D11 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07921 -0.00000 0.00000 0.00000 0.00000 -3.07920 D13 0.07110 0.00000 0.00000 0.00001 0.00001 0.07110 D14 -1.57202 -0.00000 0.00000 -0.00001 -0.00001 -1.57202 D15 2.57298 -0.00000 0.00000 -0.00001 -0.00001 2.57298 D16 0.52034 -0.00000 0.00000 -0.00001 -0.00001 0.52033 D17 1.49285 -0.00000 0.00000 -0.00002 -0.00002 1.49284 D18 -0.64533 -0.00000 0.00000 -0.00002 -0.00002 -0.64535 D19 -2.69797 -0.00000 0.00000 -0.00002 -0.00002 -2.69799 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 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D24 0.00505 0.00000 0.00000 0.00001 0.00001 0.00506 D25 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 -0.00000 -0.00000 -3.12765 D28 0.01258 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00793 D84 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11652 -0.00000 0.00000 -0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D92 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.483580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947458 6.664916 2 9 0 -2.011506 10.803145 2.889738 3 9 0 2.350432 9.529464 -0.057388 4 8 0 1.107019 8.410675 4.442215 5 7 0 1.134174 11.170691 5.057507 6 7 0 2.182719 10.901415 5.860918 7 7 0 2.701756 12.555585 4.412704 8 7 0 -0.483068 7.355951 6.490668 9 7 0 3.712701 4.225021 12.039371 10 6 0 3.095495 11.756017 5.439318 11 6 0 1.462229 12.152968 4.199059 12 6 0 -0.086748 10.392942 5.137924 13 6 0 -0.044997 9.172810 4.182698 14 6 0 -1.330251 8.307958 4.366115 15 6 0 -1.303588 7.079379 3.446956 16 6 0 -1.463256 7.860835 5.798744 17 6 0 -2.194711 7.255926 8.035816 18 6 0 -0.876006 7.013142 7.769667 19 6 0 2.938092 4.698307 11.320500 20 6 0 0.107473 6.424446 8.696817 21 6 0 -0.143000 6.372009 10.074295 22 6 0 0.779599 5.803821 10.938401 23 6 0 1.975774 5.285778 10.427671 24 6 0 2.242417 5.340262 9.055335 25 6 0 1.310184 5.907539 8.199280 26 6 0 0.061077 9.664470 2.744108 27 6 0 1.175289 9.353172 1.965816 28 6 0 1.265839 9.842495 0.671816 29 6 0 0.286642 10.641021 0.103428 30 6 0 -0.829847 10.957623 0.870887 31 6 0 -0.920229 10.467507 2.162852 32 1 0 4.075917 11.808789 5.890959 33 1 0 0.774581 12.537111 3.457945 34 1 0 0.973771 7.975257 5.303786 35 1 0 -2.195504 8.928252 4.118769 36 1 0 -2.751228 7.051413 8.938368 37 1 0 -1.057101 6.792552 10.479341 38 1 0 0.584390 5.766360 12.004035 39 1 0 3.171415 4.937518 8.667885 40 1 0 1.505829 5.947231 7.134017 41 1 0 1.965603 8.736362 2.373616 42 1 0 0.400008 11.002651 -0.911409 43 1 0 -1.629121 11.578437 0.483687 44 1 0 -0.935014 11.038171 4.903698 45 1 0 -0.171303 10.052915 6.171595 46 1 0 -0.415659 6.478942 3.655544 47 1 0 -2.191455 6.465198 3.611187 48 1 0 -1.283130 7.386018 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828290 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660531 4.226026 4.800437 0.000000 5 N 5.455306 3.837918 5.507726 2.827899 0.000000 6 N 5.987600 5.140923 6.077559 3.061639 1.348120 7 N 7.641824 5.254076 5.409488 4.441209 2.188838 8 N 2.555509 5.214017 7.458547 2.799461 4.384252 9 N 9.343829 12.639384 13.278722 9.056823 10.180254 10 C 7.260396 5.787036 5.977159 4.017408 2.082106 11 C 6.584071 3.950086 5.078288 3.766970 1.345147 12 C 4.072505 2.987859 5.803163 2.416294 1.449831 13 C 4.022190 2.863022 4.882991 1.405468 2.479368 14 C 2.842626 2.978214 5.882762 2.440620 3.840137 15 C 3.723263 3.831197 5.624519 2.928125 5.027464 16 C 1.734123 4.173737 7.184902 2.957838 4.272145 17 C 1.716959 6.252875 9.556529 5.014861 5.939460 18 C 2.539534 6.282292 8.832019 4.117939 5.355544 19 C 8.188716 11.525854 12.375045 8.027783 9.185367 20 C 3.984517 7.575304 9.555527 4.800608 6.068405 21 C 4.696665 8.645469 10.901271 6.118744 7.058802 22 C 6.071687 9.877474 11.715601 7.007376 7.969563 23 C 6.755367 10.156780 11.317495 6.807745 8.011190 24 C 6.293536 9.271113 10.030094 5.656627 7.155749 25 C 4.977568 7.949328 9.075959 4.519126 6.132087 26 C 5.240830 2.369259 3.620463 2.355751 2.961765 27 C 6.417440 3.621010 2.346358 2.650569 3.586588 28 C 7.575753 4.072224 1.343901 4.036241 4.584291 29 C 7.801859 3.615423 2.349607 4.946973 5.053885 30 C 6.868951 2.344342 3.607701 4.795079 4.629316 31 C 5.549090 1.353477 4.062833 3.679102 3.618572 32 H 8.065739 6.861149 6.599655 4.739239 3.123406 33 H 6.731981 3.330432 4.887413 4.255206 2.134246 34 H 4.165588 4.768276 5.749168 0.974499 3.208922 35 H 2.834425 2.249355 6.202200 3.358447 4.122684 36 H 2.452826 7.156019 10.634439 6.078573 6.864830 37 H 4.417730 8.637003 11.407218 6.614274 7.305209 38 H 6.771101 10.732115 12.757656 8.027868 8.818351 39 H 7.120636 9.729092 9.893956 5.846438 7.485829 40 H 4.918533 7.346118 8.078493 3.670613 5.633344 41 H 6.582505 4.511692 2.585901 2.263259 3.717593 42 H 8.834317 4.505986 2.589167 5.989950 6.016243 43 H 7.291846 2.556634 4.508647 5.761175 5.359280 44 H 4.094799 2.295672 6.138625 3.359553 2.079124 45 H 3.531324 3.836637 6.740428 2.705885 2.048142 46 H 4.207390 4.672463 5.544620 2.582439 5.136146 47 H 3.481053 4.401210 6.593703 3.918600 5.940818 48 H 4.619228 3.528218 4.881590 3.307317 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480326 6.441834 0.000000 9 N 9.224335 11.339592 7.628584 0.000000 10 C 1.319565 1.359512 5.768192 10.032824 0.000000 11 C 2.201651 1.320671 5.661010 11.374861 2.088868 12 C 2.435517 3.602599 3.348180 10.005450 3.474979 13 C 3.281344 4.363568 2.969783 10.016397 4.256142 14 C 4.615345 5.856755 2.477451 10.048909 5.712101 15 C 5.708722 6.853049 3.164479 10.350850 6.722528 16 C 4.747854 6.427216 1.301705 8.885668 6.006982 17 C 6.097677 8.073953 2.308074 7.753216 7.414776 18 C 5.302621 7.401909 1.381215 6.860045 6.610462 19 C 8.297962 10.464717 6.488041 1.157927 9.188273 20 C 5.691416 7.916741 2.466481 5.385890 6.925693 21 C 6.608859 8.853409 3.731778 4.830891 7.807586 22 C 7.330419 9.584661 4.877065 3.508252 8.428044 23 C 7.241094 9.463454 5.082471 2.596092 8.246299 24 C 6.413601 8.592200 4.250739 3.508557 7.413854 25 C 5.582835 7.776319 2.869321 4.832106 6.708907 26 C 3.968111 4.256283 4.434193 11.372065 4.565788 27 C 4.310892 4.309618 5.216639 11.585029 4.639619 28 C 5.374827 4.839107 6.565106 12.913731 5.453282 29 C 6.067257 5.297942 7.223640 13.977470 6.132258 30 C 5.829162 5.250731 6.683879 13.809334 6.075879 31 C 4.846881 4.747703 5.348167 12.568942 5.340555 32 H 2.099626 2.152036 6.400919 9.769771 1.080737 33 H 3.229959 2.150793 6.133801 12.303018 3.150014 34 H 3.214708 4.975878 1.978537 8.181327 4.337537 35 H 5.108551 6.101402 3.321216 10.943637 6.142864 36 H 6.974027 8.972880 3.350900 7.706302 8.280147 37 H 6.979184 9.173093 4.068960 5.637102 8.202553 38 H 8.164639 10.402169 5.836393 3.487593 9.234563 39 H 6.665182 8.738540 4.893295 3.488203 7.544624 40 H 5.159738 7.246111 2.520734 5.647901 6.256280 41 H 4.110458 4.391613 4.985142 10.808856 4.448989 42 H 7.003764 6.004650 8.298734 14.987758 6.940096 43 H 6.625942 5.928617 7.431464 14.701756 6.849220 44 H 3.264235 3.971110 4.035031 10.905874 4.128825 45 H 2.521486 4.196608 2.733610 9.136773 3.756162 46 H 5.583324 6.871474 2.968437 9.613120 6.584647 47 H 6.623799 7.853583 3.464598 10.531463 7.699784 48 H 6.029635 6.830785 4.169474 11.308896 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754993 2.547381 1.559964 0.000000 15 C 5.827239 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956861 2.518798 1.506663 2.483360 17 C 7.216297 4.762579 4.810638 3.914175 4.677916 18 C 6.680898 4.355692 4.268617 3.669748 4.344311 19 C 10.414656 8.933240 8.936902 8.922544 9.254947 20 C 7.408182 5.334079 5.287156 4.936562 5.475497 21 C 8.397300 6.367011 6.524186 6.143352 6.765275 22 C 9.284201 7.446887 7.594049 7.342827 7.879624 23 C 9.285346 7.636658 7.628383 7.536964 7.918434 24 C 8.402683 6.804461 6.607819 6.599996 6.859489 25 C 7.418240 5.607331 5.350836 5.237085 5.548838 26 C 3.205111 2.506567 1.523982 2.531171 3.006493 27 C 3.592849 3.568771 2.536965 3.623760 3.675424 28 C 4.221172 4.698787 3.806975 4.768892 4.683820 29 C 4.521303 5.054415 4.348111 5.121331 5.137442 30 C 4.214166 4.367913 3.843129 4.414493 4.679886 31 C 3.558514 3.090518 2.553830 3.112256 3.643528 32 H 3.132467 4.460881 5.181551 6.618732 7.568325 33 H 1.081515 2.856864 3.537725 4.810491 5.840012 34 H 4.348826 2.645262 1.931025 2.509668 3.071934 35 H 4.876911 2.762399 2.165313 1.092981 2.159902 36 H 8.138805 5.719148 5.868596 4.950109 5.679089 37 H 8.632672 6.514225 6.807180 6.304172 7.042546 38 H 10.123094 8.306574 8.554142 8.274261 8.860704 39 H 8.657624 7.268969 6.957004 7.080260 7.202175 40 H 6.864915 5.126894 4.638934 4.612771 4.771688 41 H 3.906254 3.820706 2.739666 3.875078 3.819065 42 H 5.344943 6.099434 5.431047 6.173121 6.106525 43 H 4.867291 5.044426 4.688195 5.085136 5.397079 44 H 2.736067 1.091209 2.188959 2.810564 4.234380 45 H 3.312031 1.091442 2.178590 2.765464 4.188991 46 H 6.001370 4.198218 2.769874 2.164876 1.091994 47 H 6.785701 4.710403 3.502152 2.169644 1.092016 48 H 5.788074 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765107 2.455004 2.421152 25 C 4.155708 3.758877 2.487237 3.722141 1.400446 26 C 3.861022 6.236332 5.758811 10.319616 6.777510 27 C 4.886750 7.252602 6.585456 10.596478 7.417819 28 C 6.136801 8.537812 7.935504 11.943767 8.799177 29 C 6.574816 8.974339 8.560635 12.967989 9.573815 30 C 5.854492 8.179341 7.946963 12.750326 9.092494 31 C 4.506587 6.813975 6.585664 11.490553 7.752110 32 H 6.802740 8.040507 7.144880 9.018509 7.253450 33 H 5.688129 7.593715 7.199279 11.311383 8.078086 34 H 2.489413 4.245080 3.229227 7.127258 3.829902 35 H 2.120821 4.259099 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818109 2.734902 2.724663 4.588570 2.160816 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636446 2.673580 3.405810 40 H 3.776281 4.027396 2.685768 4.597589 2.150692 41 H 4.924948 7.180557 6.337317 9.863992 6.984301 42 H 7.639955 10.041082 9.638748 13.993077 10.647231 43 H 6.488290 8.720014 8.631026 13.624689 9.850629 44 H 3.342993 5.069751 4.941469 9.816830 6.063083 45 H 2.571648 3.923346 3.505804 8.053035 4.429475 46 H 2.756881 4.791191 4.174122 8.553938 5.068636 47 H 2.695085 4.494730 4.395862 9.426964 5.581251 48 H 3.437677 5.711744 5.399181 10.229345 6.521012 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038257 9.086656 9.048544 7.955413 6.740452 27 C 8.739144 9.657212 9.422710 8.216050 7.123669 28 C 10.121052 11.043102 10.790940 9.565939 8.494031 29 C 10.854825 11.875949 11.752523 10.585827 9.433786 30 C 10.305451 11.423959 11.461826 10.391282 9.153602 31 C 8.942489 10.082145 10.175676 9.154086 7.887111 32 H 8.053454 8.508938 8.218396 7.430803 6.913926 33 H 9.089913 10.064514 10.129253 9.234714 8.168130 34 H 5.155127 6.041666 5.872947 4.756761 3.573866 35 H 6.798193 8.069739 8.394606 7.545760 6.169694 36 H 2.924854 4.245393 5.261182 5.279982 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130276 8.762102 7.500365 6.509238 42 H 11.934127 12.945652 12.796109 11.610043 10.478227 43 H 11.013411 12.183972 12.307545 11.286132 10.016436 44 H 7.009666 8.170431 8.489816 7.732937 6.498088 45 H 5.364786 6.456117 6.741641 6.029187 4.846695 46 H 6.425429 7.411103 7.280406 6.125333 4.893933 47 H 6.780605 7.934270 8.075969 7.110797 5.798539 48 H 7.825699 8.926547 8.915968 7.805399 6.523567 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463556 6.245182 7.015540 7.070512 33 H 3.044786 3.538995 3.907020 3.884074 3.429555 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742968 4.022190 4.969731 5.021712 4.065969 36 H 7.287385 8.326591 9.605355 10.008502 9.167030 37 H 8.326587 9.166266 10.530230 11.147911 10.474820 38 H 10.060585 10.676152 12.062273 12.863725 12.365123 39 H 8.192033 8.270444 9.572207 10.686524 10.632259 40 H 5.930976 6.198386 7.549220 8.540917 8.353814 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969181 4.034986 45 H 3.457247 4.471188 5.688341 6.113774 5.417535 46 H 3.347473 3.694251 4.800370 5.516670 5.290032 47 H 4.007626 4.731026 5.656759 5.990229 5.435541 48 H 2.667862 3.178205 3.938775 4.281109 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972021 4.165193 0.000000 34 H 4.434412 4.966291 4.925172 0.000000 35 H 2.796649 7.125228 4.720377 3.515220 0.000000 36 H 7.805759 8.861672 8.518172 5.285763 5.201911 37 H 9.093295 8.518436 9.254999 5.684153 6.805442 38 H 11.009702 9.277468 10.904811 7.065705 8.938836 39 H 9.467723 7.466177 9.520615 5.037327 8.088525 40 H 7.143608 6.519847 7.581210 2.783114 5.628328 41 H 3.371841 5.124932 4.127953 3.185734 4.516325 42 H 3.388286 7.773955 4.646087 6.937072 6.028475 43 H 2.134547 7.863785 3.942468 6.556776 4.534104 44 H 2.799663 5.165072 2.694390 3.631111 2.580060 45 H 4.099121 4.604424 3.798660 2.526054 3.094568 46 H 4.288516 7.319741 6.177145 2.624153 3.062930 47 H 4.442091 8.545834 6.759363 3.894076 2.514814 48 H 3.111742 7.776604 5.647102 3.725566 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709143 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753676 4.298182 4.959721 2.479203 0.000000 41 H 8.257331 8.866674 10.172199 7.450035 5.536430 42 H 11.070712 12.230996 13.937770 11.671735 9.566033 43 H 9.655812 11.097072 13.091918 11.581367 9.260955 44 H 5.955790 7.009135 8.973035 8.261345 6.070395 45 H 4.829085 5.474603 7.277567 6.600948 4.538245 46 H 5.804381 6.861050 8.438316 6.353476 4.009316 47 H 5.388492 6.968891 8.867558 7.527574 5.133082 48 H 6.710694 8.105472 9.918254 8.070919 5.680742 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966491 4.506681 0.000000 45 H 4.552397 7.169193 6.066692 1.778074 0.000000 46 H 3.522739 6.479684 6.126827 4.755437 4.377614 47 H 4.896008 6.910719 6.020191 4.915415 4.848548 48 H 3.518285 5.183664 4.622088 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932765354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000012 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 3.44D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000078 -0.000003028 -0.000001370 2 9 -0.000000958 -0.000001326 -0.000000219 3 9 0.000001052 0.000002878 0.000000876 4 8 0.000000441 0.000000685 0.000000350 5 7 -0.000001692 0.000000452 0.000000678 6 7 -0.000002172 0.000001429 0.000001188 7 7 -0.000002763 0.000002051 0.000001518 8 7 0.000000600 -0.000000875 -0.000000333 9 7 0.000001373 0.000001198 0.000000013 10 6 -0.000002681 0.000002286 0.000001682 11 6 -0.000002718 0.000001622 0.000001675 12 6 -0.000001537 -0.000000399 0.000000243 13 6 -0.000000139 0.000000137 0.000000102 14 6 0.000000572 -0.000001086 -0.000000644 15 6 0.000001880 -0.000000834 -0.000000802 16 6 0.000000485 -0.000001552 -0.000000688 17 6 0.000000223 -0.000002584 -0.000001079 18 6 0.000000562 -0.000001567 -0.000000994 19 6 0.000001165 0.000000737 0.000000427 20 6 0.000000631 -0.000000940 -0.000000541 21 6 0.000000139 -0.000001385 -0.000000743 22 6 0.000000290 -0.000000905 -0.000000352 23 6 0.000000950 0.000000233 -0.000000377 24 6 0.000001392 0.000000787 -0.000000247 25 6 0.000001107 0.000000194 -0.000000306 26 6 -0.000000131 0.000000380 0.000000156 27 6 0.000000583 0.000001453 0.000000370 28 6 0.000000461 0.000001876 0.000000666 29 6 0.000000058 0.000001198 0.000000446 30 6 -0.000000336 0.000000113 0.000000116 31 6 -0.000000536 -0.000000286 0.000000032 32 1 -0.000002797 0.000002928 0.000001972 33 1 -0.000002593 0.000000848 0.000001035 34 1 0.000000499 0.000000602 0.000000008 35 1 0.000000097 -0.000001735 -0.000000804 36 1 0.000000063 -0.000003327 -0.000001331 37 1 -0.000000285 -0.000002276 -0.000000884 38 1 0.000000058 -0.000001335 -0.000000522 39 1 0.000001874 0.000001580 0.000000145 40 1 0.000001517 0.000000597 -0.000000154 41 1 0.000000855 0.000002017 0.000000602 42 1 0.000000118 0.000001497 0.000000619 43 1 -0.000000806 -0.000000458 0.000000057 44 1 -0.000001849 -0.000000890 0.000000136 45 1 -0.000001472 -0.000000542 0.000000141 46 1 0.000002266 -0.000000201 -0.000000733 47 1 0.000002278 -0.000001636 -0.000001317 48 1 0.000001953 -0.000000611 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000074 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 107 187 DE= 5.78D-11 DEPred=-1.48D-11 R=-3.89D+00 Trust test=-3.89D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00230 0.00246 0.00427 0.00675 0.00709 Eigenvalues --- 0.00746 0.01033 0.01186 0.01594 0.01632 Eigenvalues --- 0.01750 0.01837 0.01971 0.02091 0.02118 Eigenvalues --- 0.02151 0.02155 0.02180 0.02189 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02241 0.02254 Eigenvalues --- 0.02270 0.02277 0.02300 0.02422 0.02466 Eigenvalues --- 0.02503 0.03034 0.03696 0.03840 0.04514 Eigenvalues --- 0.04774 0.05000 0.05214 0.05416 0.05573 Eigenvalues --- 0.05669 0.05932 0.06592 0.07141 0.07284 Eigenvalues --- 0.07684 0.08287 0.08860 0.09413 0.12815 Eigenvalues --- 0.14358 0.14848 0.15542 0.15940 0.15980 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16042 0.16236 0.17363 0.17849 Eigenvalues --- 0.19095 0.20125 0.21886 0.21978 0.22225 Eigenvalues --- 0.22903 0.22973 0.23093 0.23670 0.23933 Eigenvalues --- 0.24365 0.24555 0.24707 0.24903 0.25019 Eigenvalues --- 0.25099 0.25369 0.25628 0.25818 0.27624 Eigenvalues --- 0.27833 0.29404 0.30381 0.30951 0.31291 Eigenvalues --- 0.33469 0.33978 0.34295 0.34574 0.34608 Eigenvalues --- 0.34689 0.34796 0.35006 0.35386 0.35483 Eigenvalues --- 0.35502 0.35522 0.35551 0.35587 0.35624 Eigenvalues --- 0.35853 0.35979 0.36164 0.36577 0.37449 Eigenvalues --- 0.38969 0.40043 0.40513 0.42558 0.42729 Eigenvalues --- 0.43695 0.43752 0.45696 0.45876 0.45994 Eigenvalues --- 0.46984 0.47020 0.47311 0.47556 0.48083 Eigenvalues --- 0.48579 0.49945 0.50157 0.51739 0.52613 Eigenvalues --- 0.52958 0.53728 0.54454 0.56393 0.60126 Eigenvalues --- 0.64613 0.68018 1.30103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.16729819D-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= 2.30333798D-03 Skip linear search -- no minimum in search direction. 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 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.911284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947436 6.664905 2 9 0 -2.011500 10.803154 2.889748 3 9 0 2.350418 9.529457 -0.057400 4 8 0 1.107019 8.410664 4.442207 5 7 0 1.134185 11.170681 5.057508 6 7 0 2.182736 10.901392 5.860907 7 7 0 2.701762 12.555586 4.412716 8 7 0 -0.483067 7.355956 6.490668 9 7 0 3.712702 4.225037 12.039378 10 6 0 3.095509 11.756001 5.439313 11 6 0 1.462232 12.152976 4.199077 12 6 0 -0.086739 10.392935 5.137925 13 6 0 -0.044995 9.172806 4.182695 14 6 0 -1.330251 8.307958 4.366113 15 6 0 -1.303593 7.079381 3.446951 16 6 0 -1.463256 7.860832 5.798741 17 6 0 -2.194716 7.255910 8.035807 18 6 0 -0.876007 7.013139 7.769664 19 6 0 2.938090 4.698323 11.320509 20 6 0 0.107472 6.424451 8.696817 21 6 0 -0.143008 6.372006 10.074293 22 6 0 0.779590 5.803822 10.938403 23 6 0 1.975773 5.285791 10.427678 24 6 0 2.242424 5.340285 9.055343 25 6 0 1.310191 5.907557 8.199286 26 6 0 0.061077 9.664469 2.744107 27 6 0 1.175284 9.353168 1.965809 28 6 0 1.265830 9.842493 0.671809 29 6 0 0.286634 10.641025 0.103427 30 6 0 -0.829850 10.957630 0.870892 31 6 0 -0.920228 10.467513 2.162857 32 1 0 4.075935 11.808764 5.890946 33 1 0 0.774578 12.537131 3.457975 34 1 0 0.973773 7.975251 5.303780 35 1 0 -2.195503 8.928254 4.118768 36 1 0 -2.751235 7.051388 8.938357 37 1 0 -1.057116 6.792538 10.479335 38 1 0 0.584375 5.766353 12.004035 39 1 0 3.171429 4.937551 8.667897 40 1 0 1.505842 5.947256 7.134024 41 1 0 1.965596 8.736352 2.373604 42 1 0 0.399997 11.002656 -0.911409 43 1 0 -1.629122 11.578450 0.483697 44 1 0 -0.935003 11.038167 4.903705 45 1 0 -0.171292 10.052904 6.171596 46 1 0 -0.415665 6.478942 3.655536 47 1 0 -2.191461 6.465201 3.611183 48 1 0 -1.283136 7.386021 2.398780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828295 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660536 4.226026 4.800438 0.000000 5 N 5.455322 3.837915 5.507733 2.827901 0.000000 6 N 5.987620 5.140919 6.077556 3.061634 1.348119 7 N 7.641841 5.254073 5.409514 4.441222 2.188838 8 N 2.555509 5.214011 7.458549 2.799460 4.384243 9 N 9.343829 12.639376 13.278732 9.056824 10.180237 10 C 7.260415 5.787032 5.977166 4.017411 2.082106 11 C 6.584085 3.950085 5.078318 3.766986 1.345147 12 C 4.072520 2.987857 5.803166 2.416294 1.449831 13 C 4.022197 2.863021 4.882992 1.405468 2.479369 14 C 2.842626 2.978214 5.882759 2.440619 3.840138 15 C 3.723253 3.831200 5.624513 2.928122 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272146 17 C 1.716959 6.252874 9.556530 5.014865 5.939469 18 C 2.539534 6.282287 8.832022 4.117941 5.355541 19 C 8.188716 11.525847 12.375057 8.027785 9.185352 20 C 3.984517 7.575298 9.555532 4.800609 6.068395 21 C 4.696664 8.645463 10.901279 6.118749 7.058799 22 C 6.071686 9.877467 11.715611 7.007382 7.969558 23 C 6.755367 10.156772 11.317505 6.807747 8.011175 24 C 6.293536 9.271104 10.030101 5.656624 7.155725 25 C 4.977569 7.949320 9.075962 4.519122 6.132065 26 C 5.240833 2.369259 3.620463 2.355752 2.961767 27 C 6.417442 3.621010 2.346358 2.650570 3.586593 28 C 7.575753 4.072224 1.343901 4.036242 4.584296 29 C 7.801858 3.615424 2.349607 4.946974 5.053889 30 C 6.868952 2.344342 3.607701 4.795080 4.629317 31 C 5.549093 1.353477 4.062834 3.679102 3.618572 32 H 8.065759 6.861145 6.599656 4.739239 3.123406 33 H 6.731992 3.330434 4.887457 4.255227 2.134246 34 H 4.165594 4.768274 5.749171 0.974498 3.208919 35 H 2.834427 2.249355 6.202196 3.358447 4.122685 36 H 2.452826 7.156020 10.634441 6.078578 6.864842 37 H 4.417729 8.636998 11.407226 6.614282 7.305214 38 H 6.771101 10.732110 12.757668 8.027876 8.818351 39 H 7.120636 9.729083 9.893961 5.846431 7.485799 40 H 4.918533 7.346109 8.078494 3.670602 5.633314 41 H 6.582507 4.511691 2.585902 2.263260 3.717598 42 H 8.834316 4.505986 2.589167 5.989951 6.016247 43 H 7.291846 2.556634 4.508647 5.761175 5.359281 44 H 4.094814 2.295670 6.138629 3.359554 2.079124 45 H 3.531342 3.836635 6.740431 2.705885 2.048142 46 H 4.207381 4.672465 5.544615 2.582435 5.136145 47 H 3.481037 4.401214 6.593697 3.918596 5.940818 48 H 4.619219 3.528223 4.881584 3.307314 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480315 6.441830 0.000000 9 N 9.224316 11.339577 7.628584 0.000000 10 C 1.319565 1.359512 5.768184 10.032806 0.000000 11 C 2.201651 1.320671 5.661005 11.374847 2.088868 12 C 2.435517 3.602599 3.348169 10.005436 3.474979 13 C 3.281340 4.363575 2.969780 10.016394 4.256142 14 C 4.615343 5.856760 2.477451 10.048911 5.712102 15 C 5.708716 6.853057 3.164486 10.350859 6.722528 16 C 4.747855 6.427220 1.301705 8.885668 6.006985 17 C 6.097689 8.073961 2.308074 7.753215 7.414788 18 C 5.302619 7.401908 1.381215 6.860045 6.610462 19 C 8.297944 10.464704 6.488042 1.157927 9.188257 20 C 5.691407 7.916734 2.466481 5.385890 6.925686 21 C 6.608861 8.853408 3.731778 4.830893 7.807589 22 C 7.330416 9.584657 4.877065 3.508254 8.428043 23 C 7.241077 9.463442 5.082471 2.596093 8.246284 24 C 6.413571 8.592179 4.250739 3.508555 7.413828 25 C 5.582807 7.776302 2.869321 4.832105 6.708883 26 C 3.968106 4.256293 4.434191 11.372065 4.565788 27 C 4.310887 4.309637 5.216640 11.585033 4.639623 28 C 5.374823 4.839128 6.565107 12.913737 5.453286 29 C 6.067254 5.297958 7.223639 13.977473 6.132261 30 C 5.829158 5.250739 6.683877 13.809332 6.075879 31 C 4.846877 4.747708 5.348163 12.568938 5.340553 32 H 2.099626 2.152036 6.400911 9.769752 1.080737 33 H 3.229959 2.150793 6.133798 12.303006 3.150013 34 H 3.214698 4.975883 1.978538 8.181327 4.337534 35 H 5.108551 6.101405 3.321215 10.943637 6.142865 36 H 6.974044 8.972892 3.350899 7.706300 8.280163 37 H 6.979197 9.173099 4.068960 5.637105 8.202565 38 H 8.164644 10.402170 5.836393 3.487596 9.234569 39 H 6.665141 8.738513 4.893296 3.488200 7.544586 40 H 5.159698 7.246087 2.520734 5.647899 6.256246 41 H 4.110453 4.391636 4.985144 10.808863 4.448994 42 H 7.003762 6.004667 8.298733 14.987762 6.940100 43 H 6.625939 5.928621 7.431461 14.701752 6.849218 44 H 3.264237 3.971107 4.035019 10.905857 4.128824 45 H 2.521489 4.196607 2.733595 9.136756 3.756163 46 H 5.583316 6.871483 2.968446 9.613132 6.584645 47 H 6.623794 7.853590 3.464606 10.531474 7.699784 48 H 6.029629 6.830794 4.169480 11.308905 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339673 1.550137 0.000000 14 C 4.755000 2.547380 1.559964 0.000000 15 C 5.827250 3.914048 2.551042 1.534591 0.000000 16 C 5.435063 2.956860 2.518798 1.506664 2.483359 17 C 7.216303 4.762585 4.810641 3.914175 4.677912 18 C 6.680896 4.355687 4.268616 3.669748 4.344314 19 C 10.414644 8.933227 8.936900 8.922546 9.254957 20 C 7.408174 5.334069 5.287154 4.936562 5.475503 21 C 8.397296 6.367006 6.524187 6.143353 6.765279 22 C 9.284195 7.446881 7.594049 7.342828 7.879629 23 C 9.285333 7.636645 7.628381 7.536966 7.918443 24 C 8.402665 6.804442 6.607813 6.599998 6.859501 25 C 7.418224 5.607313 5.350829 5.237086 5.548848 26 C 3.205127 2.506567 1.523982 2.531170 3.006492 27 C 3.592875 3.568773 2.536965 3.623758 3.675421 28 C 4.221199 4.698789 3.806975 4.768890 4.683816 29 C 4.521324 5.054417 4.348111 5.121329 5.137439 30 C 4.214179 4.367914 3.843129 4.414492 4.679886 31 C 3.558524 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181550 6.618731 7.568322 33 H 1.081515 2.856865 3.537740 4.810502 5.840030 34 H 4.348833 2.645258 1.931025 2.509669 3.071936 35 H 4.876915 2.762401 2.165313 1.092981 2.159902 36 H 8.138813 5.719157 5.868600 4.950109 5.679083 37 H 8.632674 6.514227 6.807183 6.304172 7.042546 38 H 10.123091 8.306571 8.554145 8.274262 8.860709 39 H 8.657602 7.268946 6.956996 7.080262 7.202189 40 H 6.864895 5.126869 4.638923 4.612773 4.771702 41 H 3.906282 3.820708 2.739667 3.875076 3.819060 42 H 5.344964 6.099436 5.431047 6.173119 6.106522 43 H 4.867299 5.044426 4.688195 5.085135 5.397080 44 H 2.736062 1.091209 2.188959 2.810563 4.234380 45 H 3.312028 1.091441 2.178589 2.765464 4.188989 46 H 6.001383 4.198216 2.769873 2.164876 1.091994 47 H 6.785711 4.710403 3.502152 2.169644 1.092016 48 H 5.788088 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715931 3.024271 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774170 2.455047 2.421081 23 C 6.315443 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765106 2.455004 2.421152 25 C 4.155708 3.758876 2.487237 3.722142 1.400446 26 C 3.861022 6.236333 5.758811 10.319617 6.777510 27 C 4.886750 7.252604 6.585458 10.596484 7.417822 28 C 6.136800 8.537813 7.935505 11.943774 8.799179 29 C 6.574815 8.974339 8.560635 12.967993 9.573816 30 C 5.854491 8.179340 7.946961 12.750326 9.092491 31 C 4.506586 6.813975 6.585661 11.490551 7.752107 32 H 6.802743 8.040521 7.144881 9.018493 7.253443 33 H 5.688133 7.593718 7.199276 11.311372 8.078079 34 H 2.489416 4.245085 3.229230 7.127260 3.829903 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734900 2.724663 4.588571 2.160816 38 H 6.861874 5.068428 4.649419 2.673550 3.405616 39 H 6.185300 5.879612 4.636446 2.673580 3.405810 40 H 3.776281 4.027396 2.685768 4.597589 2.150692 41 H 4.924949 7.180560 6.337320 9.864002 6.984306 42 H 7.639953 10.041082 9.638748 13.993082 10.647232 43 H 6.488288 8.720013 8.631023 13.624686 9.850625 44 H 3.342992 5.069754 4.941462 9.816815 6.063071 45 H 2.571648 3.923354 3.505798 8.053018 4.429461 46 H 2.756882 4.791188 4.174126 8.553952 5.068645 47 H 2.695084 4.494723 4.395864 9.426976 5.581257 48 H 3.437676 5.711740 5.399183 10.229356 6.521018 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086658 9.048544 7.955410 6.740449 27 C 8.739150 9.657219 9.422715 8.216052 7.123669 28 C 10.121058 11.043108 10.790946 9.565942 8.494032 29 C 10.854828 11.875952 11.752526 10.585828 9.433785 30 C 10.305450 11.423958 11.461825 10.391279 9.153599 31 C 8.942487 10.082143 10.175673 9.154081 7.887106 32 H 8.053460 8.508939 8.218381 7.430773 6.913900 33 H 9.089907 10.064506 10.129243 9.234701 8.168119 34 H 5.155133 6.041671 5.872948 4.756758 3.573862 35 H 6.798192 8.069739 8.394606 7.545760 6.169694 36 H 2.924852 4.245390 5.261180 5.279980 4.283661 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326881 9.130286 8.762110 7.500369 6.509240 42 H 11.934129 12.945656 12.796113 11.610044 10.478227 43 H 11.013407 12.183970 12.307541 11.286128 10.016431 44 H 7.009658 8.170421 8.489801 7.732917 6.498069 45 H 5.364780 6.456108 6.741623 6.029163 4.846671 46 H 6.425436 7.411112 7.280418 6.125348 4.893947 47 H 6.780608 7.934276 8.075980 7.110812 5.798553 48 H 7.825702 8.926553 8.915977 7.805411 6.523577 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463555 6.245182 7.015539 7.070509 33 H 3.044812 3.539033 3.907061 3.884109 3.429579 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742966 4.022187 4.969727 5.021708 4.065966 36 H 7.287388 8.326593 9.605356 10.008502 9.167030 37 H 8.326590 9.166273 10.530236 11.147914 10.474819 38 H 10.060588 10.676161 12.062282 12.863730 12.365124 39 H 8.192029 8.270444 9.572209 10.686524 10.632256 40 H 5.930970 6.198383 7.549218 8.540915 8.353810 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034988 45 H 3.457247 4.471190 5.688342 6.113775 5.417535 46 H 3.347472 3.694248 4.800367 5.516669 5.290032 47 H 4.007626 4.731023 5.656755 5.990226 5.435540 48 H 2.667861 3.178200 3.938770 4.281107 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972040 4.165192 0.000000 34 H 4.434412 4.966286 4.925183 0.000000 35 H 2.796647 7.125229 4.720384 3.515221 0.000000 36 H 7.805760 8.861692 8.518176 5.285769 5.201913 37 H 9.093294 8.518453 9.254996 5.684161 6.805441 38 H 11.009702 9.277477 10.904805 7.065712 8.938836 39 H 9.467718 7.466134 9.520599 5.037320 8.088525 40 H 7.143602 6.519808 7.581197 2.783102 5.628328 41 H 3.371841 5.124932 4.127990 3.185736 4.516322 42 H 3.388286 7.773954 4.646122 6.937073 6.028470 43 H 2.134547 7.863782 3.942484 6.556776 4.534101 44 H 2.799663 5.165072 2.694382 3.631107 2.580061 45 H 4.099121 4.604427 3.798656 2.526048 3.094571 46 H 4.288516 7.319736 6.177165 2.624155 3.062930 47 H 4.442092 8.545831 6.759378 3.894078 2.514814 48 H 3.111744 7.776601 5.647125 3.725567 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753675 4.298181 4.959722 2.479203 0.000000 41 H 8.257334 8.866683 10.172211 7.450037 5.536428 42 H 11.070712 12.230999 13.937775 11.671737 9.566032 43 H 9.655812 11.097069 13.091915 11.581363 9.260950 44 H 5.955797 7.009132 8.973028 8.261322 6.070373 45 H 4.829096 5.474604 7.277562 6.600920 4.538215 46 H 5.804376 6.861053 8.438324 6.353494 4.009334 47 H 5.388482 6.968889 8.867561 7.527593 5.133101 48 H 6.710689 8.105472 9.918258 8.070934 5.680755 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484778 5.966493 4.506682 0.000000 45 H 4.552399 7.169195 6.066692 1.778073 0.000000 46 H 3.522734 6.479682 6.126828 4.755436 4.377611 47 H 4.896003 6.910715 6.020191 4.915416 4.848547 48 H 3.518279 5.183661 4.622089 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929141397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000007 -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 3.66D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3529 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000206 -0.000002944 -0.000001163 2 9 -0.000001038 -0.000001298 -0.000000291 3 9 0.000001042 0.000002904 0.000000916 4 8 0.000000371 0.000000988 0.000000181 5 7 -0.000002280 0.000000959 0.000000964 6 7 -0.000001971 0.000001394 0.000001042 7 7 -0.000003009 0.000002243 0.000001785 8 7 0.000000638 -0.000000957 -0.000000702 9 7 0.000001213 0.000001270 0.000000191 10 6 -0.000002544 0.000002201 0.000001752 11 6 -0.000002445 0.000000926 0.000000948 12 6 -0.000001324 -0.000000231 0.000000336 13 6 0.000000015 -0.000000016 -0.000000086 14 6 0.000000489 -0.000001139 -0.000000574 15 6 0.000001898 -0.000000951 -0.000000945 16 6 0.000000317 -0.000001461 -0.000000826 17 6 0.000000122 -0.000002696 -0.000001168 18 6 0.000000360 -0.000001446 -0.000000615 19 6 0.000001243 0.000000755 -0.000000134 20 6 0.000000613 -0.000000955 -0.000000498 21 6 0.000000257 -0.000001455 -0.000000650 22 6 0.000000422 -0.000000913 -0.000000529 23 6 0.000000842 0.000000236 -0.000000120 24 6 0.000001410 0.000000697 -0.000000060 25 6 0.000001208 0.000000140 -0.000000218 26 6 0.000000058 0.000000442 0.000000221 27 6 0.000000388 0.000001527 0.000000547 28 6 0.000000562 0.000001825 0.000000586 29 6 0.000000061 0.000001176 0.000000528 30 6 -0.000000524 0.000000086 0.000000169 31 6 -0.000000312 -0.000000295 0.000000035 32 1 -0.000002813 0.000002953 0.000002027 33 1 -0.000002597 0.000000770 0.000001117 34 1 0.000000527 0.000000523 0.000000154 35 1 0.000000125 -0.000001777 -0.000000713 36 1 0.000000030 -0.000003283 -0.000001385 37 1 -0.000000285 -0.000002261 -0.000000857 38 1 0.000000045 -0.000001274 -0.000000572 39 1 0.000001819 0.000001577 0.000000145 40 1 0.000001536 0.000000576 -0.000000231 41 1 0.000000880 0.000002035 0.000000584 42 1 0.000000128 0.000001520 0.000000558 43 1 -0.000000806 -0.000000454 0.000000017 44 1 -0.000001799 -0.000000909 0.000000124 45 1 -0.000001511 -0.000000580 0.000000211 46 1 0.000002217 -0.000000188 -0.000000719 47 1 0.000002271 -0.000001633 -0.000001313 48 1 0.000001944 -0.000000606 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000000172 RMS 0.000000047 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 107 188 DE= -5.41D-11 DEPred=-1.91D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00223 0.00242 0.00428 0.00661 0.00715 Eigenvalues --- 0.00741 0.01034 0.01187 0.01582 0.01633 Eigenvalues --- 0.01764 0.01837 0.01971 0.02094 0.02119 Eigenvalues --- 0.02151 0.02155 0.02185 0.02190 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02242 0.02255 Eigenvalues --- 0.02271 0.02277 0.02302 0.02423 0.02462 Eigenvalues --- 0.02503 0.03017 0.03753 0.03832 0.04515 Eigenvalues --- 0.04800 0.04995 0.05221 0.05447 0.05575 Eigenvalues --- 0.05670 0.05912 0.06582 0.07154 0.07290 Eigenvalues --- 0.07670 0.08300 0.08858 0.09421 0.12833 Eigenvalues --- 0.14371 0.14861 0.15543 0.15945 0.15980 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16041 0.16234 0.17466 0.17849 Eigenvalues --- 0.19122 0.20123 0.21885 0.21994 0.22242 Eigenvalues --- 0.22906 0.22973 0.23146 0.23681 0.23935 Eigenvalues --- 0.24402 0.24556 0.24708 0.24901 0.25030 Eigenvalues --- 0.25098 0.25390 0.25636 0.25855 0.27631 Eigenvalues --- 0.27836 0.29399 0.30391 0.30999 0.31318 Eigenvalues --- 0.33467 0.33978 0.34325 0.34575 0.34609 Eigenvalues --- 0.34692 0.34827 0.35006 0.35387 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35588 0.35623 Eigenvalues --- 0.35854 0.35980 0.36165 0.36594 0.37451 Eigenvalues --- 0.38952 0.40034 0.40524 0.42560 0.42728 Eigenvalues --- 0.43687 0.43707 0.45694 0.45874 0.45971 Eigenvalues --- 0.46991 0.47035 0.47304 0.47558 0.48082 Eigenvalues --- 0.48603 0.49944 0.50220 0.51728 0.52623 Eigenvalues --- 0.52950 0.53734 0.54476 0.56390 0.60145 Eigenvalues --- 0.64616 0.68034 1.30114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.75133367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22668797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000008 0.000004 NO Predicted change in Energy=-5.576707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947450 6.664912 2 9 0 -2.011502 10.803149 2.889743 3 9 0 2.350427 9.529461 -0.057392 4 8 0 1.107019 8.410670 4.442212 5 7 0 1.134179 11.170687 5.057506 6 7 0 2.182729 10.901405 5.860909 7 7 0 2.701756 12.555588 4.412707 8 7 0 -0.483068 7.355952 6.490668 9 7 0 3.712702 4.225027 12.039373 10 6 0 3.095502 11.756012 5.439311 11 6 0 1.462228 12.152973 4.199066 12 6 0 -0.086743 10.392939 5.137925 13 6 0 -0.044995 9.172808 4.182697 14 6 0 -1.330251 8.307958 4.366114 15 6 0 -1.303590 7.079380 3.446954 16 6 0 -1.463256 7.860834 5.798743 17 6 0 -2.194713 7.255920 8.035812 18 6 0 -0.876007 7.013140 7.769666 19 6 0 2.938091 4.698313 11.320504 20 6 0 0.107471 6.424447 8.696817 21 6 0 -0.143005 6.372005 10.074294 22 6 0 0.779594 5.803819 10.938402 23 6 0 1.975773 5.285783 10.427674 24 6 0 2.242420 5.340273 9.055338 25 6 0 1.310187 5.907548 8.199283 26 6 0 0.061078 9.664470 2.744109 27 6 0 1.175288 9.353170 1.965814 28 6 0 1.265836 9.842494 0.671814 29 6 0 0.286640 10.641022 0.103428 30 6 0 -0.829847 10.957626 0.870890 31 6 0 -0.920228 10.467510 2.162855 32 1 0 4.075927 11.808779 5.890946 33 1 0 0.774574 12.537122 3.457960 34 1 0 0.973772 7.975253 5.303784 35 1 0 -2.195504 8.928253 4.118769 36 1 0 -2.751231 7.051404 8.938364 37 1 0 -1.057109 6.792543 10.479338 38 1 0 0.584382 5.766353 12.004035 39 1 0 3.171422 4.937534 8.667890 40 1 0 1.505835 5.947244 7.134021 41 1 0 1.965600 8.736358 2.373612 42 1 0 0.400004 11.002652 -0.911408 43 1 0 -1.629120 11.578443 0.483692 44 1 0 -0.935009 11.038168 4.903703 45 1 0 -0.171296 10.052910 6.171596 46 1 0 -0.415663 6.478941 3.655541 47 1 0 -2.191459 6.465200 3.611185 48 1 0 -1.283132 7.386019 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828291 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660533 4.226026 4.800437 0.000000 5 N 5.455312 3.837915 5.507728 2.827901 0.000000 6 N 5.987610 5.140920 6.077552 3.061636 1.348120 7 N 7.641831 5.254071 5.409497 4.441216 2.188838 8 N 2.555509 5.214014 7.458547 2.799460 4.384250 9 N 9.343829 12.639380 13.278724 9.056822 10.180247 10 C 7.260405 5.787031 5.977157 4.017409 2.082106 11 C 6.584075 3.950082 5.078302 3.766979 1.345147 12 C 4.072510 2.987858 5.803164 2.416294 1.449831 13 C 4.022192 2.863022 4.882991 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840138 15 C 3.723259 3.831198 5.624516 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272146 17 C 1.716959 6.252874 9.556529 5.014863 5.939464 18 C 2.539534 6.282290 8.832020 4.117940 5.355544 19 C 8.188717 11.525850 12.375049 8.027783 9.185361 20 C 3.984517 7.575301 9.555529 4.800608 6.068402 21 C 4.696665 8.645467 10.901274 6.118746 7.058803 22 C 6.071687 9.877471 11.715605 7.007379 7.969563 23 C 6.755367 10.156776 11.317498 6.807745 8.011185 24 C 6.293536 9.271108 10.030095 5.656625 7.155739 25 C 4.977568 7.949324 9.075959 4.519123 6.132078 26 C 5.240831 2.369259 3.620463 2.355751 2.961764 27 C 6.417441 3.621010 2.346358 2.650569 3.586589 28 C 7.575752 4.072224 1.343901 4.036241 4.584291 29 C 7.801858 3.615423 2.349607 4.946973 5.053885 30 C 6.868950 2.344342 3.607701 4.795079 4.629314 31 C 5.549091 1.353477 4.062833 3.679102 3.618570 32 H 8.065749 6.861144 6.599649 4.739239 3.123406 33 H 6.731982 3.330429 4.887437 4.255218 2.134246 34 H 4.165590 4.768275 5.749169 0.974499 3.208922 35 H 2.834426 2.249355 6.202198 3.358447 4.122684 36 H 2.452826 7.156019 10.634439 6.078575 6.864835 37 H 4.417729 8.637001 11.407222 6.614278 7.305214 38 H 6.771101 10.732113 12.757661 8.027871 8.818354 39 H 7.120636 9.729086 9.893956 5.846433 7.485815 40 H 4.918533 7.346113 8.078492 3.670607 5.633330 41 H 6.582506 4.511691 2.585901 2.263259 3.717595 42 H 8.834316 4.505986 2.589167 5.989950 6.016244 43 H 7.291845 2.556634 4.508647 5.761175 5.359279 44 H 4.094803 2.295671 6.138628 3.359554 2.079124 45 H 3.531332 3.836637 6.740429 2.705885 2.048143 46 H 4.207386 4.672464 5.544618 2.582438 5.136146 47 H 3.481048 4.401212 6.593700 3.918599 5.940818 48 H 4.619225 3.528220 4.881587 3.307316 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480324 6.441835 0.000000 9 N 9.224329 11.339589 7.628584 0.000000 10 C 1.319565 1.359512 5.768192 10.032820 0.000000 11 C 2.201651 1.320671 5.661010 11.374857 2.088868 12 C 2.435517 3.602599 3.348175 10.005443 3.474979 13 C 3.281341 4.363571 2.969782 10.016395 4.256142 14 C 4.615344 5.856757 2.477451 10.048909 5.712102 15 C 5.708719 6.853053 3.164482 10.350853 6.722528 16 C 4.747857 6.427218 1.301705 8.885668 6.006985 17 C 6.097685 8.073957 2.308074 7.753216 7.414784 18 C 5.302623 7.401911 1.381215 6.860045 6.610466 19 C 8.297957 10.464716 6.488041 1.157927 9.188270 20 C 5.691416 7.916742 2.466481 5.385890 6.925695 21 C 6.608866 8.853413 3.731778 4.830892 7.807594 22 C 7.330423 9.584664 4.877065 3.508253 8.428050 23 C 7.241089 9.463453 5.082471 2.596093 8.246297 24 C 6.413590 8.592194 4.250739 3.508555 7.413846 25 C 5.582825 7.776314 2.869321 4.832105 6.708899 26 C 3.968105 4.256285 4.434192 11.372063 4.565785 27 C 4.310886 4.309625 5.216639 11.585029 4.639617 28 C 5.374820 4.839114 6.565106 12.913732 5.453279 29 C 6.067251 5.297946 7.223640 13.977469 6.132254 30 C 5.829157 5.250730 6.683878 13.809332 6.075875 31 C 4.846876 4.747701 5.348165 12.568939 5.340550 32 H 2.099626 2.152036 6.400920 9.769769 1.080737 33 H 3.229959 2.150793 6.133800 12.303014 3.150014 34 H 3.214705 4.975883 1.978538 8.181325 4.337538 35 H 5.108552 6.101402 3.321216 10.943636 6.142865 36 H 6.974037 8.972885 3.350899 7.706302 8.280156 37 H 6.979196 9.173101 4.068961 5.637104 8.202565 38 H 8.164647 10.402175 5.836393 3.487595 9.234573 39 H 6.665164 8.738530 4.893295 3.488201 7.544609 40 H 5.159720 7.246102 2.520733 5.647899 6.256266 41 H 4.110452 4.391623 4.985142 10.808857 4.448988 42 H 7.003759 6.004654 8.298733 14.987758 6.940093 43 H 6.625937 5.928614 7.431462 14.701753 6.849215 44 H 3.264236 3.971108 4.035025 10.905865 4.128824 45 H 2.521488 4.196608 2.733604 9.136764 3.756164 46 H 5.583321 6.871480 2.968440 9.613124 6.584647 47 H 6.623797 7.853586 3.464601 10.531468 7.699784 48 H 6.029631 6.830788 4.169476 11.308899 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216299 4.762581 4.810639 3.914175 4.677915 18 C 6.680898 4.355690 4.268616 3.669748 4.344312 19 C 10.414653 8.933233 8.936900 8.922545 9.254951 20 C 7.408180 5.334075 5.287155 4.936562 5.475499 21 C 8.397301 6.367009 6.524187 6.143352 6.765277 22 C 9.284201 7.446884 7.594049 7.342828 7.879626 23 C 9.285342 7.636652 7.628381 7.536965 7.918438 24 C 8.402676 6.804451 6.607815 6.599996 6.859494 25 C 7.418234 5.607322 5.350832 5.237085 5.548842 26 C 3.205116 2.506567 1.523982 2.531170 3.006493 27 C 3.592860 3.568772 2.536965 3.623759 3.675423 28 C 4.221183 4.698788 3.806975 4.768891 4.683818 29 C 4.521310 5.054416 4.348111 5.121329 5.137440 30 C 4.214169 4.367914 3.843129 4.414492 4.679886 31 C 3.558516 3.090518 2.553830 3.112256 3.643529 32 H 3.132467 4.460881 5.181550 6.618732 7.568323 33 H 1.081515 2.856864 3.537732 4.810495 5.840020 34 H 4.348831 2.645261 1.931025 2.509669 3.071935 35 H 4.876911 2.762400 2.165313 1.092981 2.159902 36 H 8.138807 5.719150 5.868597 4.950109 5.679087 37 H 8.632676 6.514227 6.807182 6.304173 7.042546 38 H 10.123096 8.306573 8.554144 8.274261 8.860706 39 H 8.657615 7.268956 6.956999 7.080260 7.202181 40 H 6.864906 5.126881 4.638927 4.612771 4.771694 41 H 3.906268 3.820707 2.739666 3.875077 3.819063 42 H 5.344951 6.099435 5.431046 6.173120 6.106523 43 H 4.867291 5.044427 4.688195 5.085135 5.397079 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188991 46 H 6.001377 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788080 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765106 2.455004 2.421152 25 C 4.155708 3.758877 2.487237 3.722142 1.400446 26 C 3.861022 6.236332 5.758811 10.319616 6.777510 27 C 4.886750 7.252603 6.585457 10.596479 7.417820 28 C 6.136800 8.537812 7.935504 11.943769 8.799177 29 C 6.574815 8.974338 8.560635 12.967990 9.573815 30 C 5.854491 8.179340 7.946962 12.750325 9.092492 31 C 4.506586 6.813975 6.585662 11.490551 7.752108 32 H 6.802744 8.040517 7.144885 9.018508 7.253453 33 H 5.688130 7.593714 7.199277 11.311380 8.078084 34 H 2.489414 4.245082 3.229229 7.127258 3.829902 35 H 2.120821 4.259099 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818109 2.734900 2.724663 4.588571 2.160816 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636446 2.673580 3.405810 40 H 3.776281 4.027396 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337318 9.863995 6.984303 42 H 7.639954 10.041082 9.638747 13.993078 10.647231 43 H 6.488289 8.720013 8.631024 13.624687 9.850627 44 H 3.342992 5.069750 4.941465 9.816822 6.063077 45 H 2.571649 3.923349 3.505801 8.053026 4.429468 46 H 2.756881 4.791190 4.174124 8.553944 5.068640 47 H 2.695085 4.494728 4.395863 9.426970 5.581254 48 H 3.437677 5.711743 5.399182 10.229349 6.521015 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086657 9.048543 7.955410 6.740450 27 C 8.739146 9.657215 9.422711 8.216049 7.123668 28 C 10.121055 11.043104 10.790942 9.565939 8.494030 29 C 10.854826 11.875950 11.752523 10.585826 9.433784 30 C 10.305451 11.423959 11.461825 10.391279 9.153599 31 C 8.942488 10.082144 10.175674 9.154082 7.887107 32 H 8.053465 8.508946 8.218396 7.430794 6.913919 33 H 9.089911 10.064512 10.129250 9.234709 8.168126 34 H 5.155130 6.041668 5.872947 4.756759 3.573863 35 H 6.798193 8.069739 8.394606 7.545759 6.169694 36 H 2.924853 4.245391 5.261181 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326877 9.130280 8.762104 7.500366 6.509237 42 H 11.934128 12.945654 12.796110 11.610042 10.478226 43 H 11.013409 12.183971 12.307543 11.286129 10.016433 44 H 7.009662 8.170426 8.489808 7.732926 6.498078 45 H 5.364784 6.456113 6.741632 6.029174 4.846683 46 H 6.425432 7.411106 7.280411 6.125339 4.893939 47 H 6.780607 7.934273 8.075974 7.110805 5.798546 48 H 7.825700 8.926550 8.915971 7.805403 6.523571 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463550 6.245176 7.015534 7.070505 33 H 3.044797 3.539014 3.907041 3.884090 3.429564 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065968 36 H 7.287386 8.326591 9.605355 10.008501 9.167029 37 H 8.326589 9.166270 10.530233 11.147913 10.474820 38 H 10.060586 10.676156 12.062277 12.863727 12.365124 39 H 8.192029 8.270442 9.572205 10.686522 10.632256 40 H 5.930971 6.198383 7.549217 8.540914 8.353810 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990459 4.917544 4.969183 4.034988 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347474 3.694251 4.800369 5.516670 5.290033 47 H 4.007626 4.731025 5.656757 5.990227 5.435540 48 H 2.667862 3.178203 3.938772 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376458 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966291 4.925179 0.000000 35 H 2.796648 7.125228 4.720378 3.515221 0.000000 36 H 7.805759 8.861685 8.518170 5.285766 5.201912 37 H 9.093295 8.518452 9.254999 5.684158 6.805442 38 H 11.009702 9.277481 10.904810 7.065708 8.938836 39 H 9.467719 7.466161 9.520608 5.037322 8.088524 40 H 7.143604 6.519832 7.581204 2.783106 5.628327 41 H 3.371841 5.124928 4.127973 3.185735 4.516324 42 H 3.388286 7.773948 4.646103 6.937072 6.028472 43 H 2.134547 7.863779 3.942472 6.556776 4.534102 44 H 2.799663 5.165072 2.694385 3.631110 2.580060 45 H 4.099122 4.604427 3.798658 2.526052 3.094571 46 H 4.288517 7.319739 6.177156 2.624154 3.062930 47 H 4.442091 8.545833 6.759369 3.894077 2.514814 48 H 3.111743 7.776601 5.647112 3.725566 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753676 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866678 10.172204 7.450033 5.536427 42 H 11.070712 12.230998 13.937772 11.671734 9.566031 43 H 9.655811 11.097071 13.091917 11.581363 9.260952 44 H 5.955790 7.009134 8.973032 8.261332 6.070383 45 H 4.829089 5.474605 7.277565 6.600933 4.538229 46 H 5.804379 6.861050 8.438319 6.353484 4.009324 47 H 5.388489 6.968890 8.867559 7.527584 5.133092 48 H 6.710693 8.105472 9.918255 8.070925 5.680747 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966493 4.506682 0.000000 45 H 4.552397 7.169194 6.066693 1.778073 0.000000 46 H 3.522738 6.479683 6.126828 4.755437 4.377614 47 H 4.896007 6.910717 6.020190 4.915415 4.848549 48 H 3.518282 5.183662 4.622088 4.442297 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932138575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000005 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 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2415 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2588 2498. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000038 -0.000002980 -0.000001277 2 9 -0.000000997 -0.000001299 -0.000000221 3 9 0.000000980 0.000002902 0.000000933 4 8 0.000000392 0.000000802 0.000000281 5 7 -0.000001895 0.000000527 0.000000834 6 7 -0.000002104 0.000001461 0.000001198 7 7 -0.000002883 0.000002075 0.000001623 8 7 0.000000623 -0.000000841 -0.000000408 9 7 0.000001296 0.000001218 0.000000157 10 6 -0.000002657 0.000002264 0.000001663 11 6 -0.000002559 0.000001464 0.000001414 12 6 -0.000001396 -0.000000282 0.000000236 13 6 -0.000000088 -0.000000066 0.000000104 14 6 0.000000581 -0.000001099 -0.000000630 15 6 0.000001848 -0.000000850 -0.000000850 16 6 0.000000481 -0.000001587 -0.000000686 17 6 0.000000196 -0.000002624 -0.000001127 18 6 0.000000505 -0.000001540 -0.000000894 19 6 0.000001077 0.000000821 -0.000000038 20 6 0.000000618 -0.000000899 -0.000000561 21 6 0.000000187 -0.000001433 -0.000000677 22 6 0.000000421 -0.000000911 -0.000000482 23 6 0.000001007 0.000000174 -0.000000155 24 6 0.000001362 0.000000750 -0.000000053 25 6 0.000001195 0.000000174 -0.000000282 26 6 -0.000000070 0.000000366 0.000000166 27 6 0.000000580 0.000001456 0.000000398 28 6 0.000000554 0.000001866 0.000000570 29 6 0.000000080 0.000001183 0.000000476 30 6 -0.000000388 0.000000113 0.000000123 31 6 -0.000000551 -0.000000254 -0.000000032 32 1 -0.000002808 0.000002930 0.000001990 33 1 -0.000002603 0.000000840 0.000001041 34 1 0.000000486 0.000000591 0.000000058 35 1 0.000000115 -0.000001730 -0.000000785 36 1 0.000000027 -0.000003319 -0.000001358 37 1 -0.000000290 -0.000002281 -0.000000873 38 1 0.000000040 -0.000001309 -0.000000549 39 1 0.000001834 0.000001577 0.000000134 40 1 0.000001518 0.000000573 -0.000000184 41 1 0.000000854 0.000002029 0.000000604 42 1 0.000000123 0.000001498 0.000000608 43 1 -0.000000808 -0.000000463 0.000000054 44 1 -0.000001893 -0.000000886 0.000000130 45 1 -0.000001472 -0.000000571 0.000000168 46 1 0.000002277 -0.000000194 -0.000000715 47 1 0.000002287 -0.000001630 -0.000001314 48 1 0.000001956 -0.000000606 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 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 0.000000136 RMS 0.000000037 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 107 189 DE= 1.77D-11 DEPred=-5.58D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00231 0.00248 0.00427 0.00678 0.00712 Eigenvalues --- 0.00749 0.01036 0.01185 0.01600 0.01633 Eigenvalues --- 0.01759 0.01837 0.01972 0.02092 0.02118 Eigenvalues --- 0.02151 0.02155 0.02182 0.02189 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02241 0.02254 Eigenvalues --- 0.02271 0.02277 0.02301 0.02424 0.02465 Eigenvalues --- 0.02504 0.03045 0.03736 0.03845 0.04514 Eigenvalues --- 0.04770 0.05004 0.05218 0.05428 0.05574 Eigenvalues --- 0.05669 0.05930 0.06587 0.07140 0.07292 Eigenvalues --- 0.07668 0.08292 0.08867 0.09413 0.12821 Eigenvalues --- 0.14371 0.14845 0.15541 0.15943 0.15980 Eigenvalues --- 0.15988 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16041 0.16235 0.17408 0.17849 Eigenvalues --- 0.19105 0.20130 0.21897 0.21986 0.22258 Eigenvalues --- 0.22906 0.22973 0.23111 0.23665 0.23930 Eigenvalues --- 0.24377 0.24557 0.24709 0.24905 0.25024 Eigenvalues --- 0.25102 0.25384 0.25629 0.25836 0.27625 Eigenvalues --- 0.27842 0.29405 0.30384 0.30983 0.31300 Eigenvalues --- 0.33465 0.33978 0.34316 0.34575 0.34608 Eigenvalues --- 0.34691 0.34813 0.35006 0.35387 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35587 0.35625 Eigenvalues --- 0.35854 0.35980 0.36165 0.36589 0.37475 Eigenvalues --- 0.38956 0.40045 0.40490 0.42561 0.42733 Eigenvalues --- 0.43674 0.43698 0.45697 0.45875 0.45990 Eigenvalues --- 0.46981 0.47022 0.47311 0.47559 0.48083 Eigenvalues --- 0.48600 0.49946 0.50206 0.51715 0.52616 Eigenvalues --- 0.52962 0.53733 0.54465 0.56398 0.60139 Eigenvalues --- 0.64615 0.68027 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.63552523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30870356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 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 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 -0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23694 -0.00000 0.00000 -0.00001 -0.00001 1.23693 D6 -0.88287 -0.00000 0.00000 -0.00001 -0.00001 -0.88288 D7 -2.98106 0.00000 0.00000 -0.00000 -0.00000 -2.98106 D8 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 -0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D12 -3.07921 0.00000 0.00000 -0.00000 -0.00000 -3.07921 D13 0.07110 -0.00000 0.00000 -0.00000 -0.00000 0.07109 D14 -1.57202 0.00000 0.00000 0.00000 0.00000 -1.57201 D15 2.57298 0.00000 0.00000 0.00000 0.00000 2.57299 D16 0.52034 0.00000 0.00000 0.00000 0.00000 0.52035 D17 1.49285 0.00000 0.00000 0.00001 0.00001 1.49286 D18 -0.64534 0.00000 0.00000 0.00001 0.00001 -0.64533 D19 -2.69798 0.00000 0.00000 0.00001 0.00001 -2.69797 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D24 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12764 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 0.00000 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-0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.778088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947434 6.664906 2 9 0 -2.011499 10.803154 2.889747 3 9 0 2.350419 9.529455 -0.057399 4 8 0 1.107019 8.410667 4.442209 5 7 0 1.134185 11.170684 5.057507 6 7 0 2.182735 10.901396 5.860907 7 7 0 2.701761 12.555588 4.412713 8 7 0 -0.483066 7.355958 6.490670 9 7 0 3.712699 4.225033 12.039379 10 6 0 3.095508 11.756005 5.439311 11 6 0 1.462232 12.152977 4.199074 12 6 0 -0.086739 10.392938 5.137925 13 6 0 -0.044994 9.172807 4.182696 14 6 0 -1.330250 8.307960 4.366114 15 6 0 -1.303593 7.079382 3.446953 16 6 0 -1.463256 7.860834 5.798742 17 6 0 -2.194716 7.255907 8.035807 18 6 0 -0.876007 7.013139 7.769664 19 6 0 2.938090 4.698319 11.320508 20 6 0 0.107472 6.424450 8.696818 21 6 0 -0.143008 6.372004 10.074294 22 6 0 0.779591 5.803819 10.938403 23 6 0 1.975773 5.285789 10.427677 24 6 0 2.242424 5.340283 9.055343 25 6 0 1.310191 5.907556 8.199286 26 6 0 0.061077 9.664470 2.744107 27 6 0 1.175284 9.353168 1.965810 28 6 0 1.265830 9.842491 0.671810 29 6 0 0.286634 10.641022 0.103426 30 6 0 -0.829850 10.957628 0.870890 31 6 0 -0.920228 10.467512 2.162856 32 1 0 4.075935 11.808768 5.890944 33 1 0 0.774577 12.537131 3.457972 34 1 0 0.973774 7.975254 5.303782 35 1 0 -2.195503 8.928256 4.118770 36 1 0 -2.751235 7.051384 8.938356 37 1 0 -1.057115 6.792537 10.479336 38 1 0 0.584375 5.766350 12.004035 39 1 0 3.171428 4.937549 8.667896 40 1 0 1.505842 5.947255 7.134024 41 1 0 1.965596 8.736353 2.373606 42 1 0 0.399997 11.002651 -0.911411 43 1 0 -1.629123 11.578447 0.483694 44 1 0 -0.935003 11.038169 4.903703 45 1 0 -0.171292 10.052908 6.171596 46 1 0 -0.415665 6.478943 3.655537 47 1 0 -2.191461 6.465203 3.611184 48 1 0 -1.283136 7.386023 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828297 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660536 4.226026 4.800438 0.000000 5 N 5.455325 3.837915 5.507733 2.827901 0.000000 6 N 5.987622 5.140919 6.077556 3.061634 1.348119 7 N 7.641843 5.254072 5.409513 4.441221 2.188838 8 N 2.555509 5.214012 7.458548 2.799460 4.384244 9 N 9.343828 12.639379 13.278733 9.056826 10.180243 10 C 7.260418 5.787031 5.977166 4.017410 2.082106 11 C 6.584088 3.950084 5.078317 3.766985 1.345147 12 C 4.072522 2.987857 5.803166 2.416294 1.449831 13 C 4.022198 2.863022 4.882992 1.405468 2.479369 14 C 2.842626 2.978214 5.882759 2.440619 3.840138 15 C 3.723252 3.831199 5.624512 2.928123 5.027464 16 C 1.734123 4.173737 7.184901 2.957839 4.272147 17 C 1.716959 6.252877 9.556530 5.014866 5.939472 18 C 2.539534 6.282289 8.832021 4.117941 5.355544 19 C 8.188716 11.525849 12.375056 8.027786 9.185356 20 C 3.984517 7.575300 9.555531 4.800609 6.068398 21 C 4.696665 8.645465 10.901279 6.118749 7.058803 22 C 6.071686 9.877470 11.715611 7.007382 7.969562 23 C 6.755367 10.156774 11.317504 6.807748 8.011179 24 C 6.293536 9.271106 10.030100 5.656625 7.155730 25 C 4.977568 7.949322 9.075961 4.519123 6.132069 26 C 5.240834 2.369259 3.620463 2.355752 2.961767 27 C 6.417442 3.621010 2.346358 2.650570 3.586593 28 C 7.575753 4.072224 1.343901 4.036242 4.584296 29 C 7.801859 3.615424 2.349607 4.946974 5.053890 30 C 6.868953 2.344342 3.607701 4.795080 4.629318 31 C 5.549094 1.353477 4.062833 3.679102 3.618572 32 H 8.065761 6.861144 6.599657 4.739239 3.123406 33 H 6.731994 3.330432 4.887456 4.255226 2.134246 34 H 4.165594 4.768275 5.749170 0.974498 3.208918 35 H 2.834427 2.249355 6.202196 3.358447 4.122685 36 H 2.452826 7.156023 10.634441 6.078579 6.864846 37 H 4.417729 8.637000 11.407226 6.614282 7.305217 38 H 6.771101 10.732112 12.757668 8.027876 8.818355 39 H 7.120636 9.729085 9.893960 5.846432 7.485804 40 H 4.918533 7.346111 8.078492 3.670603 5.633317 41 H 6.582507 4.511691 2.585901 2.263260 3.717598 42 H 8.834316 4.505986 2.589167 5.989950 6.016248 43 H 7.291848 2.556634 4.508647 5.761175 5.359281 44 H 4.094817 2.295669 6.138628 3.359554 2.079124 45 H 3.531345 3.836635 6.740431 2.705885 2.048143 46 H 4.207379 4.672465 5.544614 2.582436 5.136146 47 H 3.481035 4.401213 6.593695 3.918597 5.940818 48 H 4.619218 3.528222 4.881583 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480316 6.441830 0.000000 9 N 9.224323 11.339584 7.628585 0.000000 10 C 1.319565 1.359512 5.768185 10.032814 0.000000 11 C 2.201651 1.320671 5.661006 11.374853 2.088868 12 C 2.435518 3.602599 3.348170 10.005441 3.474979 13 C 3.281340 4.363574 2.969780 10.016396 4.256142 14 C 4.615343 5.856760 2.477452 10.048911 5.712102 15 C 5.708717 6.853056 3.164486 10.350859 6.722528 16 C 4.747856 6.427220 1.301705 8.885668 6.006986 17 C 6.097693 8.073965 2.308074 7.753215 7.414792 18 C 5.302622 7.401911 1.381215 6.860045 6.610465 19 C 8.297950 10.464710 6.488042 1.157927 9.188263 20 C 5.691411 7.916738 2.466481 5.385890 6.925690 21 C 6.608865 8.853412 3.731778 4.830892 7.807593 22 C 7.330421 9.584662 4.877065 3.508253 8.428048 23 C 7.241082 9.463447 5.082471 2.596092 8.246290 24 C 6.413577 8.592184 4.250739 3.508556 7.413833 25 C 5.582812 7.776305 2.869321 4.832105 6.708887 26 C 3.968106 4.256292 4.434191 11.372066 4.565788 27 C 4.310887 4.309636 5.216640 11.585035 4.639623 28 C 5.374823 4.839128 6.565106 12.913738 5.453286 29 C 6.067254 5.297958 7.223639 13.977474 6.132261 30 C 5.829159 5.250739 6.683877 13.809335 6.075879 31 C 4.846877 4.747707 5.348164 12.568940 5.340553 32 H 2.099626 2.152036 6.400912 9.769761 1.080737 33 H 3.229959 2.150793 6.133798 12.303011 3.150013 34 H 3.214698 4.975882 1.978538 8.181328 4.337534 35 H 5.108551 6.101404 3.321215 10.943637 6.142865 36 H 6.974049 8.972897 3.350899 7.706299 8.280168 37 H 6.979201 9.173103 4.068960 5.637104 8.202569 38 H 8.164649 10.402175 5.836393 3.487595 9.234574 39 H 6.665147 8.738518 4.893296 3.488201 7.544592 40 H 5.159702 7.246090 2.520734 5.647900 6.256250 41 H 4.110453 4.391634 4.985143 10.808864 4.448994 42 H 7.003763 6.004667 8.298733 14.987763 6.940100 43 H 6.625939 5.928621 7.431461 14.701755 6.849219 44 H 3.264237 3.971107 4.035020 10.905862 4.128824 45 H 2.521489 4.196607 2.733597 9.136761 3.756164 46 H 5.583318 6.871483 2.968446 9.613132 6.584647 47 H 6.623795 7.853589 3.464606 10.531474 7.699784 48 H 6.029629 6.830793 4.169480 11.308905 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550137 0.000000 14 C 4.754999 2.547381 1.559964 0.000000 15 C 5.827249 3.914048 2.551042 1.534591 0.000000 16 C 5.435063 2.956861 2.518799 1.506664 2.483359 17 C 7.216306 4.762588 4.810642 3.914175 4.677911 18 C 6.680899 4.355690 4.268617 3.669748 4.344313 19 C 10.414649 8.933230 8.936901 8.922546 9.254956 20 C 7.408177 5.334072 5.287155 4.936562 5.475502 21 C 8.397300 6.367009 6.524188 6.143353 6.765278 22 C 9.284199 7.446884 7.594050 7.342828 7.879629 23 C 9.285338 7.636649 7.628382 7.536966 7.918443 24 C 8.402669 6.804446 6.607815 6.599998 6.859500 25 C 7.418227 5.607316 5.350831 5.237086 5.548848 26 C 3.205125 2.506567 1.523982 2.531170 3.006492 27 C 3.592873 3.568773 2.536965 3.623758 3.675420 28 C 4.221198 4.698790 3.806975 4.768889 4.683815 29 C 4.521323 5.054417 4.348111 5.121328 5.137437 30 C 4.214178 4.367914 3.843129 4.414491 4.679884 31 C 3.558523 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460882 5.181550 6.618731 7.568322 33 H 1.081515 2.856864 3.537739 4.810500 5.840028 34 H 4.348832 2.645258 1.931025 2.509670 3.071938 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138817 5.719161 5.868601 4.950109 5.679081 37 H 8.632677 6.514229 6.807184 6.304172 7.042546 38 H 10.123096 8.306575 8.554146 8.274262 8.860708 39 H 8.657606 7.268949 6.956998 7.080262 7.202189 40 H 6.864897 5.126872 4.638924 4.612773 4.771701 41 H 3.906280 3.820708 2.739667 3.875076 3.819061 42 H 5.344964 6.099437 5.431047 6.173118 6.106520 43 H 4.867299 5.044427 4.688195 5.085135 5.397078 44 H 2.736062 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091441 2.178589 2.765464 4.188990 46 H 6.001382 4.198216 2.769873 2.164876 1.091994 47 H 6.785709 4.710403 3.502152 2.169644 1.092016 48 H 5.788086 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774170 2.455046 2.421080 23 C 6.315443 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758876 2.487237 3.722142 1.400446 26 C 3.861022 6.236335 5.758811 10.319618 6.777510 27 C 4.886750 7.252604 6.585458 10.596484 7.417821 28 C 6.136800 8.537813 7.935505 11.943774 8.799179 29 C 6.574814 8.974339 8.560635 12.967994 9.573816 30 C 5.854491 8.179342 7.946962 12.750327 9.092492 31 C 4.506586 6.813977 6.585662 11.490553 7.752108 32 H 6.802744 8.040525 7.144884 9.018500 7.253448 33 H 5.688133 7.593721 7.199278 11.311376 8.078082 34 H 2.489416 4.245085 3.229230 7.127260 3.829904 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209928 6.601513 2.936596 37 H 4.818108 2.734901 2.724663 4.588571 2.160816 38 H 6.861874 5.068428 4.649419 2.673550 3.405616 39 H 6.185300 5.879611 4.636446 2.673580 3.405810 40 H 3.776281 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180560 6.337320 9.864001 6.984306 42 H 7.639953 10.041082 9.638748 13.993083 10.647232 43 H 6.488289 8.720014 8.631024 13.624688 9.850626 44 H 3.342994 5.069759 4.941465 9.816819 6.063075 45 H 2.571649 3.923358 3.505801 8.053023 4.429465 46 H 2.756881 4.791186 4.174125 8.553951 5.068644 47 H 2.695084 4.494721 4.395863 9.426975 5.581257 48 H 3.437676 5.711739 5.399183 10.229355 6.521017 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086659 9.048545 7.955411 6.740450 27 C 8.739150 9.657219 9.422715 8.216052 7.123669 28 C 10.121058 11.043108 10.790946 9.565942 8.494032 29 C 10.854828 11.875953 11.752526 10.585828 9.433785 30 C 10.305451 11.423960 11.461826 10.391280 9.153599 31 C 8.942489 10.082145 10.175674 9.154082 7.887107 32 H 8.053464 8.508944 8.218387 7.430780 6.913905 33 H 9.089910 10.064510 10.129246 9.234704 8.168121 34 H 5.155132 6.041671 5.872949 4.756759 3.573862 35 H 6.798192 8.069739 8.394607 7.545760 6.169694 36 H 2.924852 4.245390 5.261180 5.279979 4.283661 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326881 9.130286 8.762109 7.500369 6.509239 42 H 11.934130 12.945657 12.796113 11.610044 10.478227 43 H 11.013409 12.183971 12.307543 11.286129 10.016432 44 H 7.009662 8.170425 8.489805 7.732921 6.498073 45 H 5.364783 6.456112 6.741628 6.029167 4.846675 46 H 6.425435 7.411111 7.280417 6.125348 4.893947 47 H 6.780607 7.934275 8.075979 7.110812 5.798553 48 H 7.825702 8.926553 8.915976 7.805410 6.523577 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533505 5.463555 6.245183 7.015540 7.070509 33 H 3.044810 3.539031 3.907060 3.884108 3.429578 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065966 36 H 7.287389 8.326594 9.605357 10.008503 9.167032 37 H 8.326591 9.166273 10.530236 11.147915 10.474820 38 H 10.060589 10.676161 12.062282 12.863731 12.365125 39 H 8.192030 8.270444 9.572208 10.686524 10.632257 40 H 5.930970 6.198383 7.549218 8.540914 8.353810 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990459 4.917544 4.969184 4.034988 45 H 3.457247 4.471190 5.688343 6.113776 5.417536 46 H 3.347472 3.694248 4.800366 5.516667 5.290031 47 H 4.007625 4.731022 5.656753 5.990224 5.435538 48 H 2.667861 3.178200 3.938768 4.281104 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972038 4.165192 0.000000 34 H 4.434412 4.966286 4.925182 0.000000 35 H 2.796647 7.125228 4.720382 3.515221 0.000000 36 H 7.805762 8.861697 8.518180 5.285769 5.201913 37 H 9.093295 8.518457 9.254999 5.684161 6.805441 38 H 11.009704 9.277483 10.904809 7.065712 8.938836 39 H 9.467719 7.466141 9.520602 5.037321 8.088526 40 H 7.143602 6.519813 7.581199 2.783103 5.628328 41 H 3.371841 5.124932 4.127988 3.185736 4.516323 42 H 3.388286 7.773955 4.646121 6.937073 6.028470 43 H 2.134547 7.863783 3.942483 6.556776 4.534101 44 H 2.799663 5.165072 2.694382 3.631107 2.580060 45 H 4.099121 4.604427 3.798656 2.526049 3.094570 46 H 4.288516 7.319737 6.177164 2.624157 3.062930 47 H 4.442090 8.545832 6.759376 3.894080 2.514814 48 H 3.111742 7.776600 5.647122 3.725569 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959721 2.479203 0.000000 41 H 8.257334 8.866683 10.172210 7.450036 5.536427 42 H 11.070713 12.231000 13.937776 11.671736 9.566031 43 H 9.655814 11.097071 13.091917 11.581363 9.260951 44 H 5.955802 7.009136 8.973032 8.261326 6.070376 45 H 4.829101 5.474607 7.277566 6.600924 4.538219 46 H 5.804373 6.861051 8.438323 6.353494 4.009333 47 H 5.388480 6.968888 8.867560 7.527593 5.133101 48 H 6.710688 8.105471 9.918258 8.070933 5.680754 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966493 4.506682 0.000000 45 H 4.552399 7.169196 6.066693 1.778073 0.000000 46 H 3.522734 6.479680 6.126827 4.755436 4.377613 47 H 4.896004 6.910713 6.020189 4.915415 4.848548 48 H 3.518279 5.183658 4.622087 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927745547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000005 -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 3.55D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3148 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1361 256. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000160 -0.000002913 -0.000001205 2 9 -0.000000993 -0.000001345 -0.000000313 3 9 0.000001089 0.000002902 0.000000893 4 8 0.000000455 0.000000913 0.000000234 5 7 -0.000002099 0.000000882 0.000000898 6 7 -0.000002077 0.000001432 0.000001144 7 7 -0.000002925 0.000002224 0.000001720 8 7 0.000000604 -0.000001026 -0.000000679 9 7 0.000001294 0.000001249 0.000000114 10 6 -0.000002593 0.000002219 0.000001706 11 6 -0.000002502 0.000000988 0.000001076 12 6 -0.000001385 -0.000000269 0.000000318 13 6 -0.000000091 0.000000025 -0.000000048 14 6 0.000000490 -0.000001112 -0.000000592 15 6 0.000001866 -0.000000901 -0.000000896 16 6 0.000000344 -0.000001477 -0.000000800 17 6 0.000000143 -0.000002620 -0.000001139 18 6 0.000000415 -0.000001490 -0.000000666 19 6 0.000001209 0.000000733 0.000000129 20 6 0.000000610 -0.000000956 -0.000000522 21 6 0.000000203 -0.000001426 -0.000000644 22 6 0.000000310 -0.000000864 -0.000000443 23 6 0.000000914 0.000000219 -0.000000247 24 6 0.000001404 0.000000703 -0.000000170 25 6 0.000001208 0.000000148 -0.000000276 26 6 0.000000017 0.000000429 0.000000197 27 6 0.000000442 0.000001508 0.000000524 28 6 0.000000528 0.000001833 0.000000642 29 6 0.000000059 0.000001195 0.000000470 30 6 -0.000000489 0.000000091 0.000000181 31 6 -0.000000403 -0.000000271 0.000000073 32 1 -0.000002812 0.000002956 0.000002021 33 1 -0.000002584 0.000000787 0.000001079 34 1 0.000000521 0.000000523 0.000000108 35 1 0.000000122 -0.000001774 -0.000000732 36 1 0.000000042 -0.000003273 -0.000001368 37 1 -0.000000262 -0.000002262 -0.000000859 38 1 0.000000050 -0.000001273 -0.000000539 39 1 0.000001838 0.000001561 0.000000131 40 1 0.000001534 0.000000568 -0.000000204 41 1 0.000000875 0.000002033 0.000000589 42 1 0.000000125 0.000001519 0.000000571 43 1 -0.000000811 -0.000000461 0.000000025 44 1 -0.000001825 -0.000000912 0.000000150 45 1 -0.000001501 -0.000000571 0.000000185 46 1 0.000002245 -0.000000201 -0.000000726 47 1 0.000002293 -0.000001627 -0.000001318 48 1 0.000001946 -0.000000618 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 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 0.000000258 RMS 0.000000055 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 107 190 DE= -3.14D-11 DEPred=-4.78D-12 R= 6.57D+00 Trust test= 6.57D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00200 0.00239 0.00432 0.00662 0.00723 Eigenvalues --- 0.00743 0.01038 0.01191 0.01566 0.01633 Eigenvalues --- 0.01777 0.01838 0.01972 0.02096 0.02121 Eigenvalues --- 0.02151 0.02156 0.02185 0.02190 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02243 0.02255 Eigenvalues --- 0.02271 0.02277 0.02305 0.02425 0.02453 Eigenvalues --- 0.02503 0.03026 0.03769 0.03843 0.04515 Eigenvalues --- 0.04843 0.04993 0.05230 0.05478 0.05578 Eigenvalues --- 0.05672 0.05902 0.06585 0.07191 0.07291 Eigenvalues --- 0.07687 0.08345 0.08868 0.09435 0.12855 Eigenvalues --- 0.14362 0.14892 0.15544 0.15947 0.15980 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16041 0.16234 0.17560 0.17851 Eigenvalues --- 0.19131 0.20129 0.21874 0.22000 0.22219 Eigenvalues --- 0.22911 0.22976 0.23211 0.23601 0.23937 Eigenvalues --- 0.24405 0.24560 0.24710 0.24903 0.25040 Eigenvalues --- 0.25101 0.25427 0.25643 0.25862 0.27638 Eigenvalues --- 0.27878 0.29397 0.30394 0.31021 0.31331 Eigenvalues --- 0.33471 0.33978 0.34327 0.34575 0.34610 Eigenvalues --- 0.34692 0.34843 0.35005 0.35388 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35588 0.35625 Eigenvalues --- 0.35854 0.35980 0.36166 0.36596 0.37454 Eigenvalues --- 0.38973 0.40025 0.40554 0.42559 0.42731 Eigenvalues --- 0.43696 0.43762 0.45696 0.45875 0.45983 Eigenvalues --- 0.46993 0.47057 0.47310 0.47557 0.48083 Eigenvalues --- 0.48624 0.49947 0.50240 0.51739 0.52619 Eigenvalues --- 0.52955 0.53733 0.54494 0.56398 0.60148 Eigenvalues --- 0.64619 0.68034 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.32833015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00358421D-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 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 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 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.623738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947481 6.664923 2 9 0 -2.011505 10.803140 2.889736 3 9 0 2.350439 9.529467 -0.057384 4 8 0 1.107021 8.410673 4.442217 5 7 0 1.134169 11.170693 5.057505 6 7 0 2.182719 10.901417 5.860910 7 7 0 2.701742 12.555597 4.412703 8 7 0 -0.483070 7.355943 6.490666 9 7 0 3.712702 4.225009 12.039362 10 6 0 3.095490 11.756024 5.439309 11 6 0 1.462215 12.152977 4.199062 12 6 0 -0.086749 10.392939 5.137924 13 6 0 -0.044996 9.172807 4.182697 14 6 0 -1.330249 8.307953 4.366114 15 6 0 -1.303582 7.079372 3.446958 16 6 0 -1.463255 7.860835 5.798744 17 6 0 -2.194706 7.255949 8.035823 18 6 0 -0.876005 7.013146 7.769668 19 6 0 2.938089 4.698298 11.320497 20 6 0 0.107471 6.424446 8.696817 21 6 0 -0.143000 6.372008 10.074295 22 6 0 0.779598 5.803817 10.938401 23 6 0 1.975771 5.285772 10.427669 24 6 0 2.242413 5.340256 9.055332 25 6 0 1.310181 5.907536 8.199279 26 6 0 0.061079 9.664467 2.744108 27 6 0 1.175292 9.353171 1.965817 28 6 0 1.265843 9.842496 0.671818 29 6 0 0.286647 10.641022 0.103430 30 6 0 -0.829844 10.957621 0.870887 31 6 0 -0.920227 10.467504 2.162852 32 1 0 4.075914 11.808796 5.890945 33 1 0 0.774561 12.537122 3.457955 34 1 0 0.973770 7.975251 5.303785 35 1 0 -2.195504 8.928245 4.118765 36 1 0 -2.751220 7.051450 8.938380 37 1 0 -1.057100 6.792552 10.479342 38 1 0 0.584389 5.766355 12.004035 39 1 0 3.171411 4.937510 8.667881 40 1 0 1.505826 5.947229 7.134017 41 1 0 1.965606 8.736361 2.373618 42 1 0 0.400014 11.002653 -0.911406 43 1 0 -1.629118 11.578436 0.483687 44 1 0 -0.935018 11.038164 4.903701 45 1 0 -0.171301 10.052910 6.171595 46 1 0 -0.415653 6.478938 3.655548 47 1 0 -2.191449 6.465190 3.611189 48 1 0 -1.283123 7.386008 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828279 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660527 4.226026 4.800437 0.000000 5 N 5.455287 3.837914 5.507724 2.827902 0.000000 6 N 5.987586 5.140919 6.077548 3.061637 1.348120 7 N 7.641805 5.254068 5.409487 4.441216 2.188838 8 N 2.555509 5.214017 7.458548 2.799462 4.384260 9 N 9.343830 12.639383 13.278716 9.056819 10.180259 10 C 7.260381 5.787029 5.977148 4.017409 2.082106 11 C 6.584050 3.950079 5.078295 3.766979 1.345147 12 C 4.072486 2.987858 5.803163 2.416294 1.449831 13 C 4.022182 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882762 2.440620 3.840138 15 C 3.723274 3.831200 5.624522 2.928124 5.027464 16 C 1.734123 4.173735 7.184903 2.957838 4.272143 17 C 1.716959 6.252866 9.556528 5.014857 5.939445 18 C 2.539534 6.282288 8.832019 4.117937 5.355541 19 C 8.188717 11.525853 12.375043 8.027781 9.185373 20 C 3.984518 7.575303 9.555527 4.800607 6.068407 21 C 4.696665 8.645469 10.901271 6.118743 7.058804 22 C 6.071687 9.877474 11.715601 7.007376 7.969568 23 C 6.755368 10.156779 11.317494 6.807744 8.011196 24 C 6.293537 9.271111 10.030093 5.656626 7.155755 25 C 4.977569 7.949326 9.075958 4.519125 6.132092 26 C 5.240824 2.369259 3.620463 2.355752 2.961764 27 C 6.417437 3.621010 2.346358 2.650569 3.586587 28 C 7.575750 4.072224 1.343901 4.036242 4.584288 29 C 7.801855 3.615423 2.349607 4.946973 5.053881 30 C 6.868944 2.344342 3.607701 4.795079 4.629311 31 C 5.549083 1.353476 4.062834 3.679102 3.618568 32 H 8.065726 6.861142 6.599638 4.739239 3.123406 33 H 6.731957 3.330425 4.887432 4.255219 2.134246 34 H 4.165583 4.768276 5.749168 0.974499 3.208930 35 H 2.834424 2.249355 6.202200 3.358447 4.122685 36 H 2.452826 7.156008 10.634438 6.078569 6.864809 37 H 4.417729 8.637003 11.407218 6.614274 7.305210 38 H 6.771101 10.732116 12.757655 8.027867 8.818356 39 H 7.120637 9.729090 9.893954 5.846436 7.485836 40 H 4.918534 7.346115 8.078493 3.670612 5.633348 41 H 6.582504 4.511691 2.585901 2.263259 3.717594 42 H 8.834313 4.505986 2.589168 5.989950 6.016238 43 H 7.291839 2.556634 4.508647 5.761175 5.359274 44 H 4.094773 2.295673 6.138629 3.359554 2.079124 45 H 3.531304 3.836638 6.740427 2.705883 2.048142 46 H 4.207401 4.672466 5.544625 2.582438 5.136146 47 H 3.481072 4.401214 6.593706 3.918598 5.940818 48 H 4.619238 3.528224 4.881594 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480336 6.441844 0.000000 9 N 9.224344 11.339606 7.628582 0.000000 10 C 1.319565 1.359512 5.768202 10.032838 0.000000 11 C 2.201651 1.320671 5.661018 11.374870 2.088868 12 C 2.435517 3.602599 3.348183 10.005450 3.474979 13 C 3.281342 4.363570 2.969785 10.016395 4.256141 14 C 4.615345 5.856757 2.477450 10.048906 5.712102 15 C 5.708720 6.853052 3.164473 10.350841 6.722527 16 C 4.747855 6.427215 1.301705 8.885667 6.006983 17 C 6.097666 8.073937 2.308074 7.753218 7.414764 18 C 5.302622 7.401909 1.381215 6.860045 6.610464 19 C 8.297972 10.464732 6.488040 1.157927 9.188288 20 C 5.691422 7.916747 2.466481 5.385890 6.925702 21 C 6.608867 8.853415 3.731779 4.830893 7.807595 22 C 7.330428 9.584670 4.877066 3.508254 8.428057 23 C 7.241104 9.463467 5.082470 2.596093 8.246313 24 C 6.413611 8.592214 4.250737 3.508554 7.413869 25 C 5.582843 7.776331 2.869319 4.832105 6.708918 26 C 3.968105 4.256282 4.434194 11.372062 4.565782 27 C 4.310884 4.309620 5.216641 11.585024 4.639612 28 C 5.374816 4.839105 6.565107 12.913726 5.453271 29 C 6.067246 5.297935 7.223641 13.977466 6.132246 30 C 5.829153 5.250722 6.683880 13.809331 6.075868 31 C 4.846874 4.747696 5.348168 12.568939 5.340546 32 H 2.099626 2.152036 6.400930 9.769790 1.080737 33 H 3.229959 2.150793 6.133807 12.303025 3.150013 34 H 3.214715 4.975890 1.978538 8.181324 4.337546 35 H 5.108553 6.101401 3.321216 10.943636 6.142865 36 H 6.974010 8.972858 3.350900 7.706305 8.280129 37 H 6.979191 9.173096 4.068963 5.637105 8.202560 38 H 8.164649 10.402178 5.836394 3.487597 9.234576 39 H 6.665191 8.738557 4.893293 3.488199 7.544639 40 H 5.159744 7.246123 2.520730 5.647898 6.256291 41 H 4.110451 4.391620 4.985143 10.808850 4.448985 42 H 7.003753 6.004642 8.298735 14.987754 6.940082 43 H 6.625933 5.928605 7.431465 14.701753 6.849208 44 H 3.264236 3.971109 4.035030 10.905872 4.128825 45 H 2.521487 4.196608 2.733613 9.136772 3.756163 46 H 5.583322 6.871479 2.968429 9.613107 6.584647 47 H 6.623798 7.853585 3.464590 10.531453 7.699784 48 H 6.029632 6.830787 4.169469 11.308885 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435057 2.956856 2.518796 1.506663 2.483360 17 C 7.216279 4.762562 4.810631 3.914175 4.677923 18 C 6.680895 4.355686 4.268614 3.669747 4.344311 19 C 10.414666 8.933240 8.936901 8.922542 9.254939 20 C 7.408185 5.334077 5.287155 4.936561 5.475493 21 C 8.397302 6.367009 6.524186 6.143352 6.765273 22 C 9.284206 7.446887 7.594049 7.342827 7.879619 23 C 9.285354 7.636658 7.628382 7.536963 7.918428 24 C 8.402693 6.804461 6.607818 6.599994 6.859481 25 C 7.418247 5.607330 5.350835 5.237083 5.548831 26 C 3.205114 2.506567 1.523982 2.531171 3.006495 27 C 3.592857 3.568771 2.536965 3.623761 3.675426 28 C 4.221177 4.698787 3.806975 4.768893 4.683823 29 C 4.521303 5.054414 4.348111 5.121332 5.137446 30 C 4.214162 4.367913 3.843128 4.414494 4.679891 31 C 3.558511 3.090518 2.553830 3.112257 3.643532 32 H 3.132467 4.460881 5.181549 6.618732 7.568323 33 H 1.081515 2.856864 3.537732 4.810494 5.840020 34 H 4.348837 2.645265 1.931026 2.509666 3.071928 35 H 4.876910 2.762401 2.165313 1.092981 2.159902 36 H 8.138781 5.719127 5.868588 4.950109 5.679098 37 H 8.632672 6.514224 6.807180 6.304174 7.042546 38 H 10.123098 8.306574 8.554143 8.274261 8.860701 39 H 8.657636 7.268969 6.957003 7.080257 7.202165 40 H 6.864923 5.126892 4.638932 4.612768 4.771680 41 H 3.906266 3.820707 2.739666 3.875078 3.819065 42 H 5.344942 6.099434 5.431046 6.173122 6.106530 43 H 4.867284 5.044426 4.688195 5.085137 5.397085 44 H 2.736065 1.091209 2.188960 2.810562 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188990 46 H 6.001377 4.198216 2.769874 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239790 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455047 2.421081 23 C 6.315442 5.195711 4.263968 1.438166 2.789798 24 C 5.539916 4.939363 3.765107 2.455004 2.421152 25 C 4.155707 3.758879 2.487237 3.722142 1.400446 26 C 3.861021 6.236326 5.758809 10.319615 6.777509 27 C 4.886750 7.252599 6.585455 10.596477 7.417818 28 C 6.136801 8.537809 7.935503 11.943765 8.799176 29 C 6.574816 8.974335 8.560634 12.967988 9.573815 30 C 5.854491 8.179336 7.946961 12.750325 9.092493 31 C 4.506586 6.813969 6.585661 11.490553 7.752109 32 H 6.802742 8.040497 7.144884 9.018529 7.253461 33 H 5.688126 7.593695 7.199274 11.311391 8.078087 34 H 2.489412 4.245076 3.229225 7.127257 3.829901 35 H 2.120821 4.259098 4.328715 9.803630 5.703619 36 H 3.488735 1.079879 2.209929 6.601518 2.936598 37 H 4.818111 2.734899 2.724663 4.588570 2.160816 38 H 6.861875 5.068428 4.649419 2.673551 3.405616 39 H 6.185298 5.879615 4.636446 2.673580 3.405810 40 H 3.776279 4.027398 2.685768 4.597589 2.150692 41 H 4.924949 7.180555 6.337317 9.863991 6.984301 42 H 7.639955 10.041079 9.638747 13.993076 10.647231 43 H 6.488289 8.720008 8.631024 13.624688 9.850628 44 H 3.342986 5.069728 4.941459 9.816829 6.063077 45 H 2.571645 3.923328 3.505797 8.053034 4.429471 46 H 2.756882 4.791198 4.174121 8.553929 5.068631 47 H 2.695086 4.494741 4.395862 9.426956 5.581247 48 H 3.437677 5.711750 5.399181 10.229337 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038257 9.086656 9.048543 7.955411 6.740451 27 C 8.739144 9.657212 9.422709 8.216049 7.123668 28 C 10.121052 11.043101 10.790939 9.565938 8.494030 29 C 10.854825 11.875949 11.752522 10.585826 9.433785 30 C 10.305451 11.423959 11.461825 10.391280 9.153601 31 C 8.942489 10.082145 10.175675 9.154084 7.887109 32 H 8.053467 8.508954 8.218414 7.430821 6.913940 33 H 9.089912 10.064516 10.129260 9.234723 8.168137 34 H 5.155127 6.041666 5.872946 4.756760 3.573865 35 H 6.798195 8.069741 8.394607 7.545758 6.169693 36 H 2.924852 4.245391 5.261184 5.279985 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130276 8.762101 7.500364 6.509237 42 H 11.934127 12.945652 12.796108 11.610042 10.478226 43 H 11.013410 12.183972 12.307544 11.286131 10.016434 44 H 7.009661 8.170428 8.489814 7.732934 6.498084 45 H 5.364784 6.456116 6.741639 6.029185 4.846692 46 H 6.425425 7.411097 7.280397 6.125323 4.893924 47 H 6.780603 7.934266 8.075962 7.110788 5.798531 48 H 7.825696 8.926543 8.915961 7.805390 6.523560 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533501 5.463545 6.245168 7.015524 7.070498 33 H 3.044796 3.539012 3.907036 3.884083 3.429557 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742967 4.022190 4.969730 5.021712 4.065969 36 H 7.287379 8.326587 9.605352 10.008497 9.167023 37 H 8.326588 9.166267 10.530230 11.147912 10.474820 38 H 10.060585 10.676152 12.062273 12.863725 12.365123 39 H 8.192031 8.270442 9.572205 10.686522 10.632257 40 H 5.930974 6.198385 7.549219 8.540916 8.353812 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969185 4.034989 45 H 3.457247 4.471187 5.688340 6.113774 5.417535 46 H 3.347476 3.694255 4.800375 5.516676 5.290038 47 H 4.007628 4.731028 5.656762 5.990234 5.435546 48 H 2.667865 3.178206 3.938779 4.281115 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376454 0.000000 33 H 2.972023 4.165192 0.000000 34 H 4.434412 4.966299 4.925184 0.000000 35 H 2.796649 7.125229 4.720376 3.515219 0.000000 36 H 7.805751 8.861657 8.518145 5.285759 5.201910 37 H 9.093295 8.518447 9.254996 5.684154 6.805446 38 H 11.009703 9.277484 10.904812 7.065705 8.938839 39 H 9.467721 7.466196 9.520626 5.037325 8.088522 40 H 7.143606 6.519859 7.581218 2.783111 5.628325 41 H 3.371841 5.124924 4.127973 3.185734 4.516324 42 H 3.388286 7.773937 4.646096 6.937072 6.028474 43 H 2.134547 7.863771 3.942465 6.556776 4.534104 44 H 2.799665 5.165072 2.694387 3.631112 2.580060 45 H 4.099122 4.604426 3.798659 2.526055 3.094573 46 H 4.288520 7.319738 6.177156 2.624145 3.062930 47 H 4.442094 8.545833 6.759368 3.894070 2.514814 48 H 3.111748 7.776600 5.647113 3.725559 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294400 4.960129 4.302277 0.000000 40 H 4.753680 4.298182 4.959722 2.479203 0.000000 41 H 8.257328 8.866674 10.172199 7.450033 5.536430 42 H 11.070708 12.230997 13.937770 11.671733 9.566032 43 H 9.655804 11.097072 13.091918 11.581365 9.260953 44 H 5.955763 7.009129 8.973032 8.261343 6.070391 45 H 4.829062 5.474601 7.277566 6.600946 4.538241 46 H 5.804391 6.861048 8.438310 6.353464 4.009306 47 H 5.388508 6.968892 8.867554 7.527563 5.133073 48 H 6.710703 8.105472 9.918250 8.070909 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966494 4.506683 0.000000 45 H 4.552395 7.169193 6.066693 1.778073 0.000000 46 H 3.522741 6.479691 6.126833 4.755436 4.377611 47 H 4.896009 6.910725 6.020197 4.915414 4.848548 48 H 3.518284 5.183671 4.622096 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722498 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935823960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000019 0.000009 -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 3.11D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2201 1115. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000073 -0.000003044 -0.000001294 2 9 -0.000001044 -0.000001274 -0.000000175 3 9 0.000000887 0.000002907 0.000000971 4 8 0.000000258 0.000000851 0.000000183 5 7 -0.000001935 0.000000501 0.000000945 6 7 -0.000002096 0.000001335 0.000000944 7 7 -0.000002908 0.000001991 0.000001633 8 7 0.000000619 -0.000000742 -0.000000186 9 7 0.000001191 0.000001242 0.000000234 10 6 -0.000002685 0.000002390 0.000001790 11 6 -0.000002501 0.000001487 0.000001385 12 6 -0.000001378 -0.000000215 0.000000308 13 6 0.000000091 -0.000000071 0.000000097 14 6 0.000000636 -0.000001145 -0.000000665 15 6 0.000001917 -0.000000861 -0.000000848 16 6 0.000000494 -0.000001580 -0.000000695 17 6 0.000000214 -0.000002744 -0.000001136 18 6 0.000000512 -0.000001477 -0.000000997 19 6 0.000001131 0.000000832 -0.000000284 20 6 0.000000638 -0.000000893 -0.000000526 21 6 0.000000242 -0.000001438 -0.000000754 22 6 0.000000622 -0.000001002 -0.000000595 23 6 0.000000926 0.000000200 -0.000000041 24 6 0.000001342 0.000000765 0.000000137 25 6 0.000001117 0.000000180 -0.000000212 26 6 -0.000000064 0.000000382 0.000000213 27 6 0.000000586 0.000001473 0.000000365 28 6 0.000000604 0.000001850 0.000000519 29 6 0.000000067 0.000001160 0.000000522 30 6 -0.000000361 0.000000100 0.000000076 31 6 -0.000000507 -0.000000258 -0.000000033 32 1 -0.000002815 0.000002933 0.000001984 33 1 -0.000002616 0.000000799 0.000001006 34 1 0.000000477 0.000000618 0.000000082 35 1 0.000000090 -0.000001687 -0.000000803 36 1 0.000000032 -0.000003369 -0.000001377 37 1 -0.000000330 -0.000002269 -0.000000889 38 1 0.000000047 -0.000001332 -0.000000583 39 1 0.000001805 0.000001600 0.000000161 40 1 0.000001495 0.000000590 -0.000000205 41 1 0.000000856 0.000002031 0.000000615 42 1 0.000000123 0.000001485 0.000000611 43 1 -0.000000806 -0.000000465 0.000000054 44 1 -0.000001873 -0.000000856 0.000000068 45 1 -0.000001469 -0.000000574 0.000000212 46 1 0.000002247 -0.000000174 -0.000000713 47 1 0.000002236 -0.000001657 -0.000001307 48 1 0.000001958 -0.000000580 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003369 RMS 0.000001255 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 0.000000095 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 107 191 DE= 4.55D-11 DEPred=-1.62D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00273 0.00429 0.00672 0.00717 Eigenvalues --- 0.00747 0.01047 0.01189 0.01621 0.01633 Eigenvalues --- 0.01774 0.01840 0.01976 0.02095 0.02120 Eigenvalues --- 0.02151 0.02155 0.02183 0.02189 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02303 0.02425 0.02465 Eigenvalues --- 0.02505 0.03051 0.03778 0.03839 0.04515 Eigenvalues --- 0.04795 0.05021 0.05226 0.05455 0.05576 Eigenvalues --- 0.05671 0.05933 0.06581 0.07171 0.07289 Eigenvalues --- 0.07699 0.08312 0.08883 0.09419 0.12845 Eigenvalues --- 0.14368 0.14838 0.15542 0.15944 0.15980 Eigenvalues --- 0.15988 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16042 0.16233 0.17476 0.17850 Eigenvalues --- 0.19123 0.20150 0.21899 0.21995 0.22278 Eigenvalues --- 0.22919 0.22977 0.23146 0.23763 0.23932 Eigenvalues --- 0.24403 0.24561 0.24711 0.24903 0.25032 Eigenvalues --- 0.25100 0.25423 0.25634 0.25844 0.27632 Eigenvalues --- 0.27840 0.29412 0.30390 0.30987 0.31301 Eigenvalues --- 0.33468 0.33978 0.34326 0.34576 0.34607 Eigenvalues --- 0.34692 0.34813 0.35006 0.35387 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35588 0.35627 Eigenvalues --- 0.35855 0.35979 0.36166 0.36588 0.37517 Eigenvalues --- 0.38946 0.40069 0.40488 0.42562 0.42746 Eigenvalues --- 0.43631 0.43699 0.45696 0.45873 0.45993 Eigenvalues --- 0.46983 0.47030 0.47313 0.47563 0.48082 Eigenvalues --- 0.48623 0.49948 0.50240 0.51740 0.52616 Eigenvalues --- 0.52957 0.53732 0.54488 0.56411 0.60140 Eigenvalues --- 0.64616 0.68025 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.50422484D-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= 2.34444230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 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0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10939 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000175 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.527279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.947418 6.664902 2 9 0 -2.011501 10.803156 2.889746 3 9 0 2.350416 9.529453 -0.057400 4 8 0 1.107018 8.410669 4.442209 5 7 0 1.134188 11.170683 5.057508 6 7 0 2.182734 10.901395 5.860914 7 7 0 2.701772 12.555578 4.412715 8 7 0 -0.483065 7.355964 6.490672 9 7 0 3.712700 4.225040 12.039382 10 6 0 3.095512 11.755999 5.439319 11 6 0 1.462243 12.152970 4.199071 12 6 0 -0.086738 10.392941 5.137925 13 6 0 -0.044995 9.172810 4.182696 14 6 0 -1.330252 8.307964 4.366116 15 6 0 -1.303598 7.079388 3.446952 16 6 0 -1.463256 7.860834 5.798743 17 6 0 -2.194720 7.255891 8.035802 18 6 0 -0.876007 7.013136 7.769663 19 6 0 2.938092 4.698325 11.320509 20 6 0 0.107473 6.424450 8.696817 21 6 0 -0.143007 6.372004 10.074293 22 6 0 0.779592 5.803821 10.938403 23 6 0 1.975775 5.285793 10.427678 24 6 0 2.242427 5.340288 9.055344 25 6 0 1.310193 5.907560 8.199286 26 6 0 0.061076 9.664472 2.744107 27 6 0 1.175283 9.353169 1.965810 28 6 0 1.265828 9.842490 0.671809 29 6 0 0.286631 10.641020 0.103425 30 6 0 -0.829852 10.957627 0.870889 31 6 0 -0.920230 10.467513 2.162856 32 1 0 4.075936 11.808762 5.890957 33 1 0 0.774593 12.537122 3.457964 34 1 0 0.973774 7.975259 5.303784 35 1 0 -2.195504 8.928262 4.118774 36 1 0 -2.751240 7.051357 8.938348 37 1 0 -1.057116 6.792535 10.479335 38 1 0 0.584376 5.766351 12.004035 39 1 0 3.171432 4.937556 8.667898 40 1 0 1.505845 5.947259 7.134025 41 1 0 1.965595 8.736355 2.373607 42 1 0 0.399994 11.002648 -0.911413 43 1 0 -1.629125 11.578445 0.483693 44 1 0 -0.935000 11.038175 4.903699 45 1 0 -0.171296 10.052913 6.171595 46 1 0 -0.415671 6.478947 3.655534 47 1 0 -2.191467 6.465210 3.611184 48 1 0 -1.283142 7.386030 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828305 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660538 4.226026 4.800437 0.000000 5 N 5.455338 3.837920 5.507734 2.827899 0.000000 6 N 5.987631 5.140924 6.077564 3.061635 1.348119 7 N 7.641857 5.254081 5.409512 4.441214 2.188838 8 N 2.555509 5.214012 7.458546 2.799458 4.384239 9 N 9.343827 12.639380 13.278733 9.056827 10.180238 10 C 7.260428 5.787038 5.977173 4.017408 2.082106 11 C 6.584104 3.950091 5.078311 3.766977 1.345147 12 C 4.072537 2.987858 5.803166 2.416294 1.449831 13 C 4.022203 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882758 2.440619 3.840137 15 C 3.723243 3.831195 5.624511 2.928125 5.027464 16 C 1.734123 4.173739 7.184901 2.957839 4.272148 17 C 1.716959 6.252884 9.556530 5.014868 5.939483 18 C 2.539534 6.282292 8.832020 4.117941 5.355546 19 C 8.188715 11.525849 12.375055 8.027786 9.185351 20 C 3.984517 7.575301 9.555530 4.800609 6.068397 21 C 4.696665 8.645467 10.901278 6.118749 7.058802 22 C 6.071686 9.877471 11.715610 7.007382 7.969559 23 C 6.755366 10.156775 11.317503 6.807747 8.011175 24 C 6.293535 9.271107 10.030098 5.656625 7.155724 25 C 4.977568 7.949323 9.075960 4.519122 6.132065 26 C 5.240839 2.369259 3.620463 2.355752 2.961768 27 C 6.417445 3.621010 2.346358 2.650569 3.586593 28 C 7.575756 4.072224 1.343901 4.036242 4.584298 29 C 7.801862 3.615424 2.349606 4.946973 5.053893 30 C 6.868958 2.344342 3.607701 4.795079 4.629322 31 C 5.549100 1.353477 4.062833 3.679102 3.618576 32 H 8.065770 6.861151 6.599668 4.739238 3.123406 33 H 6.732013 3.330440 4.887440 4.255216 2.134246 34 H 4.165596 4.768275 5.749170 0.974499 3.208913 35 H 2.834428 2.249355 6.202197 3.358446 4.122684 36 H 2.452826 7.156032 10.634441 6.078581 6.864861 37 H 4.417730 8.637001 11.407225 6.614282 7.305217 38 H 6.771101 10.732113 12.757667 8.027876 8.818352 39 H 7.120635 9.729085 9.893958 5.846432 7.485797 40 H 4.918532 7.346112 8.078490 3.670603 5.633313 41 H 6.582509 4.511692 2.585901 2.263259 3.717596 42 H 8.834319 4.505986 2.589167 5.989950 6.016253 43 H 7.291853 2.556634 4.508647 5.761175 5.359287 44 H 4.094838 2.295669 6.138624 3.359554 2.079124 45 H 3.531358 3.836633 6.740432 2.705888 2.048142 46 H 4.207370 4.672461 5.544611 2.582439 5.136145 47 H 3.481022 4.401209 6.593694 3.918599 5.940818 48 H 4.619211 3.528215 4.881581 3.307317 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480308 6.441823 0.000000 9 N 9.224315 11.339572 7.628585 0.000000 10 C 1.319565 1.359512 5.768177 10.032801 0.000000 11 C 2.201651 1.320671 5.661000 11.374845 2.088868 12 C 2.435517 3.602599 3.348169 10.005441 3.474979 13 C 3.281341 4.363572 2.969779 10.016397 4.256143 14 C 4.615342 5.856759 2.477452 10.048913 5.712101 15 C 5.708718 6.853054 3.164491 10.350865 6.722528 16 C 4.747855 6.427220 1.301705 8.885668 6.006984 17 C 6.097700 8.073976 2.308074 7.753213 7.414800 18 C 5.302621 7.401910 1.381215 6.860045 6.610463 19 C 8.297941 10.464698 6.488042 1.157927 9.188250 20 C 5.691405 7.916732 2.466481 5.385890 6.925683 21 C 6.608860 8.853408 3.731777 4.830891 7.807586 22 C 7.330414 9.584655 4.877065 3.508252 8.428038 23 C 7.241074 9.463436 5.082471 2.596092 8.246278 24 C 6.413568 8.592171 4.250740 3.508557 7.413820 25 C 5.582805 7.776295 2.869322 4.832106 6.708877 26 C 3.968110 4.256293 4.434190 11.372067 4.565792 27 C 4.310893 4.309634 5.216639 11.585035 4.639627 28 C 5.374831 4.839129 6.565105 12.913739 5.453294 29 C 6.067263 5.297964 7.223638 13.977475 6.132271 30 C 5.829167 5.250748 6.683876 13.809335 6.075889 31 C 4.846883 4.747713 5.348163 12.568941 5.340560 32 H 2.099626 2.152036 6.400903 9.769745 1.080737 33 H 3.229959 2.150793 6.133794 12.303005 3.150014 34 H 3.214693 4.975872 1.978537 8.181329 4.337526 35 H 5.108549 6.101405 3.321215 10.943637 6.142864 36 H 6.974059 8.972912 3.350899 7.706297 8.280179 37 H 6.979196 9.173101 4.068958 5.637102 8.202564 38 H 8.164642 10.402169 5.836392 3.487592 9.234565 39 H 6.665138 8.738502 4.893297 3.488203 7.544578 40 H 5.159695 7.246078 2.520736 5.647901 6.256239 41 H 4.110457 4.391627 4.985142 10.808865 4.448995 42 H 7.003772 6.004674 8.298732 14.987764 6.940112 43 H 6.625947 5.928632 7.431460 14.701756 6.849230 44 H 3.264236 3.971107 4.035023 10.905865 4.128824 45 H 2.521488 4.196607 2.733596 9.136764 3.756163 46 H 5.583320 6.871479 2.968452 9.613139 6.584647 47 H 6.623795 7.853587 3.464612 10.531481 7.699784 48 H 6.029631 6.830790 4.169483 11.308911 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550137 0.000000 14 C 4.754998 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435064 2.956865 2.518800 1.506664 2.483359 17 C 7.216319 4.762601 4.810647 3.914175 4.677906 18 C 6.680901 4.355695 4.268619 3.669748 4.344313 19 C 10.414641 8.933231 8.936901 8.922547 9.254961 20 C 7.408175 5.334075 5.287156 4.936563 5.475505 21 C 8.397299 6.367012 6.524188 6.143352 6.765280 22 C 9.284196 7.446885 7.594050 7.342828 7.879631 23 C 9.285331 7.636650 7.628382 7.536967 7.918447 24 C 8.402660 6.804446 6.607815 6.599999 6.859506 25 C 7.418220 5.607317 5.350831 5.237088 5.548853 26 C 3.205123 2.506567 1.523982 2.531169 3.006490 27 C 3.592866 3.568772 2.536965 3.623758 3.675419 28 C 4.221193 4.698789 3.806975 4.768889 4.683812 29 C 4.521324 5.054417 4.348111 5.121327 5.137433 30 C 4.214183 4.367915 3.843129 4.414490 4.679880 31 C 3.558526 3.090518 2.553830 3.112255 3.643524 32 H 3.132467 4.460881 5.181551 6.618731 7.568323 33 H 1.081515 2.856864 3.537733 4.810498 5.840022 34 H 4.348823 2.645257 1.931024 2.509671 3.071943 35 H 4.876915 2.762399 2.165312 1.092982 2.159902 36 H 8.138835 5.719176 5.868607 4.950109 5.679074 37 H 8.632679 6.514232 6.807184 6.304171 7.042546 38 H 10.123093 8.306576 8.554146 8.274262 8.860710 39 H 8.657594 7.268949 6.956997 7.080264 7.202195 40 H 6.864889 5.126873 4.638925 4.612775 4.771707 41 H 3.906269 3.820707 2.739666 3.875077 3.819062 42 H 5.344966 6.099437 5.431047 6.173117 6.106516 43 H 4.867306 5.044428 4.688195 5.085134 5.397072 44 H 2.736063 1.091209 2.188959 2.810565 4.234380 45 H 3.312029 1.091442 2.178590 2.765463 4.188991 46 H 6.001377 4.198218 2.769874 2.164876 1.091994 47 H 6.785707 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239788 2.812106 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608797 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774170 2.455046 2.421080 23 C 6.315443 5.195708 4.263968 1.438166 2.789798 24 C 5.539918 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861023 6.236338 5.758812 10.319618 6.777511 27 C 4.886750 7.252606 6.585458 10.596484 7.417821 28 C 6.136800 8.537815 7.935505 11.943773 8.799178 29 C 6.574814 8.974342 8.560636 12.967993 9.573816 30 C 5.854491 8.179346 7.946963 12.750327 9.092493 31 C 4.506587 6.813982 6.585664 11.490553 7.752109 32 H 6.802741 8.040530 7.144880 9.018483 7.253438 33 H 5.688136 7.593736 7.199282 11.311370 8.078081 34 H 2.489416 4.245087 3.229231 7.127259 3.829903 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601512 2.936595 37 H 4.818107 2.734903 2.724662 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185301 5.879610 4.636446 2.673579 3.405810 40 H 3.776282 4.027393 2.685768 4.597589 2.150692 41 H 4.924948 7.180561 6.337319 9.864000 6.984305 42 H 7.639953 10.041085 9.638748 13.993082 10.647232 43 H 6.488290 8.720019 8.631026 13.624688 9.850627 44 H 3.343001 5.069777 4.941475 9.816822 6.063081 45 H 2.571652 3.923372 3.505807 8.053026 4.429470 46 H 2.756881 4.791180 4.174126 8.553957 5.068647 47 H 2.695083 4.494712 4.395863 9.426981 5.581260 48 H 3.437676 5.711735 5.399183 10.229360 6.521020 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086659 9.048545 7.955411 6.740450 27 C 8.739149 9.657218 9.422714 8.216051 7.123668 28 C 10.121057 11.043108 10.790945 9.565941 8.494031 29 C 10.854828 11.875952 11.752525 10.585827 9.433785 30 C 10.305452 11.423960 11.461826 10.391279 9.153599 31 C 8.942489 10.082145 10.175675 9.154082 7.887107 32 H 8.053454 8.508931 8.218372 7.430764 6.913892 33 H 9.089911 10.064509 10.129241 9.234696 8.168115 34 H 5.155132 6.041670 5.872948 4.756759 3.573862 35 H 6.798191 8.069737 8.394606 7.545760 6.169695 36 H 2.924854 4.245391 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326880 9.130285 8.762108 7.500368 6.509238 42 H 11.934129 12.945657 12.796112 11.610043 10.478226 43 H 11.013410 12.183972 12.307543 11.286129 10.016432 44 H 7.009668 8.170431 8.489809 7.732924 6.498077 45 H 5.364787 6.456115 6.741631 6.029170 4.846679 46 H 6.425437 7.411115 7.280423 6.125354 4.893953 47 H 6.780609 7.934278 8.075985 7.110819 5.798559 48 H 7.825703 8.926555 8.915981 7.805416 6.523582 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533511 5.463561 6.245193 7.015552 7.070521 33 H 3.044802 3.539016 3.907046 3.884101 3.429578 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969728 5.021709 4.065967 36 H 7.287394 8.326596 9.605359 10.008507 9.167037 37 H 8.326591 9.166273 10.530236 11.147915 10.474821 38 H 10.060589 10.676160 12.062282 12.863731 12.365125 39 H 8.192029 8.270443 9.572207 10.686523 10.632256 40 H 5.930970 6.198382 7.549216 8.540913 8.353810 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990455 4.917540 4.969180 4.034985 45 H 3.457247 4.471191 5.688344 6.113776 5.417535 46 H 3.347470 3.694246 4.800362 5.516662 5.290026 47 H 4.007624 4.731021 5.656751 5.990219 5.435533 48 H 2.667858 3.178199 3.938766 4.281099 3.911040 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972038 4.165193 0.000000 34 H 4.434412 4.966279 4.925172 0.000000 35 H 2.796647 7.125228 4.720383 3.515222 0.000000 36 H 7.805768 8.861706 8.518200 5.285771 5.201914 37 H 9.093296 8.518449 9.255004 5.684160 6.805438 38 H 11.009704 9.277470 10.904809 7.065711 8.938834 39 H 9.467719 7.466123 9.520591 5.037321 8.088527 40 H 7.143603 6.519801 7.581190 2.783103 5.628330 41 H 3.371841 5.124936 4.127971 3.185737 4.516324 42 H 3.388286 7.773969 4.646115 6.937073 6.028471 43 H 2.134547 7.863795 3.942488 6.556776 4.534101 44 H 2.799660 5.165071 2.694383 3.631107 2.580060 45 H 4.099121 4.604426 3.798657 2.526049 3.094565 46 H 4.288512 7.319739 6.177156 2.624164 3.062930 47 H 4.442086 8.545833 6.759372 3.894085 2.514814 48 H 3.111737 7.776603 5.647113 3.725574 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959721 2.479203 0.000000 41 H 8.257335 8.866682 10.172209 7.450035 5.536426 42 H 11.070716 12.230999 13.937776 11.671735 9.566030 43 H 9.655820 11.097071 13.091918 11.581363 9.260951 44 H 5.955824 7.009143 8.973038 8.261328 6.070379 45 H 4.829117 5.474611 7.277569 6.600927 4.538223 46 H 5.804365 6.861053 8.438326 6.353502 4.009340 47 H 5.388469 6.968888 8.867563 7.527601 5.133108 48 H 6.710681 8.105471 9.918260 8.070940 5.680760 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966490 4.506680 0.000000 45 H 4.552400 7.169196 6.066692 1.778074 0.000000 46 H 3.522735 6.479675 6.126821 4.755437 4.377616 47 H 4.896005 6.910708 6.020183 4.915416 4.848548 48 H 3.518281 5.183653 4.622079 4.442294 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358992 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926079465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000028 -0.000011 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 4.44D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000160 -0.000002936 -0.000001248 2 9 -0.000000941 -0.000001351 -0.000000329 3 9 0.000001173 0.000002877 0.000000830 4 8 0.000000574 0.000000808 0.000000325 5 7 -0.000001997 0.000000870 0.000000677 6 7 -0.000002053 0.000001479 0.000001401 7 7 -0.000002926 0.000002248 0.000001684 8 7 0.000000617 -0.000000989 -0.000000791 9 7 0.000001409 0.000001195 0.000000083 10 6 -0.000002558 0.000002140 0.000001580 11 6 -0.000002595 0.000001145 0.000001212 12 6 -0.000001516 -0.000000410 0.000000278 13 6 -0.000000262 0.000000118 -0.000000000 14 6 0.000000487 -0.000001050 -0.000000558 15 6 0.000001814 -0.000000891 -0.000000890 16 6 0.000000346 -0.000001462 -0.000000811 17 6 0.000000126 -0.000002547 -0.000001104 18 6 0.000000392 -0.000001557 -0.000000623 19 6 0.000000991 0.000000838 0.000000203 20 6 0.000000599 -0.000000957 -0.000000570 21 6 0.000000147 -0.000001423 -0.000000530 22 6 0.000000251 -0.000000870 -0.000000359 23 6 0.000001053 0.000000162 -0.000000287 24 6 0.000001402 0.000000713 -0.000000224 25 6 0.000001303 0.000000132 -0.000000350 26 6 0.000000004 0.000000421 0.000000116 27 6 0.000000429 0.000001484 0.000000538 28 6 0.000000435 0.000001859 0.000000717 29 6 0.000000065 0.000001210 0.000000424 30 6 -0.000000467 0.000000099 0.000000224 31 6 -0.000000425 -0.000000293 0.000000067 32 1 -0.000002806 0.000002943 0.000002017 33 1 -0.000002547 0.000000818 0.000001125 34 1 0.000000521 0.000000525 0.000000056 35 1 0.000000136 -0.000001806 -0.000000728 36 1 0.000000053 -0.000003267 -0.000001355 37 1 -0.000000251 -0.000002266 -0.000000856 38 1 0.000000032 -0.000001265 -0.000000537 39 1 0.000001860 0.000001563 0.000000102 40 1 0.000001550 0.000000575 -0.000000186 41 1 0.000000867 0.000002025 0.000000585 42 1 0.000000122 0.000001521 0.000000577 43 1 -0.000000817 -0.000000453 0.000000031 44 1 -0.000001805 -0.000000946 0.000000213 45 1 -0.000001495 -0.000000552 0.000000132 46 1 0.000002271 -0.000000215 -0.000000735 47 1 0.000002328 -0.000001616 -0.000001326 48 1 0.000001944 -0.000000646 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001251 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 0.000000061 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -1.82D-12 DEPred=-3.53D-11 R= 5.16D-02 Trust test= 5.16D-02 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00273 0.00429 0.00672 0.00717 Eigenvalues --- 0.00747 0.01047 0.01189 0.01621 0.01633 Eigenvalues --- 0.01774 0.01840 0.01976 0.02095 0.02120 Eigenvalues --- 0.02151 0.02155 0.02183 0.02189 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02303 0.02425 0.02465 Eigenvalues --- 0.02505 0.03051 0.03778 0.03839 0.04515 Eigenvalues --- 0.04795 0.05021 0.05226 0.05455 0.05576 Eigenvalues --- 0.05671 0.05933 0.06581 0.07171 0.07289 Eigenvalues --- 0.07699 0.08312 0.08883 0.09419 0.12845 Eigenvalues --- 0.14368 0.14838 0.15542 0.15944 0.15980 Eigenvalues --- 0.15988 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16042 0.16233 0.17476 0.17850 Eigenvalues --- 0.19123 0.20150 0.21899 0.21995 0.22278 Eigenvalues --- 0.22919 0.22977 0.23146 0.23763 0.23932 Eigenvalues --- 0.24403 0.24561 0.24711 0.24903 0.25032 Eigenvalues --- 0.25100 0.25423 0.25634 0.25844 0.27632 Eigenvalues --- 0.27840 0.29412 0.30390 0.30987 0.31301 Eigenvalues --- 0.33468 0.33978 0.34326 0.34576 0.34607 Eigenvalues --- 0.34692 0.34813 0.35006 0.35387 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35588 0.35627 Eigenvalues --- 0.35855 0.35979 0.36166 0.36588 0.37517 Eigenvalues --- 0.38946 0.40069 0.40488 0.42562 0.42746 Eigenvalues --- 0.43631 0.43699 0.45696 0.45873 0.45993 Eigenvalues --- 0.46983 0.47030 0.47313 0.47563 0.48082 Eigenvalues --- 0.48623 0.49948 0.50240 0.51740 0.52616 Eigenvalues --- 0.52957 0.53732 0.54488 0.56411 0.60140 Eigenvalues --- 0.64616 0.68025 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.74562458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34444225D-03 Quartic linear search produced a step of -0.54076. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 0.00000 1.86864 A3 1.91399 0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91253 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 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 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 -0.00000 0.00000 0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 -0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 -0.00000 0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00001 -0.00000 0.00001 3.12094 D3 0.00718 -0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23693 -0.00000 0.00001 0.00000 0.00001 1.23694 D6 -0.88288 0.00000 0.00001 0.00000 0.00001 -0.88287 D7 -2.98107 -0.00000 0.00001 0.00000 0.00001 -2.98105 D8 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 -0.00000 -0.00000 0.00000 -0.00000 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-3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000115 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.137140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947461 6.664915 2 9 0 -2.011501 10.803150 2.889743 3 9 0 2.350423 9.529456 -0.057396 4 8 0 1.107022 8.410673 4.442213 5 7 0 1.134178 11.170692 5.057504 6 7 0 2.182730 10.901411 5.860905 7 7 0 2.701751 12.555597 4.412703 8 7 0 -0.483066 7.355952 6.490669 9 7 0 3.712694 4.225011 12.039372 10 6 0 3.095500 11.756020 5.439305 11 6 0 1.462223 12.152981 4.199065 12 6 0 -0.086742 10.392941 5.137925 13 6 0 -0.044993 9.172809 4.182697 14 6 0 -1.330247 8.307958 4.366115 15 6 0 -1.303583 7.079378 3.446958 16 6 0 -1.463253 7.860837 5.798745 17 6 0 -2.194710 7.255930 8.035816 18 6 0 -0.876005 7.013144 7.769668 19 6 0 2.938085 4.698301 11.320504 20 6 0 0.107472 6.424448 8.696819 21 6 0 -0.143007 6.371999 10.074295 22 6 0 0.779589 5.803810 10.938402 23 6 0 1.975770 5.285776 10.427675 24 6 0 2.242419 5.340271 9.055340 25 6 0 1.310188 5.907550 8.199285 26 6 0 0.061078 9.664470 2.744108 27 6 0 1.175287 9.353169 1.965812 28 6 0 1.265833 9.842490 0.671811 29 6 0 0.286636 10.641018 0.103426 30 6 0 -0.829849 10.957623 0.870888 31 6 0 -0.920228 10.467509 2.162855 32 1 0 4.075926 11.808789 5.890939 33 1 0 0.774568 12.537129 3.457961 34 1 0 0.973774 7.975255 5.303783 35 1 0 -2.195501 8.928250 4.118767 36 1 0 -2.751227 7.051418 8.938368 37 1 0 -1.057113 6.792534 10.479339 38 1 0 0.584375 5.766339 12.004035 39 1 0 3.171422 4.937535 8.667892 40 1 0 1.505839 5.947251 7.134023 41 1 0 1.965600 8.736356 2.373610 42 1 0 0.399999 11.002647 -0.911412 43 1 0 -1.629123 11.578440 0.483691 44 1 0 -0.935010 11.038169 4.903703 45 1 0 -0.171293 10.052912 6.171596 46 1 0 -0.415654 6.478941 3.655548 47 1 0 -2.191450 6.465196 3.611189 48 1 0 -1.283123 7.386014 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828286 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660532 4.226026 4.800438 0.000000 5 N 5.455306 3.837912 5.507732 2.827902 0.000000 6 N 5.987606 5.140917 6.077555 3.061635 1.348119 7 N 7.641825 5.254067 5.409506 4.441219 2.188838 8 N 2.555509 5.214015 7.458548 2.799462 4.384254 9 N 9.343829 12.639383 13.278732 9.056827 10.180261 10 C 7.260401 5.787028 5.977161 4.017410 2.082106 11 C 6.584069 3.950079 5.078312 3.766982 1.345147 12 C 4.072504 2.987856 5.803166 2.416294 1.449831 13 C 4.022190 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978215 5.882758 2.440619 3.840138 15 C 3.723263 3.831203 5.624513 2.928121 5.027464 16 C 1.734123 4.173735 7.184901 2.957839 4.272146 17 C 1.716959 6.252871 9.556528 5.014863 5.939461 18 C 2.539534 6.282289 8.832021 4.117941 5.355546 19 C 8.188716 11.525853 12.375056 8.027788 9.185374 20 C 3.984517 7.575302 9.555532 4.800610 6.068408 21 C 4.696664 8.645469 10.901279 6.118751 7.058813 22 C 6.071686 9.877474 11.715611 7.007384 7.969575 23 C 6.755367 10.156778 11.317504 6.807750 8.011195 24 C 6.293537 9.271109 10.030099 5.656627 7.155746 25 C 4.977569 7.949324 9.075961 4.519125 6.132082 26 C 5.240828 2.369259 3.620463 2.355752 2.961765 27 C 6.417439 3.621010 2.346358 2.650570 3.586592 28 C 7.575750 4.072224 1.343901 4.036242 4.584294 29 C 7.801854 3.615424 2.349607 4.946974 5.053887 30 C 6.868946 2.344342 3.607701 4.795080 4.629314 31 C 5.549087 1.353477 4.062834 3.679102 3.618570 32 H 8.065746 6.861141 6.599652 4.739239 3.123406 33 H 6.731975 3.330425 4.887449 4.255223 2.134246 34 H 4.165589 4.768275 5.749170 0.974499 3.208925 35 H 2.834426 2.249356 6.202194 3.358447 4.122686 36 H 2.452826 7.156015 10.634439 6.078575 6.864831 37 H 4.417729 8.637005 11.407227 6.614283 7.305225 38 H 6.771100 10.732117 12.757668 8.027877 8.818368 39 H 7.120637 9.729087 9.893960 5.846435 7.485821 40 H 4.918534 7.346111 8.078492 3.670606 5.633330 41 H 6.582505 4.511691 2.585901 2.263260 3.717599 42 H 8.834312 4.505986 2.589167 5.989951 6.016246 43 H 7.291841 2.556634 4.508647 5.761175 5.359278 44 H 4.094794 2.295670 6.138631 3.359554 2.079124 45 H 3.531326 3.836636 6.740430 2.705883 2.048142 46 H 4.207390 4.672468 5.544617 2.582435 5.136145 47 H 3.481054 4.401216 6.593695 3.918596 5.940818 48 H 4.619228 3.528227 4.881581 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480329 6.441840 0.000000 9 N 9.224346 11.339609 7.628584 0.000000 10 C 1.319565 1.359512 5.768197 10.032841 0.000000 11 C 2.201651 1.320671 5.661014 11.374873 2.088868 12 C 2.435517 3.602599 3.348178 10.005451 3.474979 13 C 3.281341 4.363572 2.969784 10.016400 4.256142 14 C 4.615344 5.856758 2.477451 10.048909 5.712102 15 C 5.708717 6.853053 3.164478 10.350846 6.722526 16 C 4.747857 6.427219 1.301705 8.885668 6.006986 17 C 6.097684 8.073955 2.308074 7.753216 7.414783 18 C 5.302627 7.401914 1.381215 6.860045 6.610470 19 C 8.297973 10.464734 6.488041 1.157927 9.188290 20 C 5.691424 7.916749 2.466481 5.385890 6.925704 21 C 6.608879 8.853426 3.731779 4.830892 7.807608 22 C 7.330438 9.584680 4.877066 3.508253 8.428067 23 C 7.241103 9.463468 5.082471 2.596092 8.246313 24 C 6.413599 8.592205 4.250738 3.508555 7.413858 25 C 5.582831 7.776321 2.869320 4.832105 6.708907 26 C 3.968105 4.256287 4.434194 11.372069 4.565785 27 C 4.310887 4.309631 5.216641 11.585035 4.639620 28 C 5.374822 4.839120 6.565107 12.913739 5.453282 29 C 6.067252 5.297949 7.223640 13.977476 6.132255 30 C 5.829156 5.250731 6.683879 13.809337 6.075874 31 C 4.846875 4.747701 5.348166 12.568944 5.340549 32 H 2.099626 2.152036 6.400925 9.769793 1.080737 33 H 3.229959 2.150793 6.133804 12.303028 3.150013 34 H 3.214708 4.975888 1.978539 8.181330 4.337542 35 H 5.108553 6.101403 3.321216 10.943638 6.142866 36 H 6.974035 8.972881 3.350899 7.706301 8.280153 37 H 6.979211 9.173114 4.068962 5.637103 8.202580 38 H 8.164665 10.402193 5.836394 3.487595 9.234593 39 H 6.665171 8.738541 4.893294 3.488201 7.544619 40 H 5.159721 7.246104 2.520731 5.647899 6.256268 41 H 4.110454 4.391630 4.985144 10.808864 4.448992 42 H 7.003760 6.004658 8.298734 14.987765 6.940094 43 H 6.625936 5.928613 7.431463 14.701758 6.849213 44 H 3.264236 3.971108 4.035026 10.905872 4.128824 45 H 2.521488 4.196608 2.733606 9.136771 3.756163 46 H 5.583318 6.871480 2.968435 9.613115 6.584645 47 H 6.623796 7.853586 3.464597 10.531459 7.699784 48 H 6.029628 6.830788 4.169473 11.308891 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827246 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956859 2.518798 1.506663 2.483359 17 C 7.216295 4.762577 4.810637 3.914174 4.677915 18 C 6.680900 4.355690 4.268617 3.669748 4.344310 19 C 10.414667 8.933240 8.936904 8.922544 9.254944 20 C 7.408186 5.334078 5.287157 4.936562 5.475495 21 C 8.397311 6.367016 6.524191 6.143353 6.765272 22 C 9.284214 7.446892 7.594054 7.342828 7.879620 23 C 9.285355 7.636658 7.628385 7.536965 7.918432 24 C 8.402685 6.804455 6.607818 6.599995 6.859488 25 C 7.418239 5.607323 5.350833 5.237084 5.548837 26 C 3.205120 2.506567 1.523982 2.531170 3.006493 27 C 3.592868 3.568773 2.536965 3.623758 3.675420 28 C 4.221191 4.698790 3.806975 4.768889 4.683816 29 C 4.521316 5.054417 4.348111 5.121328 5.137440 30 C 4.214171 4.367914 3.843128 4.414492 4.679888 31 C 3.558516 3.090518 2.553830 3.112256 3.643531 32 H 3.132467 4.460881 5.181549 6.618732 7.568321 33 H 1.081515 2.856864 3.537735 4.810497 5.840024 34 H 4.348836 2.645262 1.931025 2.509667 3.071929 35 H 4.876913 2.762402 2.165313 1.092981 2.159902 36 H 8.138802 5.719146 5.868595 4.950109 5.679088 37 H 8.632686 6.514235 6.807187 6.304175 7.042543 38 H 10.123110 8.306583 8.554149 8.274263 8.860701 39 H 8.657623 7.268959 6.957000 7.080259 7.202174 40 H 6.864908 5.126879 4.638926 4.612769 4.771688 41 H 3.906277 3.820709 2.739667 3.875076 3.819059 42 H 5.344957 6.099436 5.431046 6.173118 6.106523 43 H 4.867291 5.044427 4.688195 5.085135 5.397082 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001379 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539917 4.939362 3.765107 2.455004 2.421152 25 C 4.155707 3.758878 2.487237 3.722141 1.400446 26 C 3.861021 6.236331 5.758811 10.319620 6.777512 27 C 4.886749 7.252602 6.585458 10.596485 7.417822 28 C 6.136799 8.537811 7.935505 11.943775 8.799180 29 C 6.574814 8.974336 8.560635 12.967995 9.573817 30 C 5.854490 8.179338 7.946962 12.750329 9.092494 31 C 4.506585 6.813972 6.585662 11.490556 7.752109 32 H 6.802744 8.040516 7.144890 9.018530 7.253463 33 H 5.688129 7.593710 7.199279 11.311393 8.078089 34 H 2.489414 4.245082 3.229230 7.127262 3.829905 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818110 2.734898 2.724663 4.588570 2.160816 38 H 6.861875 5.068427 4.649419 2.673550 3.405616 39 H 6.185299 5.879613 4.636446 2.673580 3.405810 40 H 3.776280 4.027398 2.685768 4.597589 2.150692 41 H 4.924948 7.180558 6.337320 9.864002 6.984306 42 H 7.639952 10.041080 9.638748 13.993084 10.647233 43 H 6.488288 8.720010 8.631024 13.624691 9.850628 44 H 3.342989 5.069744 4.941463 9.816828 6.063078 45 H 2.571648 3.923346 3.505801 8.053033 4.429471 46 H 2.756881 4.791190 4.174120 8.553934 5.068633 47 H 2.695085 4.494730 4.395860 9.426960 5.581248 48 H 3.437676 5.711743 5.399180 10.229342 6.521010 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086662 9.048547 7.955413 6.740451 27 C 8.739151 9.657220 9.422716 8.216053 7.123670 28 C 10.121059 11.043110 10.790947 9.565942 8.494032 29 C 10.854830 11.875955 11.752528 10.585829 9.433786 30 C 10.305454 11.423963 11.461829 10.391281 9.153600 31 C 8.942492 10.082148 10.175678 9.154084 7.887108 32 H 8.053481 8.508966 8.218414 7.430808 6.913927 33 H 9.089919 10.064523 10.129261 9.234717 8.168131 34 H 5.155134 6.041673 5.872951 4.756761 3.573864 35 H 6.798195 8.069741 8.394608 7.545759 6.169693 36 H 2.924850 4.245389 5.261181 5.279982 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326882 9.130286 8.762110 7.500370 6.509240 42 H 11.934132 12.945659 12.796114 11.610045 10.478227 43 H 11.013412 12.183975 12.307546 11.286131 10.016433 44 H 7.009666 8.170432 8.489813 7.732928 6.498078 45 H 5.364791 6.456121 6.741638 6.029177 4.846683 46 H 6.425425 7.411099 7.280402 6.125331 4.893932 47 H 6.780600 7.934265 8.075966 7.110797 5.798540 48 H 7.825696 8.926545 8.915965 7.805397 6.523565 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463552 6.245178 7.015534 7.070504 33 H 3.044803 3.539024 3.907052 3.884099 3.429568 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742965 4.022186 4.969726 5.021707 4.065966 36 H 7.287384 8.326591 9.605354 10.008499 9.167026 37 H 8.326594 9.166275 10.530238 11.147917 10.474824 38 H 10.060592 10.676162 12.062284 12.863734 12.365129 39 H 8.192031 8.270445 9.572208 10.686524 10.632258 40 H 5.930970 6.198383 7.549217 8.540914 8.353809 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990461 4.917546 4.969186 4.034989 45 H 3.457247 4.471189 5.688342 6.113776 5.417536 46 H 3.347475 3.694250 4.800369 5.516672 5.290036 47 H 4.007626 4.731022 5.656754 5.990225 5.435541 48 H 2.667861 3.178198 3.938768 4.281107 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376456 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966294 4.925184 0.000000 35 H 2.796647 7.125230 4.720379 3.515220 0.000000 36 H 7.805756 8.861683 8.518164 5.285766 5.201912 37 H 9.093299 8.518469 9.255008 5.684163 6.805445 38 H 11.009708 9.277504 10.904822 7.065714 8.938839 39 H 9.467720 7.466173 9.520616 5.037323 8.088524 40 H 7.143602 6.519834 7.581206 2.783105 5.628325 41 H 3.371841 5.124931 4.127984 3.185736 4.516322 42 H 3.388286 7.773948 4.646112 6.937072 6.028469 43 H 2.134547 7.863776 3.942474 6.556776 4.534101 44 H 2.799664 5.165072 2.694384 3.631110 2.580062 45 H 4.099122 4.604426 3.798657 2.526052 3.094574 46 H 4.288520 7.319736 6.177160 2.624147 3.062930 47 H 4.442092 8.545832 6.759372 3.894072 2.514813 48 H 3.111747 7.776598 5.647117 3.725560 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753678 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866684 10.172211 7.450036 5.536428 42 H 11.070709 12.231002 13.937779 11.671736 9.566030 43 H 9.655807 11.097075 13.091922 11.581365 9.260950 44 H 5.955783 7.009140 8.973039 8.261334 6.070380 45 H 4.829084 5.474613 7.277575 6.600934 4.538226 46 H 5.804380 6.861045 8.438311 6.353475 4.009317 47 H 5.388492 6.968885 8.867551 7.527576 5.133086 48 H 6.710694 8.105469 9.918251 8.070918 5.680741 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966495 4.506683 0.000000 45 H 4.552398 7.169195 6.066693 1.778074 0.000000 46 H 3.522735 6.479685 6.126832 4.755436 4.377611 47 H 4.896002 6.910715 6.020192 4.915415 4.848548 48 H 3.518275 5.183661 4.622092 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929475536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000030 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 4.66D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 94. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000000 -0.000003072 -0.000001269 2 9 -0.000001008 -0.000001304 -0.000000264 3 9 0.000001019 0.000002898 0.000000916 4 8 0.000000418 0.000000835 0.000000235 5 7 -0.000002019 0.000000730 0.000000911 6 7 -0.000002125 0.000001474 0.000001105 7 7 -0.000002905 0.000002193 0.000001709 8 7 0.000000660 -0.000000731 -0.000000441 9 7 0.000001239 0.000001273 0.000000146 10 6 -0.000002560 0.000002191 0.000001705 11 6 -0.000002573 0.000001122 0.000001183 12 6 -0.000001375 -0.000000225 0.000000328 13 6 -0.000000053 -0.000000024 0.000000034 14 6 0.000000557 -0.000001072 -0.000000624 15 6 0.000001811 -0.000000919 -0.000000904 16 6 0.000000427 -0.000001552 -0.000000739 17 6 0.000000169 -0.000002742 -0.000001147 18 6 0.000000473 -0.000001483 -0.000000802 19 6 0.000001398 0.000000628 0.000000183 20 6 0.000000600 -0.000000927 -0.000000524 21 6 0.000000200 -0.000001399 -0.000000713 22 6 0.000000196 -0.000000818 -0.000000416 23 6 0.000000877 0.000000251 -0.000000253 24 6 0.000001399 0.000000762 -0.000000303 25 6 0.000001145 0.000000146 -0.000000268 26 6 0.000000004 0.000000415 0.000000175 27 6 0.000000473 0.000001476 0.000000486 28 6 0.000000561 0.000001838 0.000000580 29 6 0.000000060 0.000001186 0.000000486 30 6 -0.000000447 0.000000101 0.000000158 31 6 -0.000000442 -0.000000273 0.000000007 32 1 -0.000002799 0.000002947 0.000002013 33 1 -0.000002591 0.000000812 0.000001053 34 1 0.000000525 0.000000596 0.000000096 35 1 0.000000132 -0.000001720 -0.000000733 36 1 0.000000025 -0.000003332 -0.000001384 37 1 -0.000000260 -0.000002285 -0.000000860 38 1 0.000000056 -0.000001302 -0.000000515 39 1 0.000001872 0.000001562 0.000000145 40 1 0.000001539 0.000000566 -0.000000178 41 1 0.000000865 0.000002029 0.000000602 42 1 0.000000128 0.000001508 0.000000584 43 1 -0.000000810 -0.000000454 0.000000041 44 1 -0.000001834 -0.000000905 0.000000133 45 1 -0.000001516 -0.000000574 0.000000162 46 1 0.000002251 -0.000000190 -0.000000722 47 1 0.000002285 -0.000001627 -0.000001315 48 1 0.000001949 -0.000000611 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001253 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 0.000000050 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 107 193 DE= -3.14D-11 DEPred=-1.14D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00235 0.00304 0.00429 0.00660 0.00718 Eigenvalues --- 0.00743 0.01046 0.01189 0.01619 0.01632 Eigenvalues --- 0.01775 0.01840 0.01976 0.02095 0.02120 Eigenvalues --- 0.02151 0.02155 0.02182 0.02190 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02302 0.02425 0.02466 Eigenvalues --- 0.02505 0.03042 0.03755 0.03840 0.04515 Eigenvalues --- 0.04804 0.05021 0.05225 0.05464 0.05576 Eigenvalues --- 0.05671 0.05942 0.06582 0.07170 0.07292 Eigenvalues --- 0.07687 0.08273 0.08883 0.09414 0.12847 Eigenvalues --- 0.14360 0.14827 0.15542 0.15943 0.15980 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16020 0.16042 0.16232 0.17459 0.17850 Eigenvalues --- 0.19144 0.20148 0.21902 0.21995 0.22278 Eigenvalues --- 0.22917 0.22977 0.23157 0.23812 0.23945 Eigenvalues --- 0.24425 0.24561 0.24711 0.24903 0.25032 Eigenvalues --- 0.25101 0.25428 0.25643 0.25847 0.27635 Eigenvalues --- 0.27858 0.29406 0.30388 0.30999 0.31299 Eigenvalues --- 0.33470 0.33978 0.34321 0.34575 0.34608 Eigenvalues --- 0.34689 0.34817 0.35006 0.35385 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35587 0.35621 Eigenvalues --- 0.35854 0.35979 0.36166 0.36595 0.37466 Eigenvalues --- 0.38963 0.40055 0.40541 0.42560 0.42741 Eigenvalues --- 0.43698 0.43767 0.45697 0.45876 0.45966 Eigenvalues --- 0.46994 0.47046 0.47315 0.47558 0.48083 Eigenvalues --- 0.48582 0.49943 0.50172 0.51686 0.52612 Eigenvalues --- 0.52958 0.53731 0.54455 0.56391 0.60142 Eigenvalues --- 0.64619 0.68035 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.74679950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35079921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 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 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.319169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963081 7.947402 6.664896 2 9 0 -2.011502 10.803159 2.889747 3 9 0 2.350416 9.529455 -0.057398 4 8 0 1.107014 8.410668 4.442209 5 7 0 1.134190 11.170678 5.057513 6 7 0 2.182732 10.901388 5.860923 7 7 0 2.701784 12.555562 4.412720 8 7 0 -0.483066 7.355965 6.490671 9 7 0 3.712711 4.225061 12.039382 10 6 0 3.095515 11.755985 5.439329 11 6 0 1.462253 12.152959 4.199072 12 6 0 -0.086740 10.392941 5.137926 13 6 0 -0.044998 9.172810 4.182697 14 6 0 -1.330256 8.307965 4.366115 15 6 0 -1.303605 7.079392 3.446948 16 6 0 -1.463260 7.860831 5.798741 17 6 0 -2.194725 7.255876 8.035797 18 6 0 -0.876010 7.013131 7.769660 19 6 0 2.938100 4.698342 11.320510 20 6 0 0.107473 6.424451 8.696815 21 6 0 -0.143006 6.372008 10.074291 22 6 0 0.779595 5.803830 10.938402 23 6 0 1.975780 5.285804 10.427677 24 6 0 2.242430 5.340295 9.055342 25 6 0 1.310194 5.907561 8.199284 26 6 0 0.061074 9.664473 2.744108 27 6 0 1.175281 9.353169 1.965811 28 6 0 1.265827 9.842492 0.671810 29 6 0 0.286632 10.641023 0.103427 30 6 0 -0.829852 10.957631 0.870891 31 6 0 -0.920230 10.467516 2.162857 32 1 0 4.075938 11.808744 5.890970 33 1 0 0.774609 12.537112 3.457961 34 1 0 0.973770 7.975259 5.303785 35 1 0 -2.195507 8.928265 4.118776 36 1 0 -2.751246 7.051336 8.938341 37 1 0 -1.057115 6.792539 10.479333 38 1 0 0.584381 5.766363 12.004035 39 1 0 3.171436 4.937564 8.667897 40 1 0 1.505844 5.947258 7.134022 41 1 0 1.965593 8.736355 2.373608 42 1 0 0.399995 11.002652 -0.911411 43 1 0 -1.629124 11.578449 0.483694 44 1 0 -0.934998 11.038178 4.903698 45 1 0 -0.171301 10.052913 6.171596 46 1 0 -0.415679 6.478948 3.655528 47 1 0 -2.191475 6.465215 3.611179 48 1 0 -1.283150 7.386037 2.398778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828313 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660540 4.226026 4.800437 0.000000 5 N 5.455348 3.837924 5.507734 2.827896 0.000000 6 N 5.987637 5.140927 6.077569 3.061634 1.348119 7 N 7.641868 5.254087 5.409505 4.441206 2.188838 8 N 2.555509 5.214011 7.458544 2.799455 4.384232 9 N 9.343828 12.639376 13.278725 9.056821 10.180220 10 C 7.260435 5.787044 5.977175 4.017404 2.082106 11 C 6.584116 3.950097 5.078302 3.766969 1.345147 12 C 4.072547 2.987858 5.803165 2.416294 1.449831 13 C 4.022207 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882759 2.440620 3.840137 15 C 3.723237 3.831192 5.624510 2.928127 5.027464 16 C 1.734123 4.173740 7.184900 2.957839 4.272148 17 C 1.716959 6.252889 9.556530 5.014868 5.939489 18 C 2.539534 6.282293 8.832019 4.117939 5.355543 19 C 8.188716 11.525846 12.375048 8.027781 9.185334 20 C 3.984517 7.575301 9.555527 4.800606 6.068389 21 C 4.696665 8.645464 10.901273 6.118745 7.058791 22 C 6.071686 9.877467 11.715604 7.007377 7.969545 23 C 6.755366 10.156772 11.317497 6.807742 8.011160 24 C 6.293535 9.271105 10.030092 5.656620 7.155711 25 C 4.977567 7.949322 9.075956 4.519119 6.132056 26 C 5.240842 2.369259 3.620463 2.355751 2.961769 27 C 6.417447 3.621010 2.346358 2.650569 3.586593 28 C 7.575758 4.072224 1.343901 4.036242 4.584298 29 C 7.801866 3.615423 2.349607 4.946973 5.053895 30 C 6.868963 2.344342 3.607701 4.795079 4.629325 31 C 5.549106 1.353477 4.062833 3.679102 3.618579 32 H 8.065775 6.861157 6.599672 4.739235 3.123406 33 H 6.732028 3.330447 4.887425 4.255207 2.134246 34 H 4.165597 4.768275 5.749170 0.974499 3.208908 35 H 2.834430 2.249355 6.202199 3.358447 4.122684 36 H 2.452827 7.156038 10.634441 6.078582 6.864868 37 H 4.417730 8.636999 11.407220 6.614277 7.305208 38 H 6.771101 10.732109 12.757660 8.027870 8.818338 39 H 7.120635 9.729083 9.893953 5.846428 7.485784 40 H 4.918531 7.346112 8.078488 3.670601 5.633306 41 H 6.582510 4.511692 2.585901 2.263259 3.717594 42 H 8.834323 4.505986 2.589167 5.989950 6.016255 43 H 7.291859 2.556634 4.508647 5.761175 5.359291 44 H 4.094855 2.295669 6.138621 3.359553 2.079124 45 H 3.531368 3.836632 6.740433 2.705890 2.048142 46 H 4.207364 4.672458 5.544609 2.582441 5.136145 47 H 3.481012 4.401206 6.593694 3.918601 5.940818 48 H 4.619206 3.528211 4.881582 3.307320 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480299 6.441813 0.000000 9 N 9.224290 11.339541 7.628585 0.000000 10 C 1.319565 1.359512 5.768166 10.032769 0.000000 11 C 2.201651 1.320671 5.660993 11.374822 2.088868 12 C 2.435517 3.602599 3.348166 10.005432 3.474979 13 C 3.281342 4.363569 2.969776 10.016392 4.256141 14 C 4.615341 5.856757 2.477452 10.048913 5.712100 15 C 5.708719 6.853051 3.164494 10.350872 6.722527 16 C 4.747853 6.427219 1.301705 8.885668 6.006982 17 C 6.097701 8.073980 2.308074 7.753214 7.414801 18 C 5.302614 7.401905 1.381215 6.860045 6.610455 19 C 8.297918 10.464670 6.488042 1.157927 9.188221 20 C 5.691393 7.916720 2.466481 5.385890 6.925668 21 C 6.608843 8.853393 3.731776 4.830892 7.807567 22 C 7.330394 9.584635 4.877064 3.508253 8.428015 23 C 7.241053 9.463413 5.082471 2.596093 8.246252 24 C 6.413550 8.592149 4.250741 3.508557 7.413797 25 C 5.582791 7.776278 2.869323 4.832106 6.708859 26 C 3.968114 4.256291 4.434188 11.372061 4.565794 27 C 4.310897 4.309628 5.216636 11.585028 4.639628 28 C 5.374836 4.839125 6.565103 12.913731 5.453297 29 C 6.067269 5.297965 7.223636 13.977468 6.132277 30 C 5.829172 5.250752 6.683875 13.809329 6.075895 31 C 4.846887 4.747716 5.348162 12.568936 5.340565 32 H 2.099626 2.152036 6.400891 9.769706 1.080737 33 H 3.229959 2.150793 6.133788 12.302985 3.150014 34 H 3.214688 4.975862 1.978534 8.181323 4.337518 35 H 5.108548 6.101406 3.321214 10.943636 6.142864 36 H 6.974061 8.972920 3.350899 7.706297 8.280183 37 H 6.979180 9.173089 4.068957 5.637104 8.202547 38 H 8.164620 10.402148 5.836391 3.487594 9.234540 39 H 6.665120 8.738478 4.893298 3.488202 7.544553 40 H 5.159686 7.246064 2.520738 5.647901 6.256225 41 H 4.110461 4.391617 4.985139 10.808857 4.448993 42 H 7.003778 6.004676 8.298730 14.987757 6.940117 43 H 6.625953 5.928639 7.431459 14.701750 6.849237 44 H 3.264235 3.971109 4.035023 10.905858 4.128824 45 H 2.521487 4.196608 2.733593 9.136756 3.756163 46 H 5.583321 6.871474 2.968457 9.613149 6.584645 47 H 6.623795 7.853584 3.464617 10.531491 7.699782 48 H 6.029633 6.830787 4.169487 11.308918 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827242 3.914049 2.551043 1.534591 0.000000 16 C 5.435065 2.956867 2.518800 1.506664 2.483358 17 C 7.216326 4.762608 4.810649 3.914175 4.677903 18 C 6.680898 4.355696 4.268618 3.669749 4.344315 19 C 10.414620 8.933222 8.936896 8.922547 9.254968 20 C 7.408166 5.334072 5.287154 4.936563 5.475509 21 C 8.397288 6.367007 6.524185 6.143352 6.765284 22 C 9.284181 7.446879 7.594046 7.342828 7.879636 23 C 9.285314 7.636642 7.628377 7.536967 7.918453 24 C 8.402644 6.804441 6.607811 6.600000 6.859512 25 C 7.418208 5.607314 5.350829 5.237089 5.548858 26 C 3.205119 2.506567 1.523982 2.531170 3.006489 27 C 3.592858 3.568772 2.536965 3.623759 3.675419 28 C 4.221187 4.698789 3.806975 4.768889 4.683812 29 C 4.521322 5.054417 4.348111 5.121328 5.137432 30 C 4.214184 4.367915 3.843129 4.414490 4.679877 31 C 3.558528 3.090518 2.553830 3.112255 3.643522 32 H 3.132467 4.460881 5.181550 6.618729 7.568323 33 H 1.081515 2.856864 3.537729 4.810497 5.840018 34 H 4.348814 2.645256 1.931025 2.509672 3.071947 35 H 4.876916 2.762398 2.165313 1.092982 2.159902 36 H 8.138845 5.719185 5.868610 4.950109 5.679071 37 H 8.632670 6.514227 6.807180 6.304170 7.042548 38 H 10.123078 8.306568 8.554141 8.274261 8.860715 39 H 8.657576 7.268944 6.956995 7.080265 7.202203 40 H 6.864878 5.126872 4.638924 4.612777 4.771713 41 H 3.906259 3.820707 2.739666 3.875077 3.819063 42 H 5.344964 6.099437 5.431047 6.173118 6.106514 43 H 4.867311 5.044428 4.688196 5.085134 5.397069 44 H 2.736065 1.091209 2.188959 2.810567 4.234381 45 H 3.312030 1.091441 2.178590 2.765462 4.188991 46 H 6.001372 4.198219 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788078 4.239788 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608798 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715930 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789798 24 C 5.539918 4.939358 3.765106 2.455004 2.421152 25 C 4.155709 3.758874 2.487237 3.722142 1.400446 26 C 3.861023 6.236340 5.758812 10.319612 6.777508 27 C 4.886750 7.252607 6.585457 10.596478 7.417818 28 C 6.136800 8.537816 7.935504 11.943767 8.799176 29 C 6.574815 8.974344 8.560635 12.967987 9.573813 30 C 5.854492 8.179349 7.946963 12.750321 9.092491 31 C 4.506588 6.813985 6.585664 11.490548 7.752107 32 H 6.802738 8.040529 7.144870 9.018448 7.253420 33 H 5.688138 7.593746 7.199282 11.311352 8.078075 34 H 2.489416 4.245087 3.229229 7.127255 3.829900 35 H 2.120821 4.259101 4.328714 9.803629 5.703617 36 H 3.488736 1.079879 2.209928 6.601512 2.936595 37 H 4.818106 2.734905 2.724662 4.588571 2.160815 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185302 5.879609 4.636446 2.673580 3.405810 40 H 3.776283 4.027392 2.685768 4.597589 2.150692 41 H 4.924948 7.180560 6.337317 9.863994 6.984301 42 H 7.639953 10.041087 9.638748 13.993076 10.647230 43 H 6.488291 8.720023 8.631026 13.624683 9.850626 44 H 3.343006 5.069789 4.941479 9.816816 6.063082 45 H 2.571653 3.923379 3.505809 8.053019 4.429468 46 H 2.756881 4.791177 4.174128 8.553967 5.068653 47 H 2.695082 4.494708 4.395865 9.426991 5.581265 48 H 3.437676 5.711733 5.399185 10.229367 6.521023 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038256 9.086654 9.048540 7.955407 6.740447 27 C 8.739145 9.657213 9.422709 8.216046 7.123665 28 C 10.121053 11.043102 10.790939 9.565936 8.494028 29 C 10.854825 11.875948 11.752520 10.585823 9.433782 30 C 10.305449 11.423956 11.461822 10.391276 9.153597 31 C 8.942486 10.082141 10.175671 9.154079 7.887105 32 H 8.053432 8.508904 8.218341 7.430736 6.913871 33 H 9.089904 10.064497 10.129226 9.234682 8.168105 34 H 5.155127 6.041665 5.872943 4.756755 3.573859 35 H 6.798189 8.069735 8.394605 7.545760 6.169695 36 H 2.924856 4.245392 5.261178 5.279976 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130279 8.762103 7.500362 6.509234 42 H 11.934126 12.945652 12.796107 11.610039 10.478223 43 H 11.013407 12.183968 12.307539 11.286126 10.016431 44 H 7.009666 8.170427 8.489804 7.732921 6.498077 45 H 5.364782 6.456109 6.741625 6.029167 4.846678 46 H 6.425443 7.411122 7.280431 6.125363 4.893960 47 H 6.780614 7.934285 8.075993 7.110828 5.798566 48 H 7.825706 8.926560 8.915987 7.805422 6.523587 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463564 6.245198 7.015559 7.070528 33 H 3.044795 3.539003 3.907033 3.884093 3.429576 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742968 4.022190 4.969730 5.021711 4.065968 36 H 7.287396 8.326597 9.605360 10.008509 9.167041 37 H 8.326587 9.166268 10.530231 11.147911 10.474817 38 H 10.060584 10.676154 12.062276 12.863725 12.365121 39 H 8.192026 8.270439 9.572202 10.686519 10.632253 40 H 5.930969 6.198380 7.549214 8.540912 8.353809 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917537 4.969177 4.034982 45 H 3.457247 4.471191 5.688344 6.113776 5.417535 46 H 3.347468 3.694244 4.800360 5.516659 5.290022 47 H 4.007623 4.731022 5.656751 5.990218 5.435531 48 H 2.667857 3.178200 3.938766 4.281097 3.911036 31 32 33 34 35 31 C 0.000000 32 H 6.376474 0.000000 33 H 2.972037 4.165193 0.000000 34 H 4.434412 4.966271 4.925164 0.000000 35 H 2.796649 7.125227 4.720386 3.515222 0.000000 36 H 7.805773 8.861707 8.518213 5.285771 5.201914 37 H 9.093293 8.518429 9.254999 5.684155 6.805435 38 H 11.009699 9.277440 10.904797 7.065705 8.938831 39 H 9.467716 7.466094 9.520575 5.037318 8.088527 40 H 7.143602 6.519784 7.581181 2.783102 5.628331 41 H 3.371841 5.124936 4.127956 3.185736 4.516326 42 H 3.388286 7.773978 4.646107 6.937073 6.028473 43 H 2.134547 7.863804 3.942490 6.556776 4.534103 44 H 2.799658 5.165072 2.694386 3.631107 2.580062 45 H 4.099120 4.604426 3.798659 2.526050 3.094562 46 H 4.288509 7.319737 6.177149 2.624170 3.062930 47 H 4.442085 8.545831 6.759369 3.894089 2.514814 48 H 3.111733 7.776604 5.647107 3.725578 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304715 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753668 4.298181 4.959721 2.479204 0.000000 41 H 8.257335 8.866677 10.172203 7.450030 5.536423 42 H 11.070719 12.230996 13.937770 11.671731 9.566028 43 H 9.655825 11.097068 13.091913 11.581360 9.260950 44 H 5.955838 7.009141 8.973033 8.261324 6.070380 45 H 4.829126 5.474605 7.277561 6.600924 4.538224 46 H 5.804362 6.861056 8.438333 6.353511 4.009348 47 H 5.388463 6.968891 8.867570 7.527611 5.133115 48 H 6.710678 8.105473 9.918264 8.070948 5.680766 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966487 4.506678 0.000000 45 H 4.552401 7.169196 6.066691 1.778074 0.000000 46 H 3.522734 6.479671 6.126817 4.755439 4.377618 47 H 4.896006 6.910707 6.020180 4.915418 4.848548 48 H 3.518284 5.183651 4.622074 4.442293 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358989 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928784641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000046 -0.000010 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 3.22D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000106 -0.000002887 -0.000001239 2 9 -0.000000941 -0.000001349 -0.000000305 3 9 0.000001096 0.000002890 0.000000868 4 8 0.000000523 0.000000823 0.000000261 5 7 -0.000001973 0.000000770 0.000000709 6 7 -0.000002020 0.000001405 0.000001388 7 7 -0.000002978 0.000002174 0.000001707 8 7 0.000000583 -0.000000987 -0.000000687 9 7 0.000001372 0.000001213 0.000000120 10 6 -0.000002632 0.000002235 0.000001550 11 6 -0.000002498 0.000001297 0.000001257 12 6 -0.000001513 -0.000000372 0.000000257 13 6 -0.000000228 -0.000000011 0.000000053 14 6 0.000000529 -0.000001103 -0.000000586 15 6 0.000001795 -0.000000832 -0.000000872 16 6 0.000000420 -0.000001489 -0.000000782 17 6 0.000000154 -0.000002550 -0.000001121 18 6 0.000000422 -0.000001573 -0.000000651 19 6 0.000000924 0.000000861 0.000000023 20 6 0.000000622 -0.000000929 -0.000000595 21 6 0.000000171 -0.000001452 -0.000000559 22 6 0.000000359 -0.000000902 -0.000000435 23 6 0.000001082 0.000000160 -0.000000254 24 6 0.000001371 0.000000713 -0.000000040 25 6 0.000001285 0.000000156 -0.000000311 26 6 -0.000000005 0.000000390 0.000000111 27 6 0.000000497 0.000001466 0.000000491 28 6 0.000000495 0.000001862 0.000000675 29 6 0.000000083 0.000001205 0.000000421 30 6 -0.000000436 0.000000104 0.000000211 31 6 -0.000000523 -0.000000256 0.000000040 32 1 -0.000002825 0.000002935 0.000002008 33 1 -0.000002553 0.000000822 0.000001095 34 1 0.000000475 0.000000544 0.000000051 35 1 0.000000146 -0.000001763 -0.000000754 36 1 0.000000039 -0.000003271 -0.000001355 37 1 -0.000000269 -0.000002271 -0.000000856 38 1 0.000000035 -0.000001282 -0.000000544 39 1 0.000001841 0.000001573 0.000000113 40 1 0.000001548 0.000000573 -0.000000193 41 1 0.000000857 0.000002029 0.000000593 42 1 0.000000123 0.000001512 0.000000588 43 1 -0.000000819 -0.000000460 0.000000039 44 1 -0.000001853 -0.000000921 0.000000200 45 1 -0.000001475 -0.000000570 0.000000171 46 1 0.000002304 -0.000000211 -0.000000721 47 1 0.000002332 -0.000001625 -0.000001327 48 1 0.000001951 -0.000000643 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000051 Search for a local minimum. Step number 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= 4.05D-11 DEPred=-2.32D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00235 0.00304 0.00429 0.00660 0.00718 Eigenvalues --- 0.00743 0.01046 0.01189 0.01619 0.01632 Eigenvalues --- 0.01775 0.01840 0.01976 0.02095 0.02120 Eigenvalues --- 0.02151 0.02155 0.02182 0.02190 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02302 0.02425 0.02466 Eigenvalues --- 0.02505 0.03042 0.03755 0.03840 0.04515 Eigenvalues --- 0.04804 0.05021 0.05225 0.05464 0.05576 Eigenvalues --- 0.05671 0.05942 0.06582 0.07170 0.07292 Eigenvalues --- 0.07687 0.08273 0.08883 0.09414 0.12847 Eigenvalues --- 0.14360 0.14827 0.15542 0.15943 0.15980 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16020 0.16042 0.16232 0.17459 0.17850 Eigenvalues --- 0.19144 0.20148 0.21902 0.21995 0.22278 Eigenvalues --- 0.22917 0.22977 0.23157 0.23812 0.23945 Eigenvalues --- 0.24425 0.24561 0.24711 0.24903 0.25032 Eigenvalues --- 0.25101 0.25428 0.25643 0.25847 0.27635 Eigenvalues --- 0.27858 0.29406 0.30388 0.30999 0.31299 Eigenvalues --- 0.33470 0.33978 0.34321 0.34575 0.34608 Eigenvalues --- 0.34689 0.34817 0.35006 0.35385 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35587 0.35621 Eigenvalues --- 0.35854 0.35979 0.36166 0.36595 0.37466 Eigenvalues --- 0.38963 0.40055 0.40541 0.42560 0.42741 Eigenvalues --- 0.43698 0.43767 0.45697 0.45876 0.45966 Eigenvalues --- 0.46994 0.47046 0.47315 0.47558 0.48083 Eigenvalues --- 0.48582 0.49943 0.50172 0.51686 0.52612 Eigenvalues --- 0.52958 0.53731 0.54455 0.56391 0.60142 Eigenvalues --- 0.64619 0.68035 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.01987036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35079918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91253 0.00000 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0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000115 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.288122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.947443 6.664909 2 9 0 -2.011501 10.803151 2.889743 3 9 0 2.350423 9.529457 -0.057395 4 8 0 1.107018 8.410669 4.442211 5 7 0 1.134181 11.170685 5.057508 6 7 0 2.182728 10.901401 5.860914 7 7 0 2.701762 12.555583 4.412713 8 7 0 -0.483067 7.355954 6.490668 9 7 0 3.712703 4.225032 12.039373 10 6 0 3.095504 11.756005 5.439317 11 6 0 1.462233 12.152972 4.199070 12 6 0 -0.086743 10.392939 5.137925 13 6 0 -0.044996 9.172808 4.182696 14 6 0 -1.330251 8.307959 4.366114 15 6 0 -1.303592 7.079381 3.446953 16 6 0 -1.463257 7.860834 5.798742 17 6 0 -2.194714 7.255915 8.035810 18 6 0 -0.876007 7.013140 7.769665 19 6 0 2.938092 4.698318 11.320505 20 6 0 0.107472 6.424449 8.696817 21 6 0 -0.143006 6.372005 10.074293 22 6 0 0.779593 5.803820 10.938402 23 6 0 1.975774 5.285787 10.427674 24 6 0 2.242423 5.340279 9.055339 25 6 0 1.310189 5.907553 8.199283 26 6 0 0.061077 9.664470 2.744107 27 6 0 1.175286 9.353168 1.965812 28 6 0 1.265833 9.842492 0.671812 29 6 0 0.286637 10.641022 0.103427 30 6 0 -0.829848 10.957627 0.870889 31 6 0 -0.920228 10.467511 2.162855 32 1 0 4.075929 11.808771 5.890953 33 1 0 0.774582 12.537123 3.457964 34 1 0 0.973771 7.975253 5.303783 35 1 0 -2.195504 8.928254 4.118769 36 1 0 -2.751232 7.051397 8.938361 37 1 0 -1.057112 6.792539 10.479337 38 1 0 0.584379 5.766351 12.004034 39 1 0 3.171427 4.937544 8.667892 40 1 0 1.505839 5.947252 7.134022 41 1 0 1.965598 8.736355 2.373609 42 1 0 0.400001 11.002652 -0.911410 43 1 0 -1.629121 11.578444 0.483692 44 1 0 -0.935007 11.038170 4.903701 45 1 0 -0.171298 10.052909 6.171595 46 1 0 -0.415664 6.478943 3.655538 47 1 0 -2.191460 6.465201 3.611185 48 1 0 -1.283136 7.386021 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828294 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660534 4.226026 4.800438 0.000000 5 N 5.455317 3.837917 5.507732 2.827900 0.000000 6 N 5.987612 5.140921 6.077560 3.061636 1.348120 7 N 7.641835 5.254075 5.409505 4.441215 2.188838 8 N 2.555509 5.214013 7.458547 2.799459 4.384246 9 N 9.343829 12.639379 13.278725 9.056822 10.180241 10 C 7.260408 5.787034 5.977165 4.017409 2.082106 11 C 6.584081 3.950086 5.078308 3.766979 1.345147 12 C 4.072515 2.987857 5.803165 2.416294 1.449831 13 C 4.022194 2.863021 4.882992 1.405468 2.479369 14 C 2.842626 2.978214 5.882759 2.440620 3.840138 15 C 3.723256 3.831199 5.624514 2.928124 5.027464 16 C 1.734123 4.173737 7.184901 2.957839 4.272145 17 C 1.716959 6.252876 9.556529 5.014863 5.939466 18 C 2.539534 6.282290 8.832020 4.117939 5.355542 19 C 8.188716 11.525849 12.375050 8.027783 9.185355 20 C 3.984517 7.575301 9.555529 4.800607 6.068398 21 C 4.696664 8.645466 10.901275 6.118747 7.058801 22 C 6.071686 9.877471 11.715607 7.007379 7.969560 23 C 6.755367 10.156775 11.317499 6.807745 8.011179 24 C 6.293536 9.271106 10.030095 5.656623 7.155731 25 C 4.977569 7.949322 9.075958 4.519121 6.132070 26 C 5.240832 2.369259 3.620463 2.355752 2.961767 27 C 6.417441 3.621010 2.346358 2.650570 3.586592 28 C 7.575753 4.072224 1.343901 4.036242 4.584295 29 C 7.801859 3.615423 2.349607 4.946973 5.053889 30 C 6.868952 2.344342 3.607701 4.795080 4.629318 31 C 5.549093 1.353477 4.062834 3.679102 3.618573 32 H 8.065751 6.861147 6.599658 4.739238 3.123406 33 H 6.731990 3.330434 4.887441 4.255218 2.134246 34 H 4.165591 4.768275 5.749170 0.974498 3.208920 35 H 2.834427 2.249356 6.202197 3.358447 4.122685 36 H 2.452826 7.156021 10.634439 6.078576 6.864837 37 H 4.417729 8.637001 11.407223 6.614279 7.305214 38 H 6.771101 10.732113 12.757663 8.027872 8.818352 39 H 7.120636 9.729085 9.893955 5.846431 7.485806 40 H 4.918533 7.346111 8.078490 3.670603 5.633320 41 H 6.582506 4.511691 2.585901 2.263259 3.717598 42 H 8.834317 4.505986 2.589167 5.989950 6.016248 43 H 7.291847 2.556634 4.508647 5.761175 5.359282 44 H 4.094811 2.295670 6.138627 3.359554 2.079124 45 H 3.531335 3.836635 6.740431 2.705885 2.048143 46 H 4.207384 4.672464 5.544615 2.582437 5.136145 47 H 3.481042 4.401213 6.593698 3.918598 5.940818 48 H 4.619222 3.528221 4.881586 3.307317 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480318 6.441830 0.000000 9 N 9.224320 11.339578 7.628584 0.000000 10 C 1.319565 1.359512 5.768185 10.032808 0.000000 11 C 2.201651 1.320671 5.661006 11.374849 2.088868 12 C 2.435517 3.602599 3.348173 10.005441 3.474979 13 C 3.281342 4.363571 2.969781 10.016394 4.256142 14 C 4.615344 5.856758 2.477451 10.048910 5.712101 15 C 5.708719 6.853054 3.164483 10.350855 6.722528 16 C 4.747854 6.427218 1.301705 8.885668 6.006983 17 C 6.097684 8.073958 2.308074 7.753216 7.414783 18 C 5.302619 7.401907 1.381215 6.860045 6.610461 19 C 8.297948 10.464705 6.488042 1.157927 9.188259 20 C 5.691408 7.916735 2.466481 5.385890 6.925687 21 C 6.608860 8.853408 3.731778 4.830893 7.807587 22 C 7.330417 9.584658 4.877065 3.508254 8.428042 23 C 7.241081 9.463443 5.082471 2.596093 8.246286 24 C 6.413578 8.592182 4.250739 3.508555 7.413832 25 C 5.582814 7.776303 2.869321 4.832105 6.708887 26 C 3.968109 4.256289 4.434191 11.372063 4.565788 27 C 4.310891 4.309630 5.216639 11.585029 4.639623 28 C 5.374827 4.839121 6.565105 12.913732 5.453287 29 C 6.067258 5.297954 7.223639 13.977470 6.132262 30 C 5.829162 5.250738 6.683877 13.809331 6.075881 31 C 4.846880 4.747707 5.348164 12.568938 5.340555 32 H 2.099626 2.152036 6.400912 9.769754 1.080737 33 H 3.229959 2.150793 6.133799 12.303008 3.150013 34 H 3.214702 4.975880 1.978536 8.181325 4.337535 35 H 5.108551 6.101404 3.321215 10.943637 6.142865 36 H 6.974036 8.972887 3.350899 7.706301 8.280156 37 H 6.979193 9.173098 4.068961 5.637104 8.202562 38 H 8.164642 10.402170 5.836393 3.487596 9.234567 39 H 6.665151 8.738516 4.893295 3.488200 7.544593 40 H 5.159707 7.246089 2.520733 5.647899 6.256251 41 H 4.110458 4.391627 4.985142 10.808857 4.448993 42 H 7.003766 6.004663 8.298733 14.987758 6.940101 43 H 6.625942 5.928621 7.431462 14.701753 6.849221 44 H 3.264236 3.971108 4.035024 10.905864 4.128824 45 H 2.521488 4.196608 2.733601 9.136763 3.756163 46 H 5.583320 6.871478 2.968443 9.613127 6.584646 47 H 6.623796 7.853587 3.464602 10.531469 7.699784 48 H 6.029633 6.830791 4.169478 11.308901 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956861 2.518798 1.506664 2.483359 17 C 7.216301 4.762583 4.810640 3.914175 4.677913 18 C 6.680897 4.355689 4.268616 3.669748 4.344312 19 C 10.414646 8.933231 8.936900 8.922545 9.254953 20 C 7.408176 5.334073 5.287155 4.936562 5.475500 21 C 8.397298 6.367009 6.524187 6.143352 6.765277 22 C 9.284197 7.446884 7.594049 7.342828 7.879627 23 C 9.285336 7.636650 7.628381 7.536965 7.918440 24 C 8.402668 6.804448 6.607814 6.599997 6.859496 25 C 7.418226 5.607318 5.350830 5.237085 5.548845 26 C 3.205121 2.506567 1.523982 2.531170 3.006492 27 C 3.592866 3.568773 2.536965 3.623759 3.675421 28 C 4.221190 4.698789 3.806975 4.768890 4.683816 29 C 4.521318 5.054417 4.348111 5.121329 5.137439 30 C 4.214176 4.367914 3.843129 4.414492 4.679885 31 C 3.558521 3.090518 2.553830 3.112256 3.643529 32 H 3.132467 4.460882 5.181550 6.618731 7.568323 33 H 1.081515 2.856865 3.537734 4.810498 5.840024 34 H 4.348829 2.645260 1.931025 2.509669 3.071936 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138810 5.719154 5.868598 4.950109 5.679085 37 H 8.632675 6.514228 6.807183 6.304173 7.042546 38 H 10.123093 8.306574 8.554144 8.274262 8.860707 39 H 8.657604 7.268952 6.956997 7.080261 7.202184 40 H 6.864897 5.126875 4.638925 4.612772 4.771697 41 H 3.906272 3.820708 2.739667 3.875077 3.819062 42 H 5.344958 6.099436 5.431047 6.173119 6.106522 43 H 4.867298 5.044427 4.688195 5.085135 5.397079 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091441 2.178589 2.765464 4.188990 46 H 6.001378 4.198217 2.769873 2.164876 1.091994 47 H 6.785707 4.710403 3.502152 2.169644 1.092016 48 H 5.788084 4.239790 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024271 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774170 2.455047 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765106 2.455004 2.421152 25 C 4.155708 3.758877 2.487237 3.722142 1.400446 26 C 3.861022 6.236333 5.758811 10.319616 6.777509 27 C 4.886750 7.252603 6.585457 10.596480 7.417820 28 C 6.136800 8.537812 7.935504 11.943770 8.799177 29 C 6.574815 8.974339 8.560635 12.967990 9.573815 30 C 5.854491 8.179341 7.946962 12.750325 9.092492 31 C 4.506586 6.813976 6.585662 11.490551 7.752108 32 H 6.802741 8.040514 7.144879 9.018494 7.253443 33 H 5.688132 7.593718 7.199277 11.311374 8.078081 34 H 2.489414 4.245082 3.229228 7.127258 3.829902 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818109 2.734900 2.724663 4.588571 2.160816 38 H 6.861874 5.068428 4.649419 2.673550 3.405616 39 H 6.185300 5.879612 4.636446 2.673580 3.405810 40 H 3.776281 4.027396 2.685768 4.597589 2.150692 41 H 4.924948 7.180558 6.337318 9.863996 6.984303 42 H 7.639953 10.041082 9.638747 13.993079 10.647231 43 H 6.488289 8.720014 8.631024 13.624687 9.850626 44 H 3.342994 5.069755 4.941466 9.816821 6.063077 45 H 2.571648 3.923352 3.505800 8.053025 4.429467 46 H 2.756882 4.791189 4.174125 8.553947 5.068642 47 H 2.695084 4.494724 4.395862 9.426971 5.581254 48 H 3.437676 5.711741 5.399182 10.229352 6.521016 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086658 9.048543 7.955409 6.740449 27 C 8.739147 9.657216 9.422711 8.216049 7.123667 28 C 10.121055 11.043105 10.790942 9.565938 8.494029 29 C 10.854827 11.875951 11.752523 10.585825 9.433784 30 C 10.305451 11.423959 11.461825 10.391278 9.153598 31 C 8.942489 10.082144 10.175674 9.154081 7.887106 32 H 8.053457 8.508937 8.218382 7.430778 6.913904 33 H 9.089910 10.064510 10.129245 9.234702 8.168120 34 H 5.155130 6.041669 5.872947 4.756757 3.573861 35 H 6.798193 8.069739 8.394606 7.545759 6.169694 36 H 2.924852 4.245390 5.261180 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130281 8.762105 7.500365 6.509236 42 H 11.934128 12.945655 12.796110 11.610041 10.478225 43 H 11.013409 12.183971 12.307542 11.286128 10.016432 44 H 7.009663 8.170427 8.489807 7.732924 6.498076 45 H 5.364784 6.456113 6.741630 6.029171 4.846679 46 H 6.425433 7.411109 7.280414 6.125343 4.893943 47 H 6.780606 7.934273 8.075976 7.110807 5.798548 48 H 7.825701 8.926551 8.915974 7.805407 6.523574 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463556 6.245185 7.015542 7.070512 33 H 3.044802 3.539018 3.907046 3.884097 3.429571 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969728 5.021710 4.065968 36 H 7.287387 8.326592 9.605356 10.008502 9.167030 37 H 8.326590 9.166271 10.530234 11.147914 10.474820 38 H 10.060587 10.676157 12.062279 12.863729 12.365124 39 H 8.192028 8.270441 9.572204 10.686521 10.632255 40 H 5.930969 6.198381 7.549215 8.540913 8.353809 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034987 45 H 3.457247 4.471190 5.688342 6.113775 5.417535 46 H 3.347472 3.694248 4.800366 5.516668 5.290031 47 H 4.007626 4.731024 5.656756 5.990226 5.435540 48 H 2.667862 3.178202 3.938771 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972034 4.165192 0.000000 34 H 4.434412 4.966287 4.925178 0.000000 35 H 2.796648 7.125229 4.720382 3.515220 0.000000 36 H 7.805760 8.861683 8.518175 5.285766 5.201912 37 H 9.093296 8.518447 9.255000 5.684158 6.805442 38 H 11.009703 9.277473 10.904808 7.065709 8.938836 39 H 9.467718 7.466141 9.520599 5.037320 8.088525 40 H 7.143602 6.519815 7.581197 2.783103 5.628327 41 H 3.371841 5.124934 4.127976 3.185736 4.516323 42 H 3.388286 7.773958 4.646110 6.937072 6.028472 43 H 2.134547 7.863786 3.942480 6.556776 4.534102 44 H 2.799663 5.165072 2.694385 3.631109 2.580061 45 H 4.099121 4.604426 3.798658 2.526051 3.094569 46 H 4.288515 7.319737 6.177157 2.624154 3.062930 47 H 4.442091 8.545832 6.759373 3.894077 2.514814 48 H 3.111743 7.776603 5.647116 3.725568 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753676 4.298181 4.959722 2.479203 0.000000 41 H 8.257332 8.866680 10.172206 7.450032 5.536425 42 H 11.070712 12.230999 13.937774 11.671733 9.566029 43 H 9.655813 11.097071 13.091917 11.581362 9.260950 44 H 5.955796 7.009136 8.973033 8.261329 6.070379 45 H 4.829092 5.474606 7.277566 6.600929 4.538224 46 H 5.804377 6.861051 8.438321 6.353489 4.009329 47 H 5.388485 6.968888 8.867558 7.527587 5.133095 48 H 6.710691 8.105471 9.918256 8.070929 5.680751 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966492 4.506681 0.000000 45 H 4.552399 7.169195 6.066692 1.778073 0.000000 46 H 3.522734 6.479681 6.126827 4.755437 4.377613 47 H 4.896005 6.910716 6.020191 4.915416 4.848547 48 H 3.518282 5.183661 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930746680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000028 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 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2415 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2099 289. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000016 -0.000003006 -0.000001235 2 9 -0.000001026 -0.000001296 -0.000000245 3 9 0.000000980 0.000002903 0.000000935 4 8 0.000000359 0.000000905 0.000000164 5 7 -0.000002064 0.000000728 0.000001069 6 7 -0.000002150 0.000001424 0.000000929 7 7 -0.000002830 0.000002182 0.000001733 8 7 0.000000630 -0.000000774 -0.000000402 9 7 0.000001239 0.000001269 0.000000224 10 6 -0.000002618 0.000002257 0.000001768 11 6 -0.000002565 0.000001013 0.000001155 12 6 -0.000001300 -0.000000122 0.000000325 13 6 0.000000007 -0.000000030 -0.000000010 14 6 0.000000559 -0.000001112 -0.000000634 15 6 0.000001872 -0.000000879 -0.000000886 16 6 0.000000440 -0.000001606 -0.000000719 17 6 0.000000158 -0.000002750 -0.000001183 18 6 0.000000466 -0.000001453 -0.000000827 19 6 0.000001118 0.000000805 -0.000000242 20 6 0.000000620 -0.000000911 -0.000000542 21 6 0.000000230 -0.000001464 -0.000000676 22 6 0.000000520 -0.000000926 -0.000000549 23 6 0.000000945 0.000000198 -0.000000068 24 6 0.000001365 0.000000727 0.000000049 25 6 0.000001188 0.000000160 -0.000000227 26 6 -0.000000001 0.000000397 0.000000202 27 6 0.000000486 0.000001494 0.000000474 28 6 0.000000578 0.000001840 0.000000568 29 6 0.000000080 0.000001164 0.000000494 30 6 -0.000000445 0.000000105 0.000000145 31 6 -0.000000436 -0.000000275 0.000000020 32 1 -0.000002804 0.000002950 0.000002003 33 1 -0.000002620 0.000000816 0.000001009 34 1 0.000000505 0.000000554 0.000000132 35 1 0.000000109 -0.000001724 -0.000000764 36 1 0.000000013 -0.000003335 -0.000001389 37 1 -0.000000299 -0.000002275 -0.000000868 38 1 0.000000043 -0.000001291 -0.000000572 39 1 0.000001809 0.000001587 0.000000144 40 1 0.000001513 0.000000563 -0.000000210 41 1 0.000000867 0.000002030 0.000000596 42 1 0.000000127 0.000001505 0.000000586 43 1 -0.000000807 -0.000000456 0.000000037 44 1 -0.000001869 -0.000000896 0.000000117 45 1 -0.000001484 -0.000000579 0.000000188 46 1 0.000002256 -0.000000189 -0.000000708 47 1 0.000002267 -0.000001638 -0.000001312 48 1 0.000001953 -0.000000592 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000060 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 107 195 DE= 6.82D-12 DEPred=-1.29D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00235 0.00313 0.00430 0.00651 0.00717 Eigenvalues --- 0.00742 0.01046 0.01190 0.01621 0.01632 Eigenvalues --- 0.01775 0.01840 0.01976 0.02095 0.02119 Eigenvalues --- 0.02151 0.02155 0.02181 0.02190 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02276 0.02301 0.02425 0.02467 Eigenvalues --- 0.02505 0.03039 0.03754 0.03841 0.04515 Eigenvalues --- 0.04796 0.05023 0.05225 0.05467 0.05577 Eigenvalues --- 0.05671 0.05939 0.06578 0.07168 0.07292 Eigenvalues --- 0.07690 0.08263 0.08883 0.09412 0.12852 Eigenvalues --- 0.14357 0.14815 0.15542 0.15942 0.15980 Eigenvalues --- 0.15988 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16042 0.16231 0.17447 0.17850 Eigenvalues --- 0.19145 0.20151 0.21891 0.21997 0.22267 Eigenvalues --- 0.22918 0.22977 0.23156 0.23859 0.23954 Eigenvalues --- 0.24429 0.24561 0.24711 0.24904 0.25033 Eigenvalues --- 0.25104 0.25434 0.25647 0.25855 0.27635 Eigenvalues --- 0.27861 0.29407 0.30387 0.30986 0.31293 Eigenvalues --- 0.33471 0.33978 0.34330 0.34576 0.34608 Eigenvalues --- 0.34688 0.34810 0.35006 0.35386 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35588 0.35622 Eigenvalues --- 0.35855 0.35978 0.36166 0.36596 0.37493 Eigenvalues --- 0.38950 0.40046 0.40489 0.42560 0.42743 Eigenvalues --- 0.43622 0.43698 0.45692 0.45871 0.45953 Eigenvalues --- 0.46990 0.47040 0.47312 0.47561 0.48082 Eigenvalues --- 0.48588 0.49947 0.50150 0.51687 0.52610 Eigenvalues --- 0.52953 0.53728 0.54462 0.56390 0.60140 Eigenvalues --- 0.64619 0.68037 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.56473718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35147557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91253 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 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 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15804 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 -0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23694 0.00000 0.00000 -0.00001 -0.00001 1.23693 D6 -0.88287 -0.00000 0.00000 -0.00001 -0.00001 -0.88288 D7 -2.98106 -0.00000 0.00000 -0.00001 -0.00001 -2.98107 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D9 3.08472 -0.00000 0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 -0.00000 0.00000 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-0.00000 -3.11092 D102 0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.652284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963083 7.947398 6.664895 2 9 0 -2.011503 10.803159 2.889747 3 9 0 2.350415 9.529457 -0.057398 4 8 0 1.107013 8.410667 4.442208 5 7 0 1.134191 11.170676 5.057514 6 7 0 2.182730 10.901385 5.860928 7 7 0 2.701789 12.555555 4.412721 8 7 0 -0.483067 7.355965 6.490670 9 7 0 3.712714 4.225069 12.039383 10 6 0 3.095517 11.755979 5.439333 11 6 0 1.462258 12.152953 4.199072 12 6 0 -0.086740 10.392940 5.137926 13 6 0 -0.044999 9.172810 4.182696 14 6 0 -1.330257 8.307965 4.366114 15 6 0 -1.303607 7.079392 3.446946 16 6 0 -1.463261 7.860830 5.798740 17 6 0 -2.194726 7.255872 8.035795 18 6 0 -0.876011 7.013130 7.769660 19 6 0 2.938102 4.698348 11.320510 20 6 0 0.107473 6.424451 8.696815 21 6 0 -0.143007 6.372008 10.074291 22 6 0 0.779596 5.803832 10.938402 23 6 0 1.975781 5.285808 10.427677 24 6 0 2.242431 5.340299 9.055342 25 6 0 1.310195 5.907563 8.199284 26 6 0 0.061073 9.664473 2.744108 27 6 0 1.175280 9.353170 1.965811 28 6 0 1.265826 9.842494 0.671811 29 6 0 0.286632 10.641025 0.103427 30 6 0 -0.829852 10.957633 0.870891 31 6 0 -0.920231 10.467517 2.162857 32 1 0 4.075938 11.808738 5.890977 33 1 0 0.774616 12.537106 3.457958 34 1 0 0.973769 7.975258 5.303784 35 1 0 -2.195508 8.928266 4.118776 36 1 0 -2.751247 7.051331 8.938339 37 1 0 -1.057116 6.792537 10.479332 38 1 0 0.584382 5.766366 12.004034 39 1 0 3.171438 4.937569 8.667897 40 1 0 1.505845 5.947260 7.134022 41 1 0 1.965592 8.736355 2.373607 42 1 0 0.399995 11.002655 -0.911410 43 1 0 -1.629125 11.578452 0.483695 44 1 0 -0.934998 11.038178 4.903698 45 1 0 -0.171302 10.052912 6.171596 46 1 0 -0.415681 6.478949 3.655525 47 1 0 -2.191477 6.465215 3.611178 48 1 0 -1.283153 7.386038 2.398777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828314 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660540 4.226026 4.800437 0.000000 5 N 5.455350 3.837925 5.507733 2.827895 0.000000 6 N 5.987637 5.140929 6.077572 3.061635 1.348119 7 N 7.641870 5.254090 5.409501 4.441202 2.188838 8 N 2.555509 5.214011 7.458544 2.799455 4.384230 9 N 9.343828 12.639374 13.278724 9.056819 10.180212 10 C 7.260435 5.787046 5.977176 4.017402 2.082106 11 C 6.584119 3.950100 5.078296 3.766965 1.345147 12 C 4.072550 2.987859 5.803164 2.416294 1.449831 13 C 4.022208 2.863022 4.882992 1.405468 2.479367 14 C 2.842625 2.978213 5.882759 2.440620 3.840137 15 C 3.723236 3.831192 5.624511 2.928127 5.027463 16 C 1.734123 4.173740 7.184900 2.957839 4.272148 17 C 1.716959 6.252890 9.556531 5.014868 5.939489 18 C 2.539534 6.282293 8.832019 4.117940 5.355542 19 C 8.188716 11.525844 12.375047 8.027779 9.185328 20 C 3.984517 7.575301 9.555527 4.800605 6.068386 21 C 4.696665 8.645464 10.901273 6.118745 7.058788 22 C 6.071687 9.877466 11.715603 7.007376 7.969541 23 C 6.755366 10.156771 11.317496 6.807741 8.011154 24 C 6.293535 9.271104 10.030092 5.656619 7.155706 25 C 4.977567 7.949322 9.075956 4.519118 6.132051 26 C 5.240843 2.369259 3.620463 2.355751 2.961769 27 C 6.417448 3.621010 2.346358 2.650569 3.586592 28 C 7.575759 4.072224 1.343901 4.036241 4.584298 29 C 7.801867 3.615423 2.349607 4.946973 5.053896 30 C 6.868964 2.344342 3.607701 4.795079 4.629326 31 C 5.549107 1.353477 4.062833 3.679102 3.618580 32 H 8.065774 6.861159 6.599675 4.739234 3.123406 33 H 6.732032 3.330449 4.887415 4.255201 2.134246 34 H 4.165598 4.768275 5.749170 0.974499 3.208906 35 H 2.834430 2.249355 6.202200 3.358447 4.122685 36 H 2.452826 7.156039 10.634442 6.078582 6.864869 37 H 4.417730 8.636998 11.407220 6.614277 7.305206 38 H 6.771101 10.732108 12.757660 8.027870 8.818333 39 H 7.120635 9.729082 9.893952 5.846427 7.485777 40 H 4.918531 7.346112 8.078487 3.670600 5.633301 41 H 6.582510 4.511692 2.585901 2.263259 3.717594 42 H 8.834324 4.505986 2.589167 5.989950 6.016255 43 H 7.291860 2.556634 4.508647 5.761175 5.359292 44 H 4.094858 2.295669 6.138620 3.359553 2.079124 45 H 3.531369 3.836632 6.740433 2.705890 2.048142 46 H 4.207363 4.672458 5.544609 2.582441 5.136144 47 H 3.481010 4.401206 6.593695 3.918600 5.940817 48 H 4.619204 3.528210 4.881584 3.307320 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480296 6.441809 0.000000 9 N 9.224281 11.339529 7.628585 0.000000 10 C 1.319565 1.359512 5.768162 10.032756 0.000000 11 C 2.201651 1.320671 5.660990 11.374813 2.088868 12 C 2.435517 3.602599 3.348165 10.005428 3.474979 13 C 3.281343 4.363568 2.969776 10.016390 4.256141 14 C 4.615341 5.856756 2.477452 10.048913 5.712099 15 C 5.708720 6.853049 3.164496 10.350875 6.722526 16 C 4.747851 6.427218 1.301705 8.885668 6.006980 17 C 6.097699 8.073980 2.308074 7.753214 7.414799 18 C 5.302610 7.401902 1.381215 6.860045 6.610451 19 C 8.297909 10.464659 6.488042 1.157927 9.188209 20 C 5.691387 7.916714 2.466481 5.385890 6.925661 21 C 6.608837 8.853388 3.731776 4.830892 7.807561 22 C 7.330387 9.584627 4.877064 3.508252 8.428007 23 C 7.241045 9.463403 5.082471 2.596093 8.246242 24 C 6.413543 8.592139 4.250741 3.508556 7.413787 25 C 5.582785 7.776270 2.869323 4.832106 6.708850 26 C 3.968116 4.256290 4.434188 11.372060 4.565795 27 C 4.310900 4.309625 5.216636 11.585027 4.639629 28 C 5.374839 4.839122 6.565103 12.913730 5.453299 29 C 6.067272 5.297964 7.223636 13.977467 6.132279 30 C 5.829175 5.250753 6.683875 13.809327 6.075898 31 C 4.846889 4.747718 5.348161 12.568934 5.340568 32 H 2.099626 2.152036 6.400886 9.769691 1.080737 33 H 3.229958 2.150793 6.133786 12.302977 3.150014 34 H 3.214687 4.975858 1.978533 8.181322 4.337515 35 H 5.108548 6.101406 3.321214 10.943635 6.142864 36 H 6.974060 8.972920 3.350899 7.706298 8.280182 37 H 6.979175 9.173086 4.068956 5.637103 8.202542 38 H 8.164613 10.402141 5.836391 3.487593 9.234531 39 H 6.665112 8.738466 4.893298 3.488202 7.544541 40 H 5.159680 7.246055 2.520739 5.647900 6.256216 41 H 4.110463 4.391613 4.985139 10.808856 4.448993 42 H 7.003781 6.004676 8.298730 14.987755 6.940120 43 H 6.625955 5.928642 7.431459 14.701748 6.849241 44 H 3.264235 3.971110 4.035023 10.905855 4.128824 45 H 2.521486 4.196608 2.733592 9.136753 3.756162 46 H 5.583322 6.871470 2.968458 9.613152 6.584643 47 H 6.623795 7.853583 3.464618 10.531494 7.699782 48 H 6.029635 6.830786 4.169488 11.308921 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551043 1.534591 0.000000 16 C 5.435064 2.956868 2.518800 1.506664 2.483358 17 C 7.216327 4.762609 4.810649 3.914175 4.677903 18 C 6.680897 4.355696 4.268618 3.669749 4.344316 19 C 10.414612 8.933219 8.936895 8.922547 9.254970 20 C 7.408163 5.334071 5.287153 4.936563 5.475510 21 C 8.397285 6.367006 6.524184 6.143352 6.765285 22 C 9.284176 7.446877 7.594045 7.342828 7.879638 23 C 9.285307 7.636640 7.628376 7.536967 7.918455 24 C 8.402636 6.804438 6.607810 6.600000 6.859514 25 C 7.418202 5.607312 5.350828 5.237089 5.548861 26 C 3.205117 2.506567 1.523982 2.531170 3.006489 27 C 3.592854 3.568771 2.536965 3.623759 3.675420 28 C 4.221183 4.698788 3.806975 4.768890 4.683812 29 C 4.521319 5.054416 4.348111 5.121328 5.137432 30 C 4.214184 4.367914 3.843129 4.414491 4.679877 31 C 3.558528 3.090518 2.553830 3.112255 3.643522 32 H 3.132467 4.460881 5.181550 6.618729 7.568322 33 H 1.081515 2.856864 3.537726 4.810496 5.840015 34 H 4.348810 2.645255 1.931024 2.509672 3.071948 35 H 4.876917 2.762398 2.165313 1.092982 2.159902 36 H 8.138847 5.719186 5.868610 4.950109 5.679070 37 H 8.632669 6.514227 6.807180 6.304170 7.042548 38 H 10.123073 8.306566 8.554140 8.274261 8.860716 39 H 8.657567 7.268941 6.956993 7.080266 7.202205 40 H 6.864872 5.126870 4.638923 4.612777 4.771716 41 H 3.906253 3.820706 2.739666 3.875077 3.819063 42 H 5.344961 6.099436 5.431047 6.173118 6.106514 43 H 4.867312 5.044428 4.688196 5.085134 5.397069 44 H 2.736066 1.091209 2.188959 2.810568 4.234381 45 H 3.312030 1.091441 2.178590 2.765462 4.188991 46 H 6.001369 4.198219 2.769874 2.164876 1.091994 47 H 6.785703 4.710404 3.502152 2.169644 1.092016 48 H 5.788076 4.239788 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608798 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789798 24 C 5.539918 4.939358 3.765106 2.455004 2.421152 25 C 4.155709 3.758874 2.487237 3.722141 1.400446 26 C 3.861023 6.236341 5.758812 10.319611 6.777508 27 C 4.886750 7.252607 6.585457 10.596476 7.417818 28 C 6.136800 8.537816 7.935504 11.943766 8.799175 29 C 6.574815 8.974344 8.560635 12.967986 9.573813 30 C 5.854493 8.179350 7.946964 12.750320 9.092491 31 C 4.506589 6.813986 6.585665 11.490546 7.752107 32 H 6.802736 8.040526 7.144865 9.018434 7.253413 33 H 5.688138 7.593749 7.199281 11.311345 8.078072 34 H 2.489416 4.245087 3.229229 7.127253 3.829900 35 H 2.120821 4.259101 4.328714 9.803628 5.703617 36 H 3.488736 1.079879 2.209928 6.601512 2.936595 37 H 4.818106 2.734905 2.724662 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185302 5.879609 4.636446 2.673580 3.405810 40 H 3.776284 4.027392 2.685768 4.597589 2.150692 41 H 4.924948 7.180561 6.337317 9.863993 6.984301 42 H 7.639954 10.041087 9.638748 13.993074 10.647229 43 H 6.488291 8.720024 8.631027 13.624682 9.850626 44 H 3.343008 5.069791 4.941480 9.816813 6.063081 45 H 2.571653 3.923380 3.505808 8.053016 4.429466 46 H 2.756881 4.791177 4.174129 8.553969 5.068654 47 H 2.695082 4.494707 4.395865 9.426994 5.581266 48 H 3.437676 5.711732 5.399185 10.229369 6.521025 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407347 1.386972 0.000000 26 C 8.038256 9.086654 9.048539 7.955406 6.740447 27 C 8.739145 9.657212 9.422708 8.216046 7.123664 28 C 10.121053 11.043102 10.790938 9.565935 8.494027 29 C 10.854824 11.875947 11.752519 10.585822 9.433782 30 C 10.305448 11.423955 11.461821 10.391275 9.153597 31 C 8.942486 10.082140 10.175669 9.154078 7.887105 32 H 8.053424 8.508893 8.218329 7.430724 6.913862 33 H 9.089902 10.064494 10.129221 9.234675 8.168100 34 H 5.155127 6.041665 5.872943 4.756754 3.573859 35 H 6.798188 8.069735 8.394605 7.545760 6.169695 36 H 2.924857 4.245393 5.261179 5.279976 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130278 8.762102 7.500362 6.509234 42 H 11.934125 12.945651 12.796106 11.610038 10.478223 43 H 11.013407 12.183967 12.307538 11.286126 10.016431 44 H 7.009666 8.170426 8.489802 7.732919 6.498075 45 H 5.364781 6.456107 6.741623 6.029164 4.846676 46 H 6.425445 7.411124 7.280434 6.125366 4.893963 47 H 6.780616 7.934287 8.075996 7.110830 5.798569 48 H 7.825707 8.926561 8.915989 7.805424 6.523589 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533516 5.463567 6.245202 7.015563 7.070532 33 H 3.044790 3.538994 3.907024 3.884086 3.429573 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742968 4.022191 4.969731 5.021712 4.065969 36 H 7.287397 8.326598 9.605361 10.008510 9.167042 37 H 8.326587 9.166268 10.530231 11.147911 10.474817 38 H 10.060583 10.676154 12.062275 12.863724 12.365120 39 H 8.192025 8.270438 9.572201 10.686518 10.632252 40 H 5.930968 6.198379 7.549214 8.540912 8.353809 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746462 3.990452 4.917536 4.969176 4.034981 45 H 3.457247 4.471191 5.688344 6.113776 5.417534 46 H 3.347468 3.694244 4.800360 5.516659 5.290022 47 H 4.007623 4.731022 5.656751 5.990219 5.435532 48 H 2.667857 3.178201 3.938767 4.281097 3.911036 31 32 33 34 35 31 C 0.000000 32 H 6.376477 0.000000 33 H 2.972035 4.165193 0.000000 34 H 4.434412 4.966268 4.925159 0.000000 35 H 2.796649 7.125227 4.720387 3.515222 0.000000 36 H 7.805773 8.861704 8.518217 5.285772 5.201914 37 H 9.093292 8.518422 9.254999 5.684155 6.805434 38 H 11.009698 9.277430 10.904794 7.065705 8.938831 39 H 9.467715 7.466081 9.520566 5.037317 8.088527 40 H 7.143602 6.519775 7.581175 2.783101 5.628332 41 H 3.371841 5.124938 4.127947 3.185736 4.516326 42 H 3.388286 7.773982 4.646101 6.937073 6.028474 43 H 2.134547 7.863808 3.942490 6.556776 4.534103 44 H 2.799658 5.165072 2.694389 3.631107 2.580062 45 H 4.099119 4.604425 3.798660 2.526051 3.094561 46 H 4.288508 7.319736 6.177144 2.624170 3.062930 47 H 4.442085 8.545830 6.759367 3.894089 2.514814 48 H 3.111733 7.776605 5.647104 3.725579 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304716 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959721 2.479203 0.000000 41 H 8.257335 8.866677 10.172203 7.450029 5.536422 42 H 11.070720 12.230996 13.937769 11.671730 9.566028 43 H 9.655826 11.097068 13.091912 11.581359 9.260950 44 H 5.955841 7.009142 8.973031 8.261322 6.070379 45 H 4.829127 5.474605 7.277559 6.600921 4.538222 46 H 5.804361 6.861058 8.438335 6.353514 4.009351 47 H 5.388462 6.968892 8.867571 7.527614 5.133118 48 H 6.710678 8.105473 9.918265 8.070951 5.680769 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484771 5.966485 4.506677 0.000000 45 H 4.552401 7.169195 6.066691 1.778074 0.000000 46 H 3.522734 6.479671 6.126817 4.755439 4.377618 47 H 4.896006 6.910708 6.020181 4.915419 4.848548 48 H 3.518285 5.183651 4.622074 4.442293 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358989 0.0722501 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930462287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000032 -0.000007 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 3.22D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2423 621. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000150 -0.000002828 -0.000001232 2 9 -0.000000955 -0.000001359 -0.000000302 3 9 0.000001097 0.000002902 0.000000882 4 8 0.000000558 0.000000823 0.000000292 5 7 -0.000001982 0.000000640 0.000000693 6 7 -0.000001990 0.000001386 0.000001381 7 7 -0.000002938 0.000002127 0.000001812 8 7 0.000000560 -0.000001144 -0.000000728 9 7 0.000001358 0.000001186 0.000000051 10 6 -0.000002628 0.000002330 0.000001458 11 6 -0.000002492 0.000001428 0.000001298 12 6 -0.000001502 -0.000000389 0.000000221 13 6 -0.000000241 -0.000000008 0.000000063 14 6 0.000000495 -0.000001117 -0.000000581 15 6 0.000001788 -0.000000837 -0.000000858 16 6 0.000000370 -0.000001473 -0.000000794 17 6 0.000000172 -0.000002454 -0.000001081 18 6 0.000000433 -0.000001591 -0.000000668 19 6 0.000001122 0.000000774 0.000000289 20 6 0.000000629 -0.000000933 -0.000000578 21 6 0.000000159 -0.000001409 -0.000000594 22 6 0.000000202 -0.000000848 -0.000000386 23 6 0.000001010 0.000000179 -0.000000325 24 6 0.000001379 0.000000723 -0.000000234 25 6 0.000001257 0.000000163 -0.000000332 26 6 -0.000000034 0.000000399 0.000000119 27 6 0.000000527 0.000001462 0.000000469 28 6 0.000000489 0.000001866 0.000000651 29 6 0.000000072 0.000001211 0.000000435 30 6 -0.000000417 0.000000092 0.000000188 31 6 -0.000000535 -0.000000247 0.000000024 32 1 -0.000002848 0.000002927 0.000002005 33 1 -0.000002586 0.000000839 0.000001083 34 1 0.000000475 0.000000541 0.000000048 35 1 0.000000149 -0.000001780 -0.000000756 36 1 0.000000061 -0.000003246 -0.000001334 37 1 -0.000000254 -0.000002266 -0.000000859 38 1 0.000000041 -0.000001293 -0.000000515 39 1 0.000001864 0.000001552 0.000000115 40 1 0.000001547 0.000000579 -0.000000177 41 1 0.000000864 0.000002029 0.000000605 42 1 0.000000123 0.000001509 0.000000596 43 1 -0.000000821 -0.000000468 0.000000043 44 1 -0.000001851 -0.000000926 0.000000195 45 1 -0.000001481 -0.000000574 0.000000191 46 1 0.000002306 -0.000000217 -0.000000726 47 1 0.000002342 -0.000001617 -0.000001329 48 1 0.000001954 -0.000000648 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003246 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 0.000000103 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= 5.00D-12 DEPred=-1.65D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00235 0.00313 0.00430 0.00651 0.00717 Eigenvalues --- 0.00742 0.01046 0.01190 0.01621 0.01632 Eigenvalues --- 0.01775 0.01840 0.01976 0.02095 0.02119 Eigenvalues --- 0.02151 0.02155 0.02181 0.02190 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02276 0.02301 0.02425 0.02467 Eigenvalues --- 0.02505 0.03039 0.03754 0.03841 0.04515 Eigenvalues --- 0.04796 0.05023 0.05225 0.05467 0.05577 Eigenvalues --- 0.05671 0.05939 0.06578 0.07168 0.07292 Eigenvalues --- 0.07690 0.08263 0.08883 0.09412 0.12852 Eigenvalues --- 0.14357 0.14815 0.15542 0.15942 0.15980 Eigenvalues --- 0.15988 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16042 0.16231 0.17447 0.17850 Eigenvalues --- 0.19145 0.20151 0.21891 0.21997 0.22267 Eigenvalues --- 0.22918 0.22977 0.23156 0.23859 0.23954 Eigenvalues --- 0.24429 0.24561 0.24711 0.24904 0.25033 Eigenvalues --- 0.25104 0.25434 0.25647 0.25855 0.27635 Eigenvalues --- 0.27861 0.29407 0.30387 0.30986 0.31293 Eigenvalues --- 0.33471 0.33978 0.34330 0.34576 0.34608 Eigenvalues --- 0.34688 0.34810 0.35006 0.35386 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35588 0.35622 Eigenvalues --- 0.35855 0.35978 0.36166 0.36596 0.37493 Eigenvalues --- 0.38950 0.40046 0.40489 0.42560 0.42743 Eigenvalues --- 0.43622 0.43698 0.45692 0.45871 0.45953 Eigenvalues --- 0.46990 0.47040 0.47312 0.47561 0.48082 Eigenvalues --- 0.48588 0.49947 0.50150 0.51687 0.52610 Eigenvalues --- 0.52953 0.53728 0.54462 0.56390 0.60140 Eigenvalues --- 0.64619 0.68037 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.84219022D-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= 2.35147556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91253 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 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.789274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947485 6.664923 2 9 0 -2.011502 10.803142 2.889739 3 9 0 2.350432 9.529459 -0.057392 4 8 0 1.107024 8.410673 4.442215 5 7 0 1.134171 11.170696 5.057502 6 7 0 2.182726 10.901418 5.860901 7 7 0 2.701736 12.555611 4.412703 8 7 0 -0.483067 7.355945 6.490667 9 7 0 3.712692 4.224993 12.039363 10 6 0 3.095492 11.756032 5.439301 11 6 0 1.462209 12.152990 4.199067 12 6 0 -0.086745 10.392939 5.137924 13 6 0 -0.044993 9.172807 4.182697 14 6 0 -1.330245 8.307954 4.366114 15 6 0 -1.303577 7.079371 3.446960 16 6 0 -1.463252 7.860838 5.798745 17 6 0 -2.194704 7.255954 8.035824 18 6 0 -0.876003 7.013150 7.769670 19 6 0 2.938081 4.698287 11.320499 20 6 0 0.107472 6.424448 8.696819 21 6 0 -0.143004 6.372004 10.074296 22 6 0 0.779591 5.803809 10.938402 23 6 0 1.975767 5.285766 10.427672 24 6 0 2.242413 5.340257 9.055336 25 6 0 1.310183 5.907541 8.199283 26 6 0 0.061080 9.664467 2.744107 27 6 0 1.175291 9.353168 1.965814 28 6 0 1.265839 9.842491 0.671813 29 6 0 0.286642 10.641017 0.103426 30 6 0 -0.829846 10.957620 0.870886 31 6 0 -0.920226 10.467505 2.162852 32 1 0 4.075918 11.808804 5.890932 33 1 0 0.774550 12.537138 3.457967 34 1 0 0.973774 7.975252 5.303783 35 1 0 -2.195500 8.928244 4.118763 36 1 0 -2.751218 7.051456 8.938381 37 1 0 -1.057105 6.792546 10.479342 38 1 0 0.584379 5.766341 12.004035 39 1 0 3.171412 4.937514 8.667886 40 1 0 1.505831 5.947239 7.134021 41 1 0 1.965605 8.736358 2.373613 42 1 0 0.400007 11.002647 -0.911411 43 1 0 -1.629120 11.578435 0.483687 44 1 0 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6.252863 9.556528 5.014859 5.939445 18 C 2.539534 6.282287 8.832021 4.117939 5.355543 19 C 8.188717 11.525856 12.375054 8.027788 9.185385 20 C 3.984518 7.575302 9.555531 4.800610 6.068411 21 C 4.696664 8.645469 10.901277 6.118748 7.058813 22 C 6.071686 9.877475 11.715609 7.007382 7.969579 23 C 6.755367 10.156780 11.317502 6.807749 8.011205 24 C 6.293537 9.271111 10.030099 5.656629 7.155759 25 C 4.977570 7.949325 9.075962 4.519126 6.132093 26 C 5.240822 2.369259 3.620463 2.355752 2.961764 27 C 6.417436 3.621010 2.346358 2.650570 3.586591 28 C 7.575748 4.072224 1.343901 4.036242 4.584292 29 C 7.801852 3.615423 2.349607 4.946974 5.053883 30 C 6.868941 2.344342 3.607701 4.795080 4.629311 31 C 5.549080 1.353477 4.062834 3.679102 3.618567 32 H 8.065730 6.861137 6.599642 4.739242 3.123406 33 H 6.731952 3.330421 4.887462 4.255232 2.134246 34 H 4.165585 4.768275 5.749169 0.974498 3.208932 35 H 2.834424 2.249355 6.202195 3.358447 4.122685 36 H 2.452826 7.156005 10.634438 6.078570 6.864810 37 H 4.417728 8.637004 11.407224 6.614280 7.305220 38 H 6.771100 10.732118 12.757665 8.027875 8.818369 39 H 7.120637 9.729089 9.893960 5.846437 7.485838 40 H 4.918535 7.346112 8.078494 3.670610 5.633344 41 H 6.582503 4.511691 2.585902 2.263260 3.717599 42 H 8.834310 4.505986 2.589167 5.989951 6.016241 43 H 7.291835 2.556634 4.508647 5.761175 5.359274 44 H 4.094768 2.295672 6.138633 3.359554 2.079124 45 H 3.531305 3.836638 6.740429 2.705881 2.048143 46 H 4.207402 4.672469 5.544621 2.582434 5.136145 47 H 3.481072 4.401219 6.593701 3.918596 5.940819 48 H 4.619238 3.528230 4.881588 3.307313 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480339 6.441850 0.000000 9 N 9.224361 11.339628 7.628583 0.000000 10 C 1.319565 1.359512 5.768207 10.032861 0.000000 11 C 2.201651 1.320671 5.661021 11.374887 2.088868 12 C 2.435518 3.602599 3.348181 10.005456 3.474980 13 C 3.281340 4.363574 2.969785 10.016400 4.256142 14 C 4.615345 5.856760 2.477450 10.048907 5.712103 15 C 5.708718 6.853057 3.164472 10.350836 6.722528 16 C 4.747857 6.427218 1.301705 8.885667 6.006986 17 C 6.097671 8.073939 2.308074 7.753217 7.414769 18 C 5.302627 7.401913 1.381215 6.860045 6.610471 19 C 8.297988 10.464752 6.488041 1.157927 9.188310 20 C 5.691430 7.916755 2.466481 5.385890 6.925711 21 C 6.608881 8.853427 3.731780 4.830894 7.807611 22 C 7.330445 9.584687 4.877067 3.508255 8.428076 23 C 7.241117 9.463484 5.082471 2.596093 8.246331 24 C 6.413617 8.592226 4.250737 3.508554 7.413880 25 C 5.582846 7.776339 2.869319 4.832104 6.708925 26 C 3.968102 4.256288 4.434195 11.372068 4.565782 27 C 4.310882 4.309634 5.216642 11.585033 4.639616 28 C 5.374815 4.839120 6.565108 12.913735 5.453275 29 C 6.067244 5.297944 7.223642 13.977474 6.132247 30 C 5.829150 5.250725 6.683880 13.809337 6.075866 31 C 4.846871 4.747697 5.348167 12.568944 5.340544 32 H 2.099626 2.152036 6.400936 9.769817 1.080737 33 H 3.229959 2.150793 6.133811 12.303040 3.150013 34 H 3.214715 4.975899 1.978540 8.181329 4.337551 35 H 5.108554 6.101402 3.321217 10.943638 6.142866 36 H 6.974016 8.972859 3.350899 7.706303 8.280134 37 H 6.979207 9.173108 4.068964 5.637105 8.202577 38 H 8.164669 10.402197 5.836395 3.487598 9.234599 39 H 6.665194 8.738569 4.893292 3.488198 7.544648 40 H 5.159739 7.246126 2.520729 5.647898 6.256291 41 H 4.110450 4.391637 4.985144 10.808860 4.448991 42 H 7.003752 6.004652 8.298735 14.987762 6.940084 43 H 6.625930 5.928604 7.431464 14.701758 6.849205 44 H 3.264237 3.971107 4.035026 10.905875 4.128825 45 H 2.521489 4.196608 2.733610 9.136775 3.756164 46 H 5.583317 6.871485 2.968428 9.613102 6.584647 47 H 6.623796 7.853590 3.464588 10.531445 7.699785 48 H 6.029629 6.830794 4.169468 11.308882 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550137 0.000000 14 C 4.754998 2.547380 1.559964 0.000000 15 C 5.827250 3.914048 2.551042 1.534591 0.000000 16 C 5.435058 2.956855 2.518796 1.506663 2.483360 17 C 7.216278 4.762561 4.810631 3.914174 4.677922 18 C 6.680898 4.355685 4.268615 3.669747 4.344309 19 C 10.414681 8.933245 8.936906 8.922543 9.254936 20 C 7.408190 5.334077 5.287157 4.936561 5.475491 21 C 8.397310 6.367013 6.524190 6.143353 6.765270 22 C 9.284218 7.446892 7.594053 7.342828 7.879616 23 C 9.285366 7.636662 7.628386 7.536963 7.918424 24 C 8.402701 6.804461 6.607820 6.599994 6.859478 25 C 7.418252 5.607328 5.350835 5.237082 5.548828 26 C 3.205123 2.506568 1.523982 2.531170 3.006495 27 C 3.592874 3.568773 2.536965 3.623759 3.675423 28 C 4.221195 4.698789 3.806975 4.768891 4.683820 29 C 4.521315 5.054417 4.348111 5.121330 5.137445 30 C 4.214168 4.367914 3.843129 4.414493 4.679892 31 C 3.558515 3.090518 2.553830 3.112256 3.643534 32 H 3.132467 4.460882 5.181550 6.618733 7.568322 33 H 1.081515 2.856865 3.537740 4.810499 5.840030 34 H 4.348846 2.645264 1.931026 2.509665 3.071924 35 H 4.876912 2.762402 2.165313 1.092981 2.159902 36 H 8.138778 5.719126 5.868588 4.950109 5.679097 37 H 8.632679 6.514229 6.807184 6.304175 7.042543 38 H 10.123112 8.306582 8.554148 8.274263 8.860697 39 H 8.657645 7.268967 6.957003 7.080256 7.202163 40 H 6.864925 5.126885 4.638929 4.612766 4.771678 41 H 3.906285 3.820709 2.739667 3.875076 3.819061 42 H 5.344955 6.099436 5.431047 6.173120 6.106528 43 H 4.867286 5.044426 4.688195 5.085136 5.397086 44 H 2.736062 1.091209 2.188959 2.810561 4.234380 45 H 3.312029 1.091442 2.178589 2.765466 4.188989 46 H 6.001384 4.198214 2.769873 2.164876 1.091994 47 H 6.785710 4.710402 3.502152 2.169644 1.092016 48 H 5.788089 4.239791 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401047 22 C 5.973089 4.402285 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939363 3.765107 2.455004 2.421152 25 C 4.155706 3.758879 2.487237 3.722142 1.400446 26 C 3.861021 6.236326 5.758810 10.319621 6.777511 27 C 4.886750 7.252599 6.585457 10.596485 7.417821 28 C 6.136800 8.537809 7.935504 11.943774 8.799179 29 C 6.574814 8.974334 8.560634 12.967995 9.573816 30 C 5.854490 8.179333 7.946961 12.750330 9.092493 31 C 4.506585 6.813967 6.585661 11.490557 7.752109 32 H 6.802746 8.040504 7.144892 9.018555 7.253472 33 H 5.688127 7.593691 7.199275 11.311405 8.078091 34 H 2.489412 4.245078 3.229228 7.127263 3.829904 35 H 2.120821 4.259099 4.328716 9.803632 5.703620 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818111 2.734896 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185298 5.879615 4.636446 2.673580 3.405810 40 H 3.776279 4.027399 2.685768 4.597589 2.150692 41 H 4.924949 7.180556 6.337318 9.864000 6.984305 42 H 7.639953 10.041077 9.638747 13.993084 10.647233 43 H 6.488287 8.720005 8.631022 13.624693 9.850628 44 H 3.342982 5.069723 4.941455 9.816831 6.063075 45 H 2.571644 3.923327 3.505795 8.053037 4.429470 46 H 2.756882 4.791198 4.174120 8.553924 5.068629 47 H 2.695085 4.494740 4.395859 9.426948 5.581242 48 H 3.437677 5.711749 5.399179 10.229334 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086661 9.048548 7.955414 6.740452 27 C 8.739149 9.657219 9.422715 8.216053 7.123670 28 C 10.121057 11.043108 10.790946 9.565943 8.494033 29 C 10.854829 11.875954 11.752528 10.585829 9.433787 30 C 10.305454 11.423963 11.461829 10.391282 9.153601 31 C 8.942491 10.082148 10.175679 9.154086 7.887109 32 H 8.053486 8.508977 8.218435 7.430834 6.913948 33 H 9.089918 10.064525 10.129270 9.234731 8.168142 34 H 5.155132 6.041672 5.872951 4.756763 3.573866 35 H 6.798197 8.069743 8.394608 7.545759 6.169693 36 H 2.924849 4.245388 5.261182 5.279984 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326879 9.130284 8.762108 7.500369 6.509240 42 H 11.934130 12.945658 12.796114 11.610045 10.478228 43 H 11.013412 12.183975 12.307547 11.286132 10.016434 44 H 7.009661 8.170430 8.489815 7.732932 6.498080 45 H 5.364787 6.456120 6.741641 6.029182 4.846687 46 H 6.425422 7.411093 7.280393 6.125320 4.893922 47 H 6.780597 7.934259 8.075955 7.110783 5.798527 48 H 7.825694 8.926541 8.915958 7.805388 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533499 5.463546 6.245169 7.015523 7.070495 33 H 3.044811 3.539036 3.907063 3.884105 3.429570 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742965 4.022186 4.969726 5.021708 4.065966 36 H 7.287378 8.326587 9.605351 10.008495 9.167020 37 H 8.326592 9.166272 10.530235 11.147916 10.474823 38 H 10.060591 10.676160 12.062281 12.863732 12.365129 39 H 8.192033 8.270446 9.572209 10.686525 10.632260 40 H 5.930972 6.198385 7.549219 8.540916 8.353811 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746471 3.990464 4.917549 4.969189 4.034992 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347476 3.694252 4.800373 5.516676 5.290039 47 H 4.007628 4.731025 5.656759 5.990232 5.435547 48 H 2.667865 3.178203 3.938775 4.281114 3.911058 31 32 33 34 35 31 C 0.000000 32 H 6.376451 0.000000 33 H 2.972032 4.165192 0.000000 34 H 4.434412 4.966303 4.925194 0.000000 35 H 2.796647 7.125230 4.720378 3.515219 0.000000 36 H 7.805749 8.861665 8.518139 5.285761 5.201911 37 H 9.093298 8.518467 9.254999 5.684160 6.805448 38 H 11.009707 9.277512 10.904822 7.065712 8.938841 39 H 9.467723 7.466206 9.520635 5.037326 8.088523 40 H 7.143604 6.519859 7.581222 2.783108 5.628324 41 H 3.371841 5.124928 4.127998 3.185735 4.516321 42 H 3.388286 7.773936 4.646117 6.937072 6.028470 43 H 2.134547 7.863767 3.942471 6.556776 4.534101 44 H 2.799667 5.165072 2.694383 3.631111 2.580060 45 H 4.099123 4.604427 3.798657 2.526052 3.094576 46 H 4.288521 7.319737 6.177167 2.624140 3.062930 47 H 4.442097 8.545833 6.759377 3.894066 2.514814 48 H 3.111752 7.776599 5.647126 3.725557 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709136 2.464195 0.000000 39 H 6.294400 4.960129 4.302277 0.000000 40 H 4.753681 4.298182 4.959722 2.479203 0.000000 41 H 8.257329 8.866680 10.172208 7.450037 5.536430 42 H 11.070706 12.231001 13.937777 11.671737 9.566032 43 H 9.655801 11.097074 13.091922 11.581366 9.260951 44 H 5.955758 7.009131 8.973036 8.261340 6.070384 45 H 4.829062 5.474606 7.277573 6.600941 4.538232 46 H 5.804391 6.861045 8.438307 6.353462 4.009305 47 H 5.388506 6.968885 8.867546 7.527559 5.133071 48 H 6.710702 8.105470 9.918248 8.070907 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484781 5.966498 4.506686 0.000000 45 H 4.552396 7.169195 6.066694 1.778073 0.000000 46 H 3.522736 6.479690 6.126835 4.755434 4.377608 47 H 4.896004 6.910723 6.020199 4.915414 4.848547 48 H 3.518279 5.183669 4.622099 4.442301 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930555621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000060 0.000015 -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 3.55D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3335 932. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000120 -0.000002997 -0.000001201 2 9 -0.000001045 -0.000001280 -0.000000221 3 9 0.000000960 0.000002914 0.000000952 4 8 0.000000260 0.000000964 0.000000129 5 7 -0.000002134 0.000000851 0.000001097 6 7 -0.000002025 0.000001323 0.000000856 7 7 -0.000002952 0.000002122 0.000001732 8 7 0.000000570 -0.000000813 -0.000000481 9 7 0.000001098 0.000001321 0.000000200 10 6 -0.000002636 0.000002303 0.000001887 11 6 -0.000002506 0.000001027 0.000001014 12 6 -0.000001303 -0.000000150 0.000000326 13 6 0.000000099 -0.000000037 -0.000000125 14 6 0.000000536 -0.000001197 -0.000000600 15 6 0.000001956 -0.000000888 -0.000000902 16 6 0.000000435 -0.000001578 -0.000000761 17 6 0.000000130 -0.000002764 -0.000001193 18 6 0.000000458 -0.000001421 -0.000000736 19 6 0.000001498 0.000000621 -0.000000122 20 6 0.000000662 -0.000000930 -0.000000490 21 6 0.000000287 -0.000001473 -0.000000785 22 6 0.000000479 -0.000000882 -0.000000594 23 6 0.000000707 0.000000300 -0.000000084 24 6 0.000001406 0.000000712 -0.000000016 25 6 0.000001068 0.000000208 -0.000000168 26 6 -0.000000013 0.000000407 0.000000270 27 6 0.000000472 0.000001536 0.000000463 28 6 0.000000590 0.000001824 0.000000576 29 6 0.000000095 0.000001147 0.000000523 30 6 -0.000000479 0.000000098 0.000000114 31 6 -0.000000372 -0.000000309 0.000000055 32 1 -0.000002802 0.000002950 0.000002006 33 1 -0.000002616 0.000000761 0.000001056 34 1 0.000000536 0.000000543 0.000000196 35 1 0.000000110 -0.000001715 -0.000000751 36 1 0.000000009 -0.000003318 -0.000001399 37 1 -0.000000299 -0.000002282 -0.000000869 38 1 0.000000068 -0.000001305 -0.000000571 39 1 0.000001807 0.000001570 0.000000175 40 1 0.000001506 0.000000557 -0.000000227 41 1 0.000000873 0.000002044 0.000000581 42 1 0.000000125 0.000001512 0.000000575 43 1 -0.000000801 -0.000000456 0.000000022 44 1 -0.000001862 -0.000000858 0.000000056 45 1 -0.000001463 -0.000000571 0.000000223 46 1 0.000002204 -0.000000175 -0.000000711 47 1 0.000002229 -0.000001644 -0.000001305 48 1 0.000001952 -0.000000572 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000066 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 107 197 DE= -5.68D-11 DEPred=-5.79D-11 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00229 0.00249 0.00430 0.00660 0.00720 Eigenvalues --- 0.00743 0.01044 0.01191 0.01595 0.01632 Eigenvalues --- 0.01778 0.01839 0.01974 0.02095 0.02120 Eigenvalues --- 0.02151 0.02155 0.02184 0.02190 0.02203 Eigenvalues --- 0.02210 0.02216 0.02234 0.02244 0.02255 Eigenvalues --- 0.02271 0.02277 0.02304 0.02426 0.02457 Eigenvalues --- 0.02503 0.03038 0.03793 0.03852 0.04515 Eigenvalues --- 0.04816 0.05005 0.05228 0.05479 0.05579 Eigenvalues --- 0.05672 0.05913 0.06580 0.07177 0.07292 Eigenvalues --- 0.07712 0.08327 0.08877 0.09430 0.12860 Eigenvalues --- 0.14365 0.14865 0.15542 0.15947 0.15980 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16042 0.16234 0.17538 0.17850 Eigenvalues --- 0.19138 0.20137 0.21898 0.22002 0.22274 Eigenvalues --- 0.22917 0.22972 0.23177 0.23714 0.23937 Eigenvalues --- 0.24424 0.24560 0.24711 0.24899 0.25040 Eigenvalues --- 0.25096 0.25437 0.25641 0.25875 0.27639 Eigenvalues --- 0.27855 0.29408 0.30396 0.31003 0.31318 Eigenvalues --- 0.33471 0.33978 0.34338 0.34577 0.34608 Eigenvalues --- 0.34692 0.34831 0.35006 0.35388 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35625 Eigenvalues --- 0.35855 0.35978 0.36167 0.36593 0.37491 Eigenvalues --- 0.38957 0.40058 0.40563 0.42561 0.42742 Eigenvalues --- 0.43696 0.43738 0.45696 0.45874 0.45984 Eigenvalues --- 0.46992 0.47050 0.47310 0.47564 0.48082 Eigenvalues --- 0.48633 0.49949 0.50253 0.51767 0.52620 Eigenvalues --- 0.52950 0.53734 0.54517 0.56412 0.60148 Eigenvalues --- 0.64620 0.68039 1.30127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.46625891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70760 0.29240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 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3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000066 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.298079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947462 6.664917 2 9 0 -2.011503 10.803145 2.889739 3 9 0 2.350430 9.529460 -0.057391 4 8 0 1.107022 8.410674 4.442215 5 7 0 1.134176 11.170693 5.057504 6 7 0 2.182726 10.901414 5.860907 7 7 0 2.701749 12.555598 4.412704 8 7 0 -0.483066 7.355952 6.490670 9 7 0 3.712695 4.225007 12.039369 10 6 0 3.095497 11.756023 5.439308 11 6 0 1.462221 12.152980 4.199064 12 6 0 -0.086744 10.392942 5.137924 13 6 0 -0.044994 9.172809 4.182697 14 6 0 -1.330248 8.307958 4.366116 15 6 0 -1.303584 7.079378 3.446958 16 6 0 -1.463254 7.860837 5.798745 17 6 0 -2.194709 7.255932 8.035817 18 6 0 -0.876005 7.013145 7.769668 19 6 0 2.938086 4.698298 11.320501 20 6 0 0.107472 6.424448 8.696819 21 6 0 -0.143003 6.372005 10.074296 22 6 0 0.779594 5.803814 10.938402 23 6 0 1.975770 5.285773 10.427673 24 6 0 2.242417 5.340264 9.055337 25 6 0 1.310185 5.907544 8.199283 26 6 0 0.061079 9.664469 2.744108 27 6 0 1.175290 9.353170 1.965814 28 6 0 1.265837 9.842492 0.671814 29 6 0 0.286640 10.641018 0.103426 30 6 0 -0.829848 10.957621 0.870887 31 6 0 -0.920228 10.467506 2.162853 32 1 0 4.075922 11.808793 5.890943 33 1 0 0.774567 12.537127 3.457958 34 1 0 0.973774 7.975257 5.303785 35 1 0 -2.195502 8.928251 4.118768 36 1 0 -2.751226 7.051421 8.938370 37 1 0 -1.057106 6.792545 10.479341 38 1 0 0.584382 5.766346 12.004035 39 1 0 3.171417 4.937523 8.667888 40 1 0 1.505833 5.947241 7.134021 41 1 0 1.965603 8.736360 2.373614 42 1 0 0.400004 11.002646 -0.911411 43 1 0 -1.629122 11.578435 0.483687 44 1 0 -0.935012 11.038169 4.903700 45 1 0 -0.171297 10.052914 6.171595 46 1 0 -0.415656 6.478941 3.655547 47 1 0 -2.191452 6.465196 3.611190 48 1 0 -1.283126 7.386015 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828287 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660531 4.226026 4.800437 0.000000 5 N 5.455305 3.837915 5.507728 2.827901 0.000000 6 N 5.987604 5.140919 6.077552 3.061636 1.348119 7 N 7.641823 5.254070 5.409500 4.441219 2.188838 8 N 2.555509 5.214016 7.458548 2.799462 4.384254 9 N 9.343829 12.639386 13.278727 9.056826 10.180263 10 C 7.260398 5.787030 5.977157 4.017411 2.082106 11 C 6.584067 3.950082 5.078305 3.766981 1.345147 12 C 4.072503 2.987858 5.803164 2.416294 1.449831 13 C 4.022189 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840138 15 C 3.723264 3.831199 5.624517 2.928123 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272145 17 C 1.716959 6.252872 9.556529 5.014862 5.939460 18 C 2.539534 6.282290 8.832020 4.117940 5.355546 19 C 8.188717 11.525855 12.375052 8.027787 9.185376 20 C 3.984517 7.575303 9.555530 4.800609 6.068408 21 C 4.696665 8.645470 10.901276 6.118747 7.058810 22 C 6.071687 9.877475 11.715607 7.007381 7.969573 23 C 6.755367 10.156780 11.317500 6.807748 8.011197 24 C 6.293536 9.271111 10.030097 5.656628 7.155751 25 C 4.977569 7.949326 9.075960 4.519126 6.132087 26 C 5.240828 2.369259 3.620463 2.355752 2.961764 27 C 6.417439 3.621010 2.346358 2.650569 3.586589 28 C 7.575751 4.072224 1.343901 4.036242 4.584292 29 C 7.801856 3.615423 2.349607 4.946973 5.053885 30 C 6.868948 2.344342 3.607701 4.795079 4.629314 31 C 5.549088 1.353477 4.062833 3.679102 3.618570 32 H 8.065743 6.861143 6.599649 4.739240 3.123406 33 H 6.731974 3.330428 4.887442 4.255221 2.134246 34 H 4.165588 4.768275 5.749169 0.974499 3.208925 35 H 2.834425 2.249355 6.202197 3.358447 4.122684 36 H 2.452826 7.156016 10.634439 6.078574 6.864829 37 H 4.417729 8.637004 11.407223 6.614279 7.305219 38 H 6.771101 10.732118 12.757663 8.027874 8.818364 39 H 7.120636 9.729090 9.893958 5.846437 7.485829 40 H 4.918533 7.346114 8.078493 3.670609 5.633339 41 H 6.582505 4.511691 2.585901 2.263259 3.717595 42 H 8.834314 4.505986 2.589167 5.989950 6.016244 43 H 7.291842 2.556634 4.508647 5.761175 5.359279 44 H 4.094794 2.295672 6.138629 3.359554 2.079124 45 H 3.531323 3.836637 6.740429 2.705884 2.048143 46 H 4.207391 4.672465 5.544619 2.582437 5.136146 47 H 3.481055 4.401212 6.593700 3.918598 5.940818 48 H 4.619229 3.528222 4.881587 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480329 6.441840 0.000000 9 N 9.224349 11.339611 7.628584 0.000000 10 C 1.319565 1.359512 5.768197 10.032844 0.000000 11 C 2.201651 1.320671 5.661014 11.374875 2.088868 12 C 2.435517 3.602599 3.348179 10.005454 3.474979 13 C 3.281341 4.363572 2.969783 10.016400 4.256142 14 C 4.615344 5.856758 2.477451 10.048909 5.712102 15 C 5.708719 6.853054 3.164478 10.350846 6.722528 16 C 4.747857 6.427218 1.301705 8.885668 6.006986 17 C 6.097681 8.073953 2.308074 7.753216 7.414780 18 C 5.302626 7.401913 1.381215 6.860045 6.610469 19 C 8.297975 10.464735 6.488041 1.157927 9.188292 20 C 5.691423 7.916749 2.466481 5.385890 6.925703 21 C 6.608874 8.853421 3.731778 4.830892 7.807602 22 C 7.330435 9.584676 4.877066 3.508253 8.428063 23 C 7.241105 9.463469 5.082471 2.596093 8.246315 24 C 6.413606 8.592210 4.250738 3.508556 7.413864 25 C 5.582837 7.776327 2.869320 4.832105 6.708913 26 C 3.968105 4.256287 4.434193 11.372068 4.565785 27 C 4.310885 4.309628 5.216640 11.585033 4.639618 28 C 5.374820 4.839116 6.565107 12.913736 5.453279 29 C 6.067251 5.297947 7.223640 13.977474 6.132254 30 C 5.829156 5.250731 6.683879 13.809337 6.075874 31 C 4.846876 4.747702 5.348166 12.568944 5.340550 32 H 2.099626 2.152036 6.400925 9.769795 1.080737 33 H 3.229959 2.150793 6.133804 12.303030 3.150014 34 H 3.214708 4.975887 1.978539 8.181329 4.337542 35 H 5.108552 6.101402 3.321216 10.943638 6.142865 36 H 6.974031 8.972879 3.350899 7.706301 8.280150 37 H 6.979201 9.173105 4.068962 5.637104 8.202571 38 H 8.164659 10.402187 5.836394 3.487595 9.234586 39 H 6.665182 8.738550 4.893294 3.488201 7.544630 40 H 5.159732 7.246114 2.520732 5.647900 6.256280 41 H 4.110452 4.391626 4.985143 10.808860 4.448989 42 H 7.003758 6.004655 8.298734 14.987762 6.940092 43 H 6.625937 5.928614 7.431463 14.701759 6.849214 44 H 3.264236 3.971108 4.035028 10.905875 4.128824 45 H 2.521488 4.196608 2.733608 9.136775 3.756164 46 H 5.583320 6.871481 2.968436 9.613115 6.584648 47 H 6.623797 7.853587 3.464597 10.531458 7.699785 48 H 6.029630 6.830789 4.169473 11.308892 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956859 2.518798 1.506663 2.483359 17 C 7.216294 4.762576 4.810637 3.914175 4.677916 18 C 6.680900 4.355690 4.268617 3.669748 4.344310 19 C 10.414669 8.933243 8.936905 8.922544 9.254944 20 C 7.408187 5.334079 5.287157 4.936562 5.475495 21 C 8.397307 6.367014 6.524189 6.143353 6.765273 22 C 9.284211 7.446891 7.594052 7.342828 7.879621 23 C 9.285356 7.636660 7.628385 7.536964 7.918432 24 C 8.402690 6.804460 6.607819 6.599995 6.859487 25 C 7.418244 5.607328 5.350835 5.237084 5.548836 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592864 3.568772 2.536965 3.623759 3.675423 28 C 4.221186 4.698788 3.806975 4.768891 4.683818 29 C 4.521313 5.054416 4.348111 5.121329 5.137441 30 C 4.214170 4.367914 3.843129 4.414492 4.679887 31 C 3.558517 3.090518 2.553830 3.112256 3.643529 32 H 3.132467 4.460881 5.181550 6.618733 7.568323 33 H 1.081515 2.856864 3.537734 4.810496 5.840022 34 H 4.348835 2.645262 1.931025 2.509668 3.071932 35 H 4.876911 2.762401 2.165313 1.092981 2.159902 36 H 8.138800 5.719145 5.868595 4.950109 5.679089 37 H 8.632680 6.514230 6.807184 6.304174 7.042544 38 H 10.123106 8.306581 8.554147 8.274262 8.860702 39 H 8.657631 7.268966 6.957003 7.080259 7.202172 40 H 6.864916 5.126886 4.638930 4.612769 4.771687 41 H 3.906271 3.820707 2.739666 3.875077 3.819063 42 H 5.344953 6.099436 5.431047 6.173120 6.106524 43 H 4.867292 5.044427 4.688195 5.085135 5.397080 44 H 2.736064 1.091209 2.188959 2.810562 4.234380 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001379 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722142 1.400446 26 C 3.861021 6.236331 5.758811 10.319620 6.777511 27 C 4.886750 7.252602 6.585457 10.596483 7.417821 28 C 6.136800 8.537811 7.935504 11.943772 8.799178 29 C 6.574815 8.974337 8.560635 12.967993 9.573816 30 C 5.854491 8.179339 7.946962 12.750329 9.092494 31 C 4.506586 6.813973 6.585663 11.490556 7.752110 32 H 6.802744 8.040513 7.144888 9.018532 7.253462 33 H 5.688129 7.593709 7.199279 11.311394 8.078089 34 H 2.489414 4.245081 3.229229 7.127261 3.829904 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818110 2.734900 2.724663 4.588571 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185299 5.879613 4.636446 2.673580 3.405810 40 H 3.776280 4.027397 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337318 9.863998 6.984304 42 H 7.639954 10.041081 9.638748 13.993082 10.647232 43 H 6.488289 8.720011 8.631024 13.624692 9.850628 44 H 3.342990 5.069745 4.941464 9.816832 6.063080 45 H 2.571648 3.923344 3.505802 8.053037 4.429473 46 H 2.756881 4.791191 4.174121 8.553934 5.068634 47 H 2.695085 4.494731 4.395861 9.426960 5.581249 48 H 3.437677 5.711744 5.399180 10.229342 6.521011 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086660 9.048546 7.955413 6.740452 27 C 8.739148 9.657217 9.422714 8.216052 7.123669 28 C 10.121056 11.043106 10.790944 9.565941 8.494032 29 C 10.854828 11.875953 11.752526 10.585828 9.433786 30 C 10.305453 11.423962 11.461828 10.391282 9.153601 31 C 8.942491 10.082147 10.175678 9.154085 7.887109 32 H 8.053474 8.508961 8.218415 7.430815 6.913934 33 H 9.089917 10.064521 10.129262 9.234721 8.168135 34 H 5.155131 6.041670 5.872950 4.756762 3.573866 35 H 6.798195 8.069741 8.394607 7.545759 6.169693 36 H 2.924852 4.245390 5.261181 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130282 8.762107 7.500368 6.509239 42 H 11.934129 12.945657 12.796112 11.610044 10.478227 43 H 11.013412 12.183975 12.307546 11.286132 10.016434 44 H 7.009666 8.170433 8.489816 7.732933 6.498083 45 H 5.364789 6.456121 6.741641 6.029183 4.846690 46 H 6.425427 7.411100 7.280402 6.125330 4.893931 47 H 6.780602 7.934266 8.075966 7.110795 5.798538 48 H 7.825697 8.926545 8.915965 7.805396 6.523565 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463550 6.245176 7.015533 7.070504 33 H 3.044801 3.539019 3.907045 3.884094 3.429566 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742966 4.022188 4.969728 5.021710 4.065967 36 H 7.287384 8.326590 9.605354 10.008500 9.167027 37 H 8.326591 9.166271 10.530234 11.147915 10.474822 38 H 10.060590 10.676158 12.062280 12.863731 12.365127 39 H 8.192033 8.270445 9.572208 10.686524 10.632259 40 H 5.930973 6.198384 7.549218 8.540915 8.353811 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917545 4.969184 4.034989 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347474 3.694251 4.800370 5.516671 5.290034 47 H 4.007626 4.731025 5.656757 5.990227 5.435540 48 H 2.667862 3.178203 3.938772 4.281108 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376458 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966294 4.925183 0.000000 35 H 2.796647 7.125229 4.720378 3.515220 0.000000 36 H 7.805757 8.861679 8.518163 5.285764 5.201912 37 H 9.093297 8.518458 9.255002 5.684158 6.805444 38 H 11.009706 9.277496 10.904819 7.065710 8.938838 39 H 9.467722 7.466185 9.520622 5.037326 8.088524 40 H 7.143605 6.519846 7.581213 2.783109 5.628326 41 H 3.371841 5.124929 4.127978 3.185735 4.516324 42 H 3.388286 7.773947 4.646107 6.937072 6.028472 43 H 2.134547 7.863778 3.942473 6.556776 4.534102 44 H 2.799664 5.165072 2.694384 3.631110 2.580060 45 H 4.099122 4.604426 3.798658 2.526052 3.094572 46 H 4.288517 7.319739 6.177158 2.624150 3.062930 47 H 4.442091 8.545834 6.759370 3.894074 2.514814 48 H 3.111744 7.776601 5.647115 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866679 10.172206 7.450036 5.536429 42 H 11.070710 12.231000 13.937775 11.671736 9.566031 43 H 9.655809 11.097074 13.091921 11.581366 9.260952 44 H 5.955783 7.009137 8.973039 8.261341 6.070387 45 H 4.829083 5.474609 7.277573 6.600942 4.538235 46 H 5.804381 6.861047 8.438313 6.353473 4.009315 47 H 5.388493 6.968888 8.867553 7.527572 5.133082 48 H 6.710695 8.105470 9.918252 8.070917 5.680740 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522738 6.479685 6.126829 4.755436 4.377612 47 H 4.896006 6.910717 6.020191 4.915415 4.848548 48 H 3.518282 5.183663 4.622089 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929687836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000016 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 1316. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000096 -0.000002931 -0.000001238 2 9 -0.000000987 -0.000001324 -0.000000258 3 9 0.000001050 0.000002897 0.000000900 4 8 0.000000418 0.000000834 0.000000279 5 7 -0.000001942 0.000000710 0.000000780 6 7 -0.000002061 0.000001392 0.000001186 7 7 -0.000002940 0.000002147 0.000001641 8 7 0.000000599 -0.000001014 -0.000000590 9 7 0.000001324 0.000001199 0.000000122 10 6 -0.000002640 0.000002250 0.000001696 11 6 -0.000002545 0.000001328 0.000001316 12 6 -0.000001445 -0.000000335 0.000000264 13 6 -0.000000090 0.000000003 0.000000014 14 6 0.000000532 -0.000001143 -0.000000606 15 6 0.000001883 -0.000000869 -0.000000871 16 6 0.000000399 -0.000001485 -0.000000759 17 6 0.000000168 -0.000002565 -0.000001116 18 6 0.000000435 -0.000001525 -0.000000756 19 6 0.000000994 0.000000882 -0.000000036 20 6 0.000000628 -0.000000933 -0.000000556 21 6 0.000000204 -0.000001427 -0.000000631 22 6 0.000000482 -0.000000951 -0.000000490 23 6 0.000000985 0.000000173 -0.000000168 24 6 0.000001380 0.000000708 0.000000008 25 6 0.000001217 0.000000156 -0.000000279 26 6 -0.000000052 0.000000405 0.000000180 27 6 0.000000511 0.000001488 0.000000452 28 6 0.000000515 0.000001853 0.000000633 29 6 0.000000071 0.000001191 0.000000468 30 6 -0.000000433 0.000000100 0.000000151 31 6 -0.000000457 -0.000000280 0.000000034 32 1 -0.000002806 0.000002941 0.000002003 33 1 -0.000002577 0.000000807 0.000001093 34 1 0.000000504 0.000000564 0.000000072 35 1 0.000000115 -0.000001750 -0.000000757 36 1 0.000000046 -0.000003280 -0.000001357 37 1 -0.000000288 -0.000002259 -0.000000870 38 1 0.000000040 -0.000001286 -0.000000566 39 1 0.000001815 0.000001574 0.000000128 40 1 0.000001520 0.000000578 -0.000000205 41 1 0.000000865 0.000002033 0.000000592 42 1 0.000000121 0.000001508 0.000000591 43 1 -0.000000810 -0.000000464 0.000000036 44 1 -0.000001845 -0.000000894 0.000000133 45 1 -0.000001480 -0.000000565 0.000000175 46 1 0.000002250 -0.000000195 -0.000000727 47 1 0.000002281 -0.000001632 -0.000001315 48 1 0.000001950 -0.000000614 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 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 0.000000277 RMS 0.000000042 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= 3.23D-11 DEPred=-1.30D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00229 0.00249 0.00430 0.00660 0.00720 Eigenvalues --- 0.00743 0.01044 0.01191 0.01595 0.01632 Eigenvalues --- 0.01778 0.01839 0.01974 0.02095 0.02120 Eigenvalues --- 0.02151 0.02155 0.02184 0.02190 0.02203 Eigenvalues --- 0.02210 0.02216 0.02234 0.02244 0.02255 Eigenvalues --- 0.02271 0.02277 0.02304 0.02426 0.02457 Eigenvalues --- 0.02503 0.03038 0.03793 0.03852 0.04515 Eigenvalues --- 0.04816 0.05005 0.05228 0.05479 0.05579 Eigenvalues --- 0.05672 0.05913 0.06580 0.07177 0.07292 Eigenvalues --- 0.07712 0.08327 0.08877 0.09430 0.12860 Eigenvalues --- 0.14365 0.14865 0.15542 0.15947 0.15980 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16021 0.16042 0.16234 0.17538 0.17850 Eigenvalues --- 0.19138 0.20137 0.21898 0.22002 0.22274 Eigenvalues --- 0.22917 0.22972 0.23177 0.23714 0.23937 Eigenvalues --- 0.24424 0.24560 0.24711 0.24899 0.25040 Eigenvalues --- 0.25096 0.25437 0.25641 0.25875 0.27639 Eigenvalues --- 0.27855 0.29408 0.30396 0.31003 0.31318 Eigenvalues --- 0.33471 0.33978 0.34338 0.34577 0.34608 Eigenvalues --- 0.34692 0.34831 0.35006 0.35388 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35625 Eigenvalues --- 0.35855 0.35978 0.36167 0.36593 0.37491 Eigenvalues --- 0.38957 0.40058 0.40563 0.42561 0.42742 Eigenvalues --- 0.43696 0.43738 0.45696 0.45874 0.45984 Eigenvalues --- 0.46992 0.47050 0.47310 0.47564 0.48082 Eigenvalues --- 0.48633 0.49949 0.50253 0.51767 0.52620 Eigenvalues --- 0.52950 0.53734 0.54517 0.56412 0.60148 Eigenvalues --- 0.64620 0.68039 1.30127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.99060967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29459771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 -0.00000 0.00000 0.00001 0.00001 1.23695 D6 -0.88287 0.00000 0.00000 0.00001 0.00001 -0.88286 D7 -2.98106 -0.00000 0.00000 0.00001 0.00001 -2.98105 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 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D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.011237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947503 6.664930 2 9 0 -2.011502 10.803137 2.889735 3 9 0 2.350437 9.529460 -0.057389 4 8 0 1.107027 8.410677 4.442218 5 7 0 1.134166 11.170703 5.057499 6 7 0 2.182724 10.901429 5.860894 7 7 0 2.701722 12.555626 4.412697 8 7 0 -0.483066 7.355942 6.490668 9 7 0 3.712684 4.224970 12.039359 10 6 0 3.095484 11.756048 5.439293 11 6 0 1.462197 12.152999 4.199063 12 6 0 -0.086747 10.392941 5.137923 13 6 0 -0.044991 9.172808 4.182697 14 6 0 -1.330242 8.307952 4.366115 15 6 0 -1.303570 7.079368 3.446965 16 6 0 -1.463249 7.860840 5.798747 17 6 0 -2.194698 7.255970 8.035831 18 6 0 -0.876001 7.013154 7.769673 19 6 0 2.938076 4.698268 11.320496 20 6 0 0.107472 6.424446 8.696821 21 6 0 -0.143001 6.372005 10.074298 22 6 0 0.779593 5.803804 10.938403 23 6 0 1.975763 5.285753 10.427670 24 6 0 2.242407 5.340242 9.055334 25 6 0 1.310179 5.907531 8.199282 26 6 0 0.061083 9.664466 2.744107 27 6 0 1.175295 9.353169 1.965816 28 6 0 1.265843 9.842490 0.671815 29 6 0 0.286645 10.641013 0.103425 30 6 0 -0.829845 10.957614 0.870884 31 6 0 -0.920226 10.467500 2.162850 32 1 0 4.075912 11.808825 5.890922 33 1 0 0.774534 12.537145 3.457964 34 1 0 0.973777 7.975254 5.303786 35 1 0 -2.195498 8.928240 4.118761 36 1 0 -2.751212 7.051480 8.938390 37 1 0 -1.057099 6.792553 10.479346 38 1 0 0.584382 5.766338 12.004036 39 1 0 3.171403 4.937492 8.667882 40 1 0 1.505825 5.947227 7.134020 41 1 0 1.965610 8.736361 2.373617 42 1 0 0.400010 11.002641 -0.911412 43 1 0 -1.629120 11.578426 0.483683 44 1 0 -0.935021 11.038162 4.903702 45 1 0 -0.171294 10.052913 6.171595 46 1 0 -0.415639 6.478936 3.655560 47 1 0 -2.191435 6.465183 3.611196 48 1 0 -1.283108 7.385999 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828269 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660525 4.226026 4.800438 0.000000 5 N 5.455274 3.837907 5.507728 2.827906 0.000000 6 N 5.987581 5.140913 6.077540 3.061635 1.348120 7 N 7.641792 5.254057 5.409506 4.441231 2.188838 8 N 2.555509 5.214018 7.458550 2.799466 4.384269 9 N 9.343829 12.639391 13.278729 9.056829 10.180292 10 C 7.260373 5.787020 5.977149 4.017416 2.082106 11 C 6.584033 3.950070 5.078318 3.766994 1.345147 12 C 4.072472 2.987857 5.803165 2.416293 1.449831 13 C 4.022177 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882760 2.440620 3.840138 15 C 3.723282 3.831205 5.624519 2.928121 5.027465 16 C 1.734123 4.173732 7.184902 2.957839 4.272143 17 C 1.716959 6.252859 9.556527 5.014857 5.939439 18 C 2.539534 6.282287 8.832021 4.117940 5.355546 19 C 8.188717 11.525861 12.375055 8.027790 9.185403 20 C 3.984518 7.575304 9.555532 4.800611 6.068420 21 C 4.696665 8.645472 10.901277 6.118749 7.058820 22 C 6.071687 9.877479 11.715609 7.007383 7.969590 23 C 6.755367 10.156785 11.317503 6.807752 8.011221 24 C 6.293537 9.271115 10.030101 5.656633 7.155778 25 C 4.977570 7.949328 9.075964 4.519131 6.132109 26 C 5.240819 2.369259 3.620463 2.355752 2.961763 27 C 6.417434 3.621010 2.346358 2.650570 3.586589 28 C 7.575746 4.072224 1.343901 4.036242 4.584290 29 C 7.801849 3.615423 2.349607 4.946974 5.053880 30 C 6.868937 2.344342 3.607701 4.795080 4.629308 31 C 5.549075 1.353477 4.062834 3.679102 3.618565 32 H 8.065721 6.861133 6.599634 4.739244 3.123406 33 H 6.731936 3.330415 4.887468 4.255237 2.134246 34 H 4.165582 4.768275 5.749169 0.974498 3.208937 35 H 2.834423 2.249355 6.202195 3.358447 4.122685 36 H 2.452826 7.156000 10.634437 6.078568 6.864800 37 H 4.417729 8.637006 11.407224 6.614279 7.305222 38 H 6.771100 10.732122 12.757664 8.027875 8.818379 39 H 7.120637 9.729094 9.893963 5.846443 7.485861 40 H 4.918535 7.346115 8.078497 3.670616 5.633362 41 H 6.582502 4.511691 2.585902 2.263260 3.717598 42 H 8.834307 4.505986 2.589167 5.989950 6.016238 43 H 7.291830 2.556634 4.508647 5.761175 5.359271 44 H 4.094752 2.295672 6.138635 3.359554 2.079124 45 H 3.531292 3.836640 6.740427 2.705880 2.048143 46 H 4.207409 4.672471 5.544625 2.582434 5.136147 47 H 3.481085 4.401218 6.593702 3.918596 5.940819 48 H 4.619245 3.528232 4.881588 3.307311 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480349 6.441860 0.000000 9 N 9.224387 11.339659 7.628583 0.000000 10 C 1.319565 1.359512 5.768219 10.032894 0.000000 11 C 2.201651 1.320671 5.661029 11.374910 2.088868 12 C 2.435518 3.602599 3.348187 10.005467 3.474980 13 C 3.281339 4.363576 2.969788 10.016405 4.256142 14 C 4.615346 5.856760 2.477449 10.048906 5.712104 15 C 5.708717 6.853059 3.164467 10.350827 6.722529 16 C 4.747859 6.427218 1.301705 8.885667 6.006988 17 C 6.097667 8.073933 2.308074 7.753217 7.414765 18 C 5.302633 7.401918 1.381215 6.860045 6.610477 19 C 8.298012 10.464780 6.488041 1.157927 9.188339 20 C 5.691443 7.916768 2.466481 5.385890 6.925726 21 C 6.608892 8.853437 3.731780 4.830893 7.807623 22 C 7.330460 9.584702 4.877067 3.508254 8.428094 23 C 7.241139 9.463507 5.082471 2.596092 8.246357 24 C 6.413642 8.592253 4.250737 3.508554 7.413910 25 C 5.582868 7.776361 2.869318 4.832104 6.708950 26 C 3.968098 4.256287 4.434196 11.372072 4.565779 27 C 4.310876 4.309633 5.216643 11.585036 4.639612 28 C 5.374809 4.839118 6.565109 12.913738 5.453269 29 C 6.067238 5.297940 7.223643 13.977477 6.132241 30 C 5.829145 5.250719 6.683881 13.809341 6.075860 31 C 4.846867 4.747693 5.348169 12.568949 5.340540 32 H 2.099626 2.152036 6.400948 9.769855 1.080737 33 H 3.229959 2.150793 6.133817 12.303061 3.150013 34 H 3.214720 4.975906 1.978542 8.181333 4.337558 35 H 5.108554 6.101401 3.321217 10.943639 6.142865 36 H 6.974010 8.972849 3.350900 7.706304 8.280127 37 H 6.979213 9.173112 4.068965 5.637104 8.202583 38 H 8.164683 10.402211 5.836395 3.487597 9.234615 39 H 6.665224 8.738602 4.893292 3.488199 7.544684 40 H 5.159764 7.246151 2.520728 5.647898 6.256318 41 H 4.110445 4.391639 4.985146 10.808862 4.448989 42 H 7.003745 6.004647 8.298736 14.987766 6.940077 43 H 6.625925 5.928598 7.431466 14.701763 6.849198 44 H 3.264237 3.971106 4.035030 10.905886 4.128824 45 H 2.521490 4.196607 2.733617 9.136787 3.756165 46 H 5.583317 6.871489 2.968421 9.613090 6.584649 47 H 6.623797 7.853591 3.464583 10.531434 7.699786 48 H 6.029627 6.830793 4.169464 11.308872 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339674 1.550137 0.000000 14 C 4.754998 2.547380 1.559964 0.000000 15 C 5.827251 3.914047 2.551042 1.534591 0.000000 16 C 5.435057 2.956853 2.518796 1.506663 2.483360 17 C 7.216270 4.762554 4.810628 3.914174 4.677926 18 C 6.680900 4.355685 4.268615 3.669747 4.344307 19 C 10.414702 8.933256 8.936910 8.922542 9.254927 20 C 7.408199 5.334082 5.287159 4.936560 5.475486 21 C 8.397318 6.367017 6.524191 6.143353 6.765267 22 C 9.284230 7.446898 7.594056 7.342828 7.879611 23 C 9.285384 7.636671 7.628390 7.536963 7.918417 24 C 8.402723 6.804472 6.607824 6.599992 6.859469 25 C 7.418270 5.607337 5.350839 5.237081 5.548820 26 C 3.205123 2.506568 1.523982 2.531170 3.006496 27 C 3.592875 3.568773 2.536965 3.623759 3.675425 28 C 4.221195 4.698789 3.806975 4.768891 4.683822 29 C 4.521313 5.054416 4.348111 5.121330 5.137446 30 C 4.214164 4.367914 3.843128 4.414493 4.679893 31 C 3.558512 3.090518 2.553830 3.112256 3.643535 32 H 3.132467 4.460882 5.181550 6.618735 7.568323 33 H 1.081515 2.856864 3.537742 4.810498 5.840031 34 H 4.348852 2.645266 1.931026 2.509664 3.071922 35 H 4.876910 2.762403 2.165313 1.092981 2.159902 36 H 8.138768 5.719117 5.868584 4.950109 5.679102 37 H 8.632682 6.514230 6.807185 6.304176 7.042542 38 H 10.123122 8.306587 8.554150 8.274263 8.860693 39 H 8.657671 7.268981 6.957009 7.080255 7.202152 40 H 6.864946 5.126896 4.638934 4.612764 4.771668 41 H 3.906289 3.820708 2.739666 3.875077 3.819062 42 H 5.344953 6.099436 5.431046 6.173120 6.106530 43 H 4.867281 5.044426 4.688195 5.085136 5.397087 44 H 2.736061 1.091209 2.188959 2.810559 4.234379 45 H 3.312028 1.091442 2.178589 2.765467 4.188989 46 H 6.001388 4.198215 2.769874 2.164876 1.091994 47 H 6.785710 4.710402 3.502152 2.169643 1.092016 48 H 5.788089 4.239790 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765107 2.455003 2.421152 25 C 4.155706 3.758879 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758810 10.319624 6.777513 27 C 4.886750 7.252598 6.585457 10.596487 7.417823 28 C 6.136800 8.537808 7.935504 11.943776 8.799180 29 C 6.574814 8.974332 8.560634 12.967998 9.573818 30 C 5.854489 8.179331 7.946961 12.750334 9.092495 31 C 4.506584 6.813964 6.585661 11.490561 7.752111 32 H 6.802748 8.040502 7.144900 9.018589 7.253490 33 H 5.688124 7.593682 7.199275 11.311423 8.078098 34 H 2.489412 4.245077 3.229228 7.127265 3.829906 35 H 2.120821 4.259098 4.328716 9.803632 5.703620 36 H 3.488735 1.079879 2.209929 6.601517 2.936597 37 H 4.818112 2.734896 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027400 2.685768 4.597588 2.150692 41 H 4.924949 7.180556 6.337319 9.864001 6.984306 42 H 7.639953 10.041076 9.638747 13.993086 10.647234 43 H 6.488287 8.720002 8.631022 13.624697 9.850629 44 H 3.342978 5.069713 4.941453 9.816841 6.063078 45 H 2.571643 3.923319 3.505796 8.053048 4.429475 46 H 2.756882 4.791201 4.174116 8.553912 5.068622 47 H 2.695087 4.494746 4.395858 9.426938 5.581238 48 H 3.437677 5.711752 5.399178 10.229325 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086663 9.048551 7.955418 6.740455 27 C 8.739150 9.657219 9.422717 8.216056 7.123673 28 C 10.121058 11.043109 10.790948 9.565945 8.494035 29 C 10.854830 11.875956 11.752530 10.585832 9.433789 30 C 10.305455 11.423965 11.461833 10.391286 9.153604 31 C 8.942493 10.082151 10.175682 9.154090 7.887112 32 H 8.053501 8.508998 8.218465 7.430868 6.913977 33 H 9.089923 10.064534 10.129286 9.234750 8.168157 34 H 5.155133 6.041673 5.872954 4.756767 3.573870 35 H 6.798199 8.069744 8.394609 7.545759 6.169692 36 H 2.924849 4.245389 5.261182 5.279985 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326879 9.130284 8.762110 7.500372 6.509243 42 H 11.934131 12.945659 12.796116 11.610048 10.478230 43 H 11.013414 12.183978 12.307551 11.286136 10.016437 44 H 7.009664 8.170435 8.489823 7.732941 6.498088 45 H 5.364791 6.456127 6.741650 6.029194 4.846697 46 H 6.425416 7.411085 7.280382 6.125307 4.893911 47 H 6.780594 7.934254 8.075947 7.110772 5.798518 48 H 7.825691 8.926535 8.915950 7.805379 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533496 5.463541 6.245162 7.015515 7.070488 33 H 3.044813 3.539042 3.907068 3.884107 3.429568 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022186 4.969726 5.021707 4.065965 36 H 7.287375 8.326586 9.605350 10.008493 9.167017 37 H 8.326592 9.166272 10.530235 11.147916 10.474824 38 H 10.060593 10.676160 12.062282 12.863733 12.365131 39 H 8.192038 8.270450 9.572213 10.686529 10.632264 40 H 5.930976 6.198389 7.549222 8.540918 8.353814 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746472 3.990464 4.917550 4.969190 4.034994 45 H 3.457247 4.471187 5.688341 6.113775 5.417537 46 H 3.347478 3.694256 4.800377 5.516679 5.290042 47 H 4.007629 4.731026 5.656760 5.990232 5.435547 48 H 2.667865 3.178203 3.938775 4.281115 3.911059 31 32 33 34 35 31 C 0.000000 32 H 6.376446 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966310 4.925200 0.000000 35 H 2.796646 7.125230 4.720374 3.515219 0.000000 36 H 7.805745 8.861660 8.518126 5.285759 5.201910 37 H 9.093299 8.518475 9.255000 5.684159 6.805450 38 H 11.009710 9.277531 10.904830 7.065713 8.938843 39 H 9.467727 7.466248 9.520658 5.037331 8.088522 40 H 7.143607 6.519890 7.581239 2.783115 5.628322 41 H 3.371841 5.124924 4.128005 3.185734 4.516321 42 H 3.388286 7.773927 4.646119 6.937071 6.028469 43 H 2.134547 7.863760 3.942467 6.556776 4.534100 44 H 2.799668 5.165072 2.694380 3.631112 2.580059 45 H 4.099123 4.604428 3.798656 2.526053 3.094578 46 H 4.288524 7.319740 6.177171 2.624136 3.062930 47 H 4.442096 8.545835 6.759376 3.894064 2.514814 48 H 3.111753 7.776597 5.647127 3.725552 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709136 2.464195 0.000000 39 H 6.294401 4.960129 4.302276 0.000000 40 H 4.753682 4.298182 4.959721 2.479203 0.000000 41 H 8.257329 8.866679 10.172207 7.450041 5.536434 42 H 11.070704 12.231001 13.937778 11.671741 9.566034 43 H 9.655797 11.097075 13.091925 11.581371 9.260954 44 H 5.955745 7.009130 8.973040 8.261352 6.070392 45 H 4.829052 5.474608 7.277578 6.600955 4.538243 46 H 5.804395 6.861041 8.438299 6.353447 4.009292 47 H 5.388515 6.968886 8.867542 7.527545 5.133059 48 H 6.710707 8.105469 9.918243 8.070895 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484782 5.966500 4.506687 0.000000 45 H 4.552395 7.169195 6.066695 1.778073 0.000000 46 H 3.522739 6.479693 6.126838 4.755434 4.377607 47 H 4.896005 6.910723 6.020198 4.915412 4.848548 48 H 3.518278 5.183670 4.622100 4.442301 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929379980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000028 0.000007 -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 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2827 1739. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000003080 -0.000001260 2 9 -0.000001018 -0.000001286 -0.000000230 3 9 0.000001002 0.000002894 0.000000918 4 8 0.000000303 0.000000880 0.000000204 5 7 -0.000002017 0.000000842 0.000000968 6 7 -0.000002118 0.000001426 0.000001009 7 7 -0.000002905 0.000002122 0.000001548 8 7 0.000000627 -0.000000712 -0.000000380 9 7 0.000001158 0.000001318 0.000000178 10 6 -0.000002638 0.000002219 0.000001892 11 6 -0.000002543 0.000001077 0.000001171 12 6 -0.000001373 -0.000000241 0.000000352 13 6 0.000000042 0.000000013 -0.000000046 14 6 0.000000578 -0.000001118 -0.000000620 15 6 0.000001939 -0.000000902 -0.000000888 16 6 0.000000448 -0.000001544 -0.000000750 17 6 0.000000184 -0.000002794 -0.000001181 18 6 0.000000471 -0.000001470 -0.000000782 19 6 0.000001542 0.000000559 0.000000112 20 6 0.000000631 -0.000000935 -0.000000500 21 6 0.000000225 -0.000001440 -0.000000813 22 6 0.000000302 -0.000000839 -0.000000482 23 6 0.000000759 0.000000299 -0.000000179 24 6 0.000001423 0.000000750 -0.000000229 25 6 0.000001053 0.000000216 -0.000000222 26 6 -0.000000023 0.000000412 0.000000239 27 6 0.000000479 0.000001506 0.000000457 28 6 0.000000549 0.000001832 0.000000610 29 6 0.000000080 0.000001168 0.000000494 30 6 -0.000000461 0.000000106 0.000000133 31 6 -0.000000398 -0.000000296 0.000000042 32 1 -0.000002786 0.000002954 0.000002001 33 1 -0.000002581 0.000000768 0.000001056 34 1 0.000000529 0.000000573 0.000000127 35 1 0.000000091 -0.000001719 -0.000000754 36 1 0.000000015 -0.000003343 -0.000001405 37 1 -0.000000281 -0.000002295 -0.000000871 38 1 0.000000069 -0.000001308 -0.000000536 39 1 0.000001850 0.000001569 0.000000166 40 1 0.000001517 0.000000564 -0.000000193 41 1 0.000000866 0.000002033 0.000000581 42 1 0.000000121 0.000001509 0.000000582 43 1 -0.000000799 -0.000000453 0.000000031 44 1 -0.000001843 -0.000000870 0.000000081 45 1 -0.000001480 -0.000000560 0.000000175 46 1 0.000002208 -0.000000178 -0.000000722 47 1 0.000002232 -0.000001645 -0.000001306 48 1 0.000001946 -0.000000582 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 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 0.000000533 RMS 0.000000094 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 107 199 DE= 1.82D-12 DEPred=-1.01D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00278 0.00431 0.00656 0.00718 Eigenvalues --- 0.00743 0.01044 0.01191 0.01604 0.01631 Eigenvalues --- 0.01778 0.01839 0.01974 0.02095 0.02120 Eigenvalues --- 0.02151 0.02155 0.02184 0.02190 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02244 0.02255 Eigenvalues --- 0.02271 0.02277 0.02303 0.02426 0.02459 Eigenvalues --- 0.02504 0.03041 0.03788 0.03849 0.04515 Eigenvalues --- 0.04814 0.05012 0.05227 0.05489 0.05579 Eigenvalues --- 0.05672 0.05923 0.06580 0.07176 0.07293 Eigenvalues --- 0.07726 0.08321 0.08878 0.09431 0.12867 Eigenvalues --- 0.14367 0.14843 0.15544 0.15946 0.15980 Eigenvalues --- 0.15989 0.16000 0.16002 0.16006 0.16012 Eigenvalues --- 0.16021 0.16042 0.16234 0.17523 0.17850 Eigenvalues --- 0.19172 0.20146 0.21898 0.22001 0.22274 Eigenvalues --- 0.22917 0.22974 0.23174 0.23752 0.23938 Eigenvalues --- 0.24435 0.24561 0.24711 0.24901 0.25040 Eigenvalues --- 0.25099 0.25442 0.25644 0.25879 0.27640 Eigenvalues --- 0.27862 0.29408 0.30396 0.30996 0.31315 Eigenvalues --- 0.33471 0.33979 0.34329 0.34576 0.34609 Eigenvalues --- 0.34692 0.34826 0.35005 0.35387 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35588 0.35625 Eigenvalues --- 0.35854 0.35978 0.36167 0.36587 0.37496 Eigenvalues --- 0.38963 0.40058 0.40569 0.42561 0.42741 Eigenvalues --- 0.43695 0.43769 0.45695 0.45875 0.45979 Eigenvalues --- 0.46991 0.47068 0.47311 0.47563 0.48082 Eigenvalues --- 0.48634 0.49949 0.50246 0.51792 0.52624 Eigenvalues --- 0.52951 0.53735 0.54502 0.56404 0.60152 Eigenvalues --- 0.64620 0.68030 1.30128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.48476230D-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= 2.33879908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -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 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.041153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.947417 6.664903 2 9 0 -2.011504 10.803153 2.889742 3 9 0 2.350421 9.529458 -0.057394 4 8 0 1.107015 8.410671 4.442212 5 7 0 1.134185 11.170683 5.057510 6 7 0 2.182726 10.901397 5.860924 7 7 0 2.701778 12.555567 4.412715 8 7 0 -0.483066 7.355963 6.490671 9 7 0 3.712707 4.225046 12.039378 10 6 0 3.095509 11.755995 5.439328 11 6 0 1.462249 12.152961 4.199067 12 6 0 -0.086743 10.392944 5.137924 13 6 0 -0.044998 9.172811 4.182697 14 6 0 -1.330254 8.307964 4.366116 15 6 0 -1.303600 7.079389 3.446951 16 6 0 -1.463258 7.860834 5.798743 17 6 0 -2.194721 7.255890 8.035803 18 6 0 -0.876008 7.013135 7.769663 19 6 0 2.938098 4.698329 11.320506 20 6 0 0.107473 6.424450 8.696816 21 6 0 -0.143004 6.372007 10.074292 22 6 0 0.779596 5.803826 10.938402 23 6 0 1.975778 5.285795 10.427675 24 6 0 2.242427 5.340286 9.055340 25 6 0 1.310191 5.907556 8.199283 26 6 0 0.061075 9.664472 2.744108 27 6 0 1.175284 9.353171 1.965813 28 6 0 1.265831 9.842492 0.671812 29 6 0 0.286634 10.641020 0.103426 30 6 0 -0.829852 10.957625 0.870888 31 6 0 -0.920231 10.467512 2.162854 32 1 0 4.075931 11.808758 5.890971 33 1 0 0.774605 12.537110 3.457953 34 1 0 0.973771 7.975262 5.303787 35 1 0 -2.195507 8.928262 4.118775 36 1 0 -2.751241 7.051356 8.938349 37 1 0 -1.057111 6.792540 10.479335 38 1 0 0.584383 5.766358 12.004034 39 1 0 3.171431 4.937552 8.667893 40 1 0 1.505840 5.947253 7.134021 41 1 0 1.965597 8.736359 2.373611 42 1 0 0.399998 11.002648 -0.911412 43 1 0 -1.629125 11.578442 0.483689 44 1 0 -0.935002 11.038179 4.903694 45 1 0 -0.171304 10.052918 6.171595 46 1 0 -0.415674 6.478947 3.655534 47 1 0 -2.191471 6.465212 3.611182 48 1 0 -1.283144 7.386032 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828307 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660537 4.226026 4.800437 0.000000 5 N 5.455337 3.837924 5.507731 2.827896 0.000000 6 N 5.987626 5.140928 6.077568 3.061636 1.348119 7 N 7.641857 5.254088 5.409498 4.441205 2.188838 8 N 2.555509 5.214013 7.458545 2.799456 4.384238 9 N 9.343828 12.639380 13.278724 9.056822 10.180232 10 C 7.260424 5.787044 5.977172 4.017404 2.082106 11 C 6.584105 3.950098 5.078295 3.766967 1.345147 12 C 4.072537 2.987859 5.803164 2.416294 1.449831 13 C 4.022203 2.863022 4.882991 1.405468 2.479368 14 C 2.842626 2.978212 5.882760 2.440620 3.840137 15 C 3.723243 3.831192 5.624513 2.928127 5.027463 16 C 1.734123 4.173739 7.184901 2.957838 4.272147 17 C 1.716959 6.252886 9.556530 5.014866 5.939482 18 C 2.539534 6.282294 8.832019 4.117939 5.355544 19 C 8.188716 11.525850 12.375047 8.027782 9.185346 20 C 3.984517 7.575303 9.555527 4.800606 6.068395 21 C 4.696665 8.645468 10.901273 6.118745 7.058797 22 C 6.071687 9.877471 11.715603 7.007377 7.969553 23 C 6.755366 10.156776 11.317496 6.807743 8.011171 24 C 6.293535 9.271108 10.030092 5.656622 7.155723 25 C 4.977567 7.949324 9.075956 4.519121 6.132065 26 C 5.240839 2.369259 3.620463 2.355751 2.961768 27 C 6.417446 3.621010 2.346358 2.650569 3.586591 28 C 7.575757 4.072224 1.343901 4.036242 4.584296 29 C 7.801864 3.615423 2.349607 4.946973 5.053894 30 C 6.868960 2.344342 3.607701 4.795079 4.629325 31 C 5.549102 1.353477 4.062833 3.679102 3.618579 32 H 8.065764 6.861158 6.599670 4.739236 3.123406 33 H 6.732018 3.330446 4.887416 4.255203 2.134246 34 H 4.165594 4.768275 5.749170 0.974499 3.208910 35 H 2.834428 2.249354 6.202201 3.358447 4.122684 36 H 2.452826 7.156034 10.634441 6.078579 6.864859 37 H 4.417730 8.637002 11.407220 6.614277 7.305211 38 H 6.771102 10.732113 12.757659 8.027870 8.818345 39 H 7.120635 9.729086 9.893952 5.846431 7.485797 40 H 4.918531 7.346113 8.078488 3.670603 5.633316 41 H 6.582509 4.511692 2.585901 2.263259 3.717592 42 H 8.834322 4.505986 2.589167 5.989950 6.016253 43 H 7.291856 2.556634 4.508647 5.761175 5.359290 44 H 4.094844 2.295669 6.138619 3.359553 2.079124 45 H 3.531356 3.836632 6.740432 2.705890 2.048142 46 H 4.207370 4.672459 5.544614 2.582442 5.136146 47 H 3.481022 4.401204 6.593697 3.918601 5.940818 48 H 4.619211 3.528210 4.881585 3.307318 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480305 6.441818 0.000000 9 N 9.224305 11.339557 7.628585 0.000000 10 C 1.319565 1.359512 5.768172 10.032786 0.000000 11 C 2.201651 1.320671 5.660997 11.374835 2.088868 12 C 2.435517 3.602599 3.348171 10.005441 3.474979 13 C 3.281343 4.363568 2.969779 10.016395 4.256142 14 C 4.615342 5.856756 2.477452 10.048912 5.712100 15 C 5.708720 6.853050 3.164490 10.350865 6.722527 16 C 4.747852 6.427218 1.301705 8.885668 6.006981 17 C 6.097693 8.073974 2.308074 7.753214 7.414793 18 C 5.302615 7.401906 1.381215 6.860045 6.610456 19 C 8.297932 10.464684 6.488042 1.157927 9.188236 20 C 5.691399 7.916726 2.466481 5.385890 6.925674 21 C 6.608848 8.853398 3.731776 4.830892 7.807573 22 C 7.330402 9.584643 4.877064 3.508252 8.428024 23 C 7.241066 9.463425 5.082471 2.596093 8.246265 24 C 6.413565 8.592162 4.250740 3.508557 7.413812 25 C 5.582803 7.776289 2.869322 4.832106 6.708871 26 C 3.968114 4.256289 4.434190 11.372063 4.565794 27 C 4.310897 4.309624 5.216637 11.585029 4.639626 28 C 5.374835 4.839120 6.565104 12.913732 5.453295 29 C 6.067268 5.297961 7.223637 13.977469 6.132275 30 C 5.829172 5.250750 6.683876 13.809332 6.075895 31 C 4.846887 4.747715 5.348163 12.568939 5.340565 32 H 2.099626 2.152036 6.400897 9.769725 1.080737 33 H 3.229958 2.150793 6.133792 12.302996 3.150014 34 H 3.214692 4.975864 1.978535 8.181325 4.337521 35 H 5.108549 6.101405 3.321215 10.943637 6.142864 36 H 6.974051 8.972910 3.350899 7.706299 8.280172 37 H 6.979182 9.173092 4.068958 5.637103 8.202549 38 H 8.164627 10.402156 5.836392 3.487593 9.234548 39 H 6.665138 8.738493 4.893297 3.488203 7.544571 40 H 5.159699 7.246074 2.520736 5.647901 6.256238 41 H 4.110460 4.391612 4.985140 10.808857 4.448991 42 H 7.003777 6.004671 8.298731 14.987758 6.940116 43 H 6.625953 5.928638 7.431461 14.701753 6.849237 44 H 3.264235 3.971109 4.035029 10.905869 4.128824 45 H 2.521487 4.196608 2.733600 9.136767 3.756163 46 H 5.583323 6.871474 2.968451 9.613139 6.584646 47 H 6.623796 7.853583 3.464612 10.531483 7.699783 48 H 6.029633 6.830786 4.169483 11.308911 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914049 2.551043 1.534591 0.000000 16 C 5.435063 2.956866 2.518800 1.506664 2.483359 17 C 7.216320 4.762603 4.810647 3.914175 4.677906 18 C 6.680899 4.355697 4.268619 3.669748 4.344313 19 C 10.414632 8.933231 8.936899 8.922546 9.254961 20 C 7.408172 5.334077 5.287155 4.936563 5.475505 21 C 8.397294 6.367012 6.524186 6.143352 6.765281 22 C 9.284189 7.446885 7.594048 7.342828 7.879632 23 C 9.285324 7.636651 7.628380 7.536966 7.918447 24 C 8.402655 6.804449 6.607814 6.599999 6.859505 25 C 7.418216 5.607321 5.350831 5.237087 5.548852 26 C 3.205116 2.506566 1.523982 2.531170 3.006490 27 C 3.592854 3.568771 2.536965 3.623760 3.675421 28 C 4.221181 4.698788 3.806975 4.768890 4.683814 29 C 4.521317 5.054416 4.348111 5.121328 5.137434 30 C 4.214182 4.367914 3.843129 4.414491 4.679878 31 C 3.558526 3.090518 2.553830 3.112255 3.643522 32 H 3.132467 4.460881 5.181551 6.618730 7.568323 33 H 1.081515 2.856864 3.537726 4.810495 5.840015 34 H 4.348815 2.645257 1.931025 2.509671 3.071945 35 H 4.876915 2.762398 2.165313 1.092982 2.159902 36 H 8.138836 5.719177 5.868607 4.950109 5.679075 37 H 8.632674 6.514231 6.807181 6.304171 7.042547 38 H 10.123085 8.306575 8.554143 8.274261 8.860711 39 H 8.657588 7.268953 6.956998 7.080264 7.202194 40 H 6.864887 5.126879 4.638926 4.612774 4.771705 41 H 3.906254 3.820706 2.739666 3.875078 3.819065 42 H 5.344959 6.099435 5.431047 6.173119 6.106516 43 H 4.867309 5.044427 4.688196 5.085134 5.397070 44 H 2.736065 1.091209 2.188959 2.810567 4.234381 45 H 3.312030 1.091442 2.178590 2.765462 4.188991 46 H 6.001371 4.198220 2.769875 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788076 4.239787 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722142 1.400446 26 C 3.861023 6.236338 5.758812 10.319614 6.777509 27 C 4.886750 7.252606 6.585457 10.596478 7.417818 28 C 6.136800 8.537815 7.935504 11.943767 8.799176 29 C 6.574815 8.974343 8.560635 12.967988 9.573814 30 C 5.854492 8.179347 7.946964 12.750324 9.092492 31 C 4.506588 6.813983 6.585665 11.490551 7.752109 32 H 6.802737 8.040521 7.144871 9.018465 7.253427 33 H 5.688136 7.593740 7.199282 11.311363 8.078080 34 H 2.489415 4.245085 3.229228 7.127256 3.829900 35 H 2.120821 4.259100 4.328714 9.803630 5.703617 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724662 4.588571 2.160815 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185301 5.879610 4.636446 2.673580 3.405810 40 H 3.776282 4.027392 2.685768 4.597589 2.150692 41 H 4.924948 7.180560 6.337317 9.863993 6.984302 42 H 7.639954 10.041086 9.638748 13.993077 10.647230 43 H 6.488291 8.720021 8.631027 13.624686 9.850628 44 H 3.343006 5.069784 4.941481 9.816826 6.063087 45 H 2.571652 3.923372 3.505811 8.053030 4.429474 46 H 2.756880 4.791179 4.174125 8.553957 5.068647 47 H 2.695084 4.494713 4.395864 9.426983 5.581261 48 H 3.437676 5.711735 5.399183 10.229359 6.521020 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038257 9.086656 9.048542 7.955409 6.740449 27 C 8.739145 9.657213 9.422709 8.216047 7.123666 28 C 10.121053 11.043103 10.790939 9.565936 8.494028 29 C 10.854826 11.875949 11.752521 10.585824 9.433783 30 C 10.305451 11.423958 11.461824 10.391278 9.153599 31 C 8.942488 10.082144 10.175673 9.154081 7.887107 32 H 8.053437 8.508912 8.218356 7.430753 6.913885 33 H 9.089909 10.064505 10.129236 9.234691 8.168112 34 H 5.155127 6.041666 5.872945 4.756756 3.573861 35 H 6.798190 8.069737 8.394605 7.545760 6.169694 36 H 2.924856 4.245392 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130278 8.762102 7.500363 6.509235 42 H 11.934127 12.945653 12.796108 11.610040 10.478224 43 H 11.013410 12.183971 12.307542 11.286128 10.016432 44 H 7.009672 8.170434 8.489813 7.732929 6.498084 45 H 5.364788 6.456117 6.741635 6.029177 4.846687 46 H 6.425437 7.411115 7.280422 6.125353 4.893951 47 H 6.780612 7.934281 8.075987 7.110819 5.798559 48 H 7.825703 8.926555 8.915980 7.805414 6.523580 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533514 5.463563 6.245197 7.015558 7.070528 33 H 3.044790 3.538996 3.907025 3.884086 3.429571 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742968 4.022191 4.969731 5.021712 4.065969 36 H 7.287394 8.326596 9.605359 10.008508 9.167039 37 H 8.326589 9.166269 10.530232 11.147912 10.474820 38 H 10.060586 10.676155 12.062276 12.863727 12.365123 39 H 8.192028 8.270439 9.572202 10.686519 10.632255 40 H 5.930970 6.198380 7.549214 8.540912 8.353809 41 H 2.150783 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746462 3.990452 4.917536 4.969176 4.034981 45 H 3.457247 4.471191 5.688343 6.113775 5.417534 46 H 3.347470 3.694248 4.800364 5.516662 5.290024 47 H 4.007623 4.731023 5.656753 5.990220 5.435531 48 H 2.667857 3.178201 3.938768 4.281099 3.911037 31 32 33 34 35 31 C 0.000000 32 H 6.376475 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434412 4.966274 4.925163 0.000000 35 H 2.796649 7.125227 4.720385 3.515222 0.000000 36 H 7.805770 8.861696 8.518205 5.285769 5.201914 37 H 9.093295 8.518430 9.255003 5.684155 6.805437 38 H 11.009702 9.277448 10.904805 7.065705 8.938833 39 H 9.467718 7.466116 9.520585 5.037321 8.088526 40 H 7.143603 6.519799 7.581187 2.783105 5.628329 41 H 3.371841 5.124935 4.127949 3.185736 4.516327 42 H 3.388286 7.773976 4.646100 6.937073 6.028474 43 H 2.134547 7.863804 3.942487 6.556776 4.534103 44 H 2.799658 5.165071 2.694387 3.631109 2.580061 45 H 4.099120 4.604425 3.798659 2.526053 3.094562 46 H 4.288510 7.319739 6.177147 2.624167 3.062930 47 H 4.442084 8.545832 6.759366 3.894087 2.514813 48 H 3.111734 7.776604 5.647103 3.725576 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959721 2.479204 0.000000 41 H 8.257334 8.866677 10.172203 7.450030 5.536424 42 H 11.070718 12.230997 13.937771 11.671731 9.566028 43 H 9.655823 11.097072 13.091917 11.581362 9.260951 44 H 5.955830 7.009146 8.973041 8.261334 6.070387 45 H 4.829117 5.474609 7.277569 6.600935 4.538233 46 H 5.804365 6.861053 8.438327 6.353500 4.009338 47 H 5.388470 6.968891 8.867566 7.527601 5.133106 48 H 6.710682 8.105472 9.918260 8.070939 5.680758 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484771 5.966485 4.506677 0.000000 45 H 4.552401 7.169195 6.066691 1.778074 0.000000 46 H 3.522739 6.479675 6.126819 4.755439 4.377619 47 H 4.896009 6.910709 6.020180 4.915417 4.848548 48 H 3.518286 5.183653 4.622075 4.442293 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929266521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000059 -0.000015 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 2012. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000036 -0.000002888 -0.000001256 2 9 -0.000000946 -0.000001356 -0.000000305 3 9 0.000001088 0.000002888 0.000000875 4 8 0.000000575 0.000000784 0.000000305 5 7 -0.000001927 0.000000714 0.000000646 6 7 -0.000002042 0.000001426 0.000001481 7 7 -0.000003015 0.000002200 0.000001715 8 7 0.000000610 -0.000000995 -0.000000631 9 7 0.000001429 0.000001173 0.000000116 10 6 -0.000002600 0.000002199 0.000001471 11 6 -0.000002476 0.000001374 0.000001299 12 6 -0.000001540 -0.000000383 0.000000254 13 6 -0.000000263 -0.000000035 0.000000160 14 6 0.000000552 -0.000001030 -0.000000605 15 6 0.000001750 -0.000000845 -0.000000865 16 6 0.000000419 -0.000001502 -0.000000764 17 6 0.000000190 -0.000002525 -0.000001089 18 6 0.000000433 -0.000001585 -0.000000719 19 6 0.000000818 0.000000920 0.000000058 20 6 0.000000594 -0.000000913 -0.000000631 21 6 0.000000138 -0.000001422 -0.000000518 22 6 0.000000303 -0.000000895 -0.000000380 23 6 0.000001179 0.000000116 -0.000000278 24 6 0.000001347 0.000000730 -0.000000103 25 6 0.000001334 0.000000129 -0.000000350 26 6 -0.000000008 0.000000383 0.000000081 27 6 0.000000527 0.000001437 0.000000484 28 6 0.000000501 0.000001872 0.000000640 29 6 0.000000067 0.000001212 0.000000414 30 6 -0.000000403 0.000000105 0.000000215 31 6 -0.000000568 -0.000000223 -0.000000011 32 1 -0.000002821 0.000002931 0.000002014 33 1 -0.000002542 0.000000844 0.000001093 34 1 0.000000464 0.000000565 -0.000000008 35 1 0.000000135 -0.000001774 -0.000000762 36 1 0.000000041 -0.000003280 -0.000001350 37 1 -0.000000256 -0.000002268 -0.000000851 38 1 0.000000030 -0.000001276 -0.000000528 39 1 0.000001855 0.000001563 0.000000098 40 1 0.000001554 0.000000570 -0.000000173 41 1 0.000000853 0.000002022 0.000000611 42 1 0.000000123 0.000001504 0.000000600 43 1 -0.000000825 -0.000000465 0.000000053 44 1 -0.000001854 -0.000000940 0.000000235 45 1 -0.000001485 -0.000000575 0.000000145 46 1 0.000002325 -0.000000214 -0.000000723 47 1 0.000002351 -0.000001617 -0.000001330 48 1 0.000001951 -0.000000655 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 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 0.000000341 RMS 0.000000068 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 8.19D-12 DEPred=-5.04D-11 R=-1.62D-01 Trust test=-1.62D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00278 0.00431 0.00656 0.00718 Eigenvalues --- 0.00743 0.01044 0.01191 0.01604 0.01631 Eigenvalues --- 0.01778 0.01839 0.01974 0.02095 0.02120 Eigenvalues --- 0.02151 0.02155 0.02184 0.02190 0.02203 Eigenvalues --- 0.02210 0.02217 0.02234 0.02244 0.02255 Eigenvalues --- 0.02271 0.02277 0.02303 0.02426 0.02459 Eigenvalues --- 0.02504 0.03041 0.03788 0.03849 0.04515 Eigenvalues --- 0.04814 0.05012 0.05227 0.05489 0.05579 Eigenvalues --- 0.05672 0.05923 0.06580 0.07176 0.07293 Eigenvalues --- 0.07726 0.08321 0.08878 0.09431 0.12867 Eigenvalues --- 0.14367 0.14843 0.15544 0.15946 0.15980 Eigenvalues --- 0.15989 0.16000 0.16002 0.16006 0.16012 Eigenvalues --- 0.16021 0.16042 0.16234 0.17523 0.17850 Eigenvalues --- 0.19172 0.20146 0.21898 0.22001 0.22274 Eigenvalues --- 0.22917 0.22974 0.23174 0.23752 0.23938 Eigenvalues --- 0.24435 0.24561 0.24711 0.24901 0.25040 Eigenvalues --- 0.25099 0.25442 0.25644 0.25879 0.27640 Eigenvalues --- 0.27862 0.29408 0.30396 0.30996 0.31315 Eigenvalues --- 0.33471 0.33979 0.34329 0.34576 0.34609 Eigenvalues --- 0.34692 0.34826 0.35005 0.35387 0.35483 Eigenvalues --- 0.35503 0.35522 0.35552 0.35588 0.35625 Eigenvalues --- 0.35854 0.35978 0.36167 0.36587 0.37496 Eigenvalues --- 0.38963 0.40058 0.40569 0.42561 0.42741 Eigenvalues --- 0.43695 0.43769 0.45695 0.45875 0.45979 Eigenvalues --- 0.46991 0.47068 0.47311 0.47563 0.48082 Eigenvalues --- 0.48634 0.49949 0.50246 0.51792 0.52624 Eigenvalues --- 0.52951 0.53735 0.54502 0.56404 0.60152 Eigenvalues --- 0.64620 0.68030 1.30128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.60496589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33879905D-03 Quartic linear search produced a step of -0.62677. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04230 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0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 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1.90422 A21 1.91253 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 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 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 0.00000 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2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 -0.00000 0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 -0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 -0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.492431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947477 6.664922 2 9 0 -2.011502 10.803145 2.889740 3 9 0 2.350429 9.529457 -0.057392 4 8 0 1.107023 8.410677 4.442217 5 7 0 1.134174 11.170698 5.057501 6 7 0 2.182725 10.901421 5.860904 7 7 0 2.701744 12.555603 4.412697 8 7 0 -0.483066 7.355949 6.490670 9 7 0 3.712692 4.224996 12.039367 10 6 0 3.095494 11.756031 5.439303 11 6 0 1.462217 12.152984 4.199059 12 6 0 -0.086745 10.392944 5.137923 13 6 0 -0.044993 9.172811 4.182698 14 6 0 -1.330246 8.307957 4.366116 15 6 0 -1.303577 7.079375 3.446962 16 6 0 -1.463252 7.860840 5.798747 17 6 0 -2.194707 7.255944 8.035822 18 6 0 -0.876004 7.013147 7.769670 19 6 0 2.938083 4.698289 11.320500 20 6 0 0.107471 6.424446 8.696819 21 6 0 -0.143006 6.371998 10.074296 22 6 0 0.779590 5.803805 10.938402 23 6 0 1.975768 5.285767 10.427672 24 6 0 2.242416 5.340262 9.055337 25 6 0 1.310185 5.907544 8.199284 26 6 0 0.061079 9.664469 2.744108 27 6 0 1.175290 9.353169 1.965815 28 6 0 1.265837 9.842490 0.671813 29 6 0 0.286639 10.641015 0.103426 30 6 0 -0.829848 10.957619 0.870886 31 6 0 -0.920228 10.467506 2.162853 32 1 0 4.075920 11.808803 5.890937 33 1 0 0.774562 12.537128 3.457953 34 1 0 0.973774 7.975257 5.303786 35 1 0 -2.195501 8.928247 4.118765 36 1 0 -2.751223 7.051439 8.938376 37 1 0 -1.057109 6.792536 10.479342 38 1 0 0.584377 5.766334 12.004034 39 1 0 3.171416 4.937522 8.667887 40 1 0 1.505834 5.947245 7.134022 41 1 0 1.965604 8.736359 2.373614 42 1 0 0.400003 11.002643 -0.911412 43 1 0 -1.629123 11.578433 0.483686 44 1 0 -0.935014 11.038169 4.903700 45 1 0 -0.171296 10.052918 6.171595 46 1 0 -0.415648 6.478941 3.655555 47 1 0 -2.191444 6.465193 3.611193 48 1 0 -1.283116 7.386009 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455296 3.837911 5.507729 2.827901 0.000000 6 N 5.987596 5.140916 6.077552 3.061636 1.348119 7 N 7.641814 5.254065 5.409499 4.441218 2.188838 8 N 2.555509 5.214017 7.458548 2.799463 4.384261 9 N 9.343829 12.639387 13.278729 9.056827 10.180273 10 C 7.260391 5.787026 5.977157 4.017411 2.082106 11 C 6.584058 3.950077 5.078306 3.766981 1.345147 12 C 4.072494 2.987856 5.803165 2.416293 1.449831 13 C 4.022186 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978215 5.882759 2.440619 3.840138 15 C 3.723270 3.831204 5.624514 2.928121 5.027463 16 C 1.734123 4.173735 7.184901 2.957839 4.272145 17 C 1.716959 6.252868 9.556528 5.014860 5.939456 18 C 2.539534 6.282289 8.832020 4.117940 5.355548 19 C 8.188717 11.525857 12.375053 8.027788 9.185386 20 C 3.984518 7.575304 9.555531 4.800610 6.068415 21 C 4.696665 8.645472 10.901278 6.118749 7.058819 22 C 6.071687 9.877478 11.715609 7.007383 7.969583 23 C 6.755367 10.156782 11.317502 6.807749 8.011206 24 C 6.293537 9.271111 10.030097 5.656628 7.155758 25 C 4.977569 7.949325 9.075960 4.519126 6.132093 26 C 5.240825 2.369259 3.620463 2.355752 2.961763 27 C 6.417437 3.621010 2.346358 2.650570 3.586590 28 C 7.575749 4.072224 1.343901 4.036242 4.584292 29 C 7.801853 3.615423 2.349607 4.946974 5.053884 30 C 6.868943 2.344342 3.607701 4.795080 4.629312 31 C 5.549083 1.353477 4.062833 3.679102 3.618568 32 H 8.065736 6.861140 6.599648 4.739240 3.123406 33 H 6.731964 3.330423 4.887443 4.255221 2.134246 34 H 4.165586 4.768275 5.749169 0.974499 3.208929 35 H 2.834425 2.249356 6.202195 3.358447 4.122686 36 H 2.452826 7.156011 10.634438 6.078572 6.864823 37 H 4.417729 8.637008 11.407226 6.614282 7.305229 38 H 6.771101 10.732121 12.757666 8.027876 8.818375 39 H 7.120637 9.729089 9.893957 5.846436 7.485835 40 H 4.918534 7.346111 8.078491 3.670608 5.633341 41 H 6.582504 4.511691 2.585901 2.263260 3.717597 42 H 8.834311 4.505986 2.589167 5.989951 6.016243 43 H 7.291838 2.556634 4.508647 5.761175 5.359276 44 H 4.094783 2.295669 6.138630 3.359553 2.079124 45 H 3.531315 3.836636 6.740429 2.705883 2.048142 46 H 4.207396 4.672469 5.544619 2.582435 5.136145 47 H 3.481065 4.401217 6.593697 3.918596 5.940818 48 H 4.619234 3.528228 4.881582 3.307311 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480337 6.441847 0.000000 9 N 9.224362 11.339626 7.628584 0.000000 10 C 1.319565 1.359512 5.768205 10.032859 0.000000 11 C 2.201651 1.320671 5.661020 11.374886 2.088868 12 C 2.435517 3.602599 3.348183 10.005460 3.474979 13 C 3.281341 4.363571 2.969786 10.016402 4.256141 14 C 4.615345 5.856758 2.477450 10.048908 5.712102 15 C 5.708718 6.853052 3.164473 10.350838 6.722526 16 C 4.747857 6.427218 1.301705 8.885668 6.006986 17 C 6.097678 8.073949 2.308074 7.753217 7.414777 18 C 5.302630 7.401916 1.381215 6.860046 6.610473 19 C 8.297988 10.464749 6.488041 1.157927 9.188306 20 C 5.691432 7.916757 2.466481 5.385890 6.925712 21 C 6.608885 8.853433 3.731779 4.830893 7.807615 22 C 7.330448 9.584690 4.877066 3.508253 8.428078 23 C 7.241117 9.463482 5.082471 2.596093 8.246328 24 C 6.413615 8.592220 4.250737 3.508556 7.413875 25 C 5.582844 7.776333 2.869319 4.832106 6.708921 26 C 3.968104 4.256284 4.434195 11.372070 4.565783 27 C 4.310885 4.309626 5.216641 11.585034 4.639617 28 C 5.374820 4.839114 6.565107 12.913737 5.453278 29 C 6.067249 5.297943 7.223641 13.977475 6.132252 30 C 5.829154 5.250726 6.683880 13.809339 6.075871 31 C 4.846873 4.747697 5.348167 12.568946 5.340547 32 H 2.099626 2.152036 6.400933 9.769814 1.080737 33 H 3.229959 2.150793 6.133809 12.303040 3.150013 34 H 3.214713 4.975891 1.978540 8.181331 4.337546 35 H 5.108554 6.101403 3.321217 10.943639 6.142866 36 H 6.974026 8.972873 3.350899 7.706303 8.280145 37 H 6.979214 9.173118 4.068963 5.637104 8.202584 38 H 8.164673 10.402203 5.836395 3.487595 9.234602 39 H 6.665190 8.738558 4.893293 3.488201 7.544640 40 H 5.159736 7.246117 2.520729 5.647900 6.256284 41 H 4.110453 4.391627 4.985144 10.808861 4.448990 42 H 7.003757 6.004651 8.298735 14.987764 6.940090 43 H 6.625934 5.928608 7.431464 14.701760 6.849210 44 H 3.264236 3.971108 4.035031 10.905881 4.128824 45 H 2.521488 4.196608 2.733614 9.136781 3.756163 46 H 5.583319 6.871479 2.968428 9.613103 6.584646 47 H 6.623797 7.853585 3.464591 10.531449 7.699784 48 H 6.029628 6.830786 4.169468 11.308882 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216290 4.762572 4.810635 3.914174 4.677918 18 C 6.680902 4.355691 4.268617 3.669747 4.344307 19 C 10.414680 8.933249 8.936907 8.922543 9.254936 20 C 7.408193 5.334083 5.287158 4.936561 5.475490 21 C 8.397317 6.367020 6.524192 6.143353 6.765268 22 C 9.284222 7.446898 7.594055 7.342828 7.879615 23 C 9.285366 7.636666 7.628387 7.536963 7.918424 24 C 8.402697 6.804463 6.607820 6.599993 6.859478 25 C 7.418249 5.607330 5.350835 5.237082 5.548828 26 C 3.205117 2.506567 1.523982 2.531170 3.006494 27 C 3.592864 3.568773 2.536965 3.623758 3.675421 28 C 4.221186 4.698789 3.806975 4.768890 4.683817 29 C 4.521311 5.054416 4.348111 5.121329 5.137442 30 C 4.214166 4.367913 3.843128 4.414492 4.679889 31 C 3.558513 3.090517 2.553830 3.112256 3.643532 32 H 3.132467 4.460881 5.181550 6.618733 7.568321 33 H 1.081515 2.856864 3.537733 4.810495 5.840021 34 H 4.348838 2.645264 1.931026 2.509666 3.071926 35 H 4.876912 2.762403 2.165313 1.092981 2.159902 36 H 8.138794 5.719138 5.868592 4.950109 5.679092 37 H 8.632691 6.514238 6.807188 6.304176 7.042541 38 H 10.123119 8.306588 8.554151 8.274263 8.860696 39 H 8.657637 7.268968 6.957003 7.080256 7.202163 40 H 6.864918 5.126886 4.638928 4.612766 4.771679 41 H 3.906273 3.820708 2.739667 3.875076 3.819060 42 H 5.344951 6.099436 5.431046 6.173119 6.106525 43 H 4.867287 5.044426 4.688195 5.085135 5.397083 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091442 2.178589 2.765467 4.188991 46 H 6.001378 4.198216 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169643 1.092016 48 H 5.788080 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939363 3.765107 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319621 6.777512 27 C 4.886749 7.252601 6.585457 10.596484 7.417822 28 C 6.136799 8.537810 7.935504 11.943774 8.799179 29 C 6.574814 8.974335 8.560635 12.967995 9.573817 30 C 5.854490 8.179336 7.946962 12.750331 9.092494 31 C 4.506585 6.813970 6.585662 11.490558 7.752111 32 H 6.802745 8.040511 7.144894 9.018550 7.253472 33 H 5.688128 7.593704 7.199280 11.311404 8.078094 34 H 2.489412 4.245079 3.229229 7.127262 3.829905 35 H 2.120821 4.259099 4.328716 9.803632 5.703620 36 H 3.488735 1.079878 2.209929 6.601517 2.936597 37 H 4.818111 2.734898 2.724663 4.588571 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879614 4.636446 2.673580 3.405810 40 H 3.776278 4.027398 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337319 9.864000 6.984305 42 H 7.639953 10.041079 9.638747 13.993084 10.647233 43 H 6.488288 8.720008 8.631024 13.624693 9.850629 44 H 3.342988 5.069738 4.941465 9.816837 6.063083 45 H 2.571648 3.923340 3.505804 8.053043 4.429478 46 H 2.756880 4.791192 4.174116 8.553924 5.068626 47 H 2.695085 4.494734 4.395858 9.426951 5.581243 48 H 3.437676 5.711746 5.399178 10.229334 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038263 9.086662 9.048548 7.955413 6.740452 27 C 8.739150 9.657219 9.422715 8.216052 7.123669 28 C 10.121058 11.043109 10.790945 9.565941 8.494031 29 C 10.854831 11.875955 11.752527 10.585828 9.433785 30 C 10.305456 11.423964 11.461830 10.391282 9.153601 31 C 8.942493 10.082150 10.175679 9.154085 7.887109 32 H 8.053488 8.508977 8.218431 7.430827 6.913943 33 H 9.089925 10.064530 10.129270 9.234727 8.168138 34 H 5.155133 6.041672 5.872951 4.756762 3.573865 35 H 6.798197 8.069743 8.394608 7.545759 6.169693 36 H 2.924850 4.245390 5.261182 5.279984 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326880 9.130284 8.762108 7.500368 6.509239 42 H 11.934132 12.945659 12.796114 11.610044 10.478227 43 H 11.013414 12.183977 12.307548 11.286132 10.016434 44 H 7.009672 8.170439 8.489821 7.732936 6.498085 45 H 5.364796 6.456128 6.741647 6.029187 4.846692 46 H 6.425419 7.411090 7.280392 6.125319 4.893921 47 H 6.780596 7.934259 8.075957 7.110786 5.798530 48 H 7.825692 8.926539 8.915957 7.805388 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533501 5.463550 6.245174 7.015530 7.070501 33 H 3.044799 3.539019 3.907045 3.884092 3.429562 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022187 4.969726 5.021708 4.065966 36 H 7.287381 8.326589 9.605352 10.008497 9.167024 37 H 8.326595 9.166275 10.530238 11.147918 10.474826 38 H 10.060593 10.676161 12.062283 12.863734 12.365131 39 H 8.192032 8.270444 9.572207 10.686523 10.632258 40 H 5.930971 6.198383 7.549216 8.540913 8.353809 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990461 4.917546 4.969185 4.034989 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347476 3.694252 4.800372 5.516674 5.290038 47 H 4.007626 4.731023 5.656755 5.990227 5.435542 48 H 2.667862 3.178199 3.938770 4.281109 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376455 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966299 4.925185 0.000000 35 H 2.796647 7.125230 4.720378 3.515219 0.000000 36 H 7.805753 8.861675 8.518156 5.285763 5.201912 37 H 9.093301 8.518473 9.255012 5.684161 6.805448 38 H 11.009710 9.277514 10.904830 7.065713 8.938841 39 H 9.467721 7.466197 9.520627 5.037325 8.088523 40 H 7.143602 6.519852 7.581213 2.783107 5.628323 41 H 3.371841 5.124929 4.127979 3.185735 4.516322 42 H 3.388286 7.773944 4.646105 6.937072 6.028469 43 H 2.134547 7.863773 3.942469 6.556776 4.534101 44 H 2.799664 5.165072 2.694385 3.631112 2.580062 45 H 4.099122 4.604426 3.798658 2.526054 3.094576 46 H 4.288521 7.319737 6.177158 2.624143 3.062930 47 H 4.442093 8.545832 6.759369 3.894069 2.514813 48 H 3.111748 7.776597 5.647113 3.725557 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294399 4.960129 4.302276 0.000000 40 H 4.753680 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866683 10.172209 7.450035 5.536427 42 H 11.070708 12.231003 13.937779 11.671735 9.566029 43 H 9.655805 11.097078 13.091925 11.581365 9.260950 44 H 5.955775 7.009144 8.973046 8.261343 6.070386 45 H 4.829076 5.474617 7.277581 6.600945 4.538235 46 H 5.804383 6.861041 8.438304 6.353462 4.009305 47 H 5.388499 6.968883 8.867546 7.527563 5.133075 48 H 6.710698 8.105468 9.918246 8.070907 5.680731 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966495 4.506683 0.000000 45 H 4.552398 7.169195 6.066693 1.778074 0.000000 46 H 3.522736 6.479688 6.126834 4.755436 4.377611 47 H 4.896003 6.910717 6.020193 4.915415 4.848549 48 H 3.518275 5.183663 4.622095 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930239845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000000 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000047 0.000010 -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 3.66D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3036 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2070 702. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000052 -0.000003037 -0.000001266 2 9 -0.000001020 -0.000001320 -0.000000269 3 9 0.000001014 0.000002913 0.000000930 4 8 0.000000432 0.000000845 0.000000238 5 7 -0.000002059 0.000000705 0.000000887 6 7 -0.000002109 0.000001517 0.000001245 7 7 -0.000002953 0.000002151 0.000001724 8 7 0.000000656 -0.000000756 -0.000000549 9 7 0.000001307 0.000001199 0.000000177 10 6 -0.000002559 0.000002230 0.000001652 11 6 -0.000002471 0.000001170 0.000001151 12 6 -0.000001383 -0.000000256 0.000000287 13 6 -0.000000089 -0.000000080 0.000000048 14 6 0.000000573 -0.000001085 -0.000000592 15 6 0.000001762 -0.000000901 -0.000000909 16 6 0.000000391 -0.000001555 -0.000000756 17 6 0.000000134 -0.000002667 -0.000001125 18 6 0.000000420 -0.000001498 -0.000000760 19 6 0.000000963 0.000000911 -0.000000166 20 6 0.000000610 -0.000000912 -0.000000557 21 6 0.000000232 -0.000001374 -0.000000565 22 6 0.000000465 -0.000000932 -0.000000497 23 6 0.000001041 0.000000146 -0.000000128 24 6 0.000001341 0.000000722 0.000000011 25 6 0.000001266 0.000000056 -0.000000290 26 6 -0.000000015 0.000000395 0.000000121 27 6 0.000000482 0.000001488 0.000000501 28 6 0.000000581 0.000001840 0.000000561 29 6 0.000000057 0.000001190 0.000000470 30 6 -0.000000445 0.000000089 0.000000174 31 6 -0.000000444 -0.000000280 -0.000000009 32 1 -0.000002820 0.000002951 0.000002020 33 1 -0.000002581 0.000000811 0.000001040 34 1 0.000000523 0.000000604 0.000000080 35 1 0.000000161 -0.000001714 -0.000000719 36 1 0.000000032 -0.000003319 -0.000001361 37 1 -0.000000282 -0.000002246 -0.000000864 38 1 0.000000041 -0.000001272 -0.000000561 39 1 0.000001814 0.000001560 0.000000122 40 1 0.000001522 0.000000562 -0.000000208 41 1 0.000000869 0.000002039 0.000000613 42 1 0.000000130 0.000001502 0.000000587 43 1 -0.000000821 -0.000000467 0.000000042 44 1 -0.000001834 -0.000000895 0.000000157 45 1 -0.000001514 -0.000000592 0.000000165 46 1 0.000002270 -0.000000194 -0.000000719 47 1 0.000002305 -0.000001622 -0.000001322 48 1 0.000001954 -0.000000622 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001251 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 0.000000046 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 107 201 DE= -3.46D-11 DEPred=-1.49D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00230 0.00250 0.00433 0.00651 0.00732 Eigenvalues --- 0.00742 0.01043 0.01194 0.01567 0.01633 Eigenvalues --- 0.01781 0.01838 0.01973 0.02097 0.02123 Eigenvalues --- 0.02152 0.02155 0.02183 0.02189 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02255 Eigenvalues --- 0.02271 0.02277 0.02306 0.02425 0.02444 Eigenvalues --- 0.02503 0.03048 0.03823 0.03851 0.04515 Eigenvalues --- 0.04851 0.05000 0.05236 0.05508 0.05584 Eigenvalues --- 0.05675 0.05907 0.06584 0.07202 0.07290 Eigenvalues --- 0.07737 0.08366 0.08877 0.09443 0.12879 Eigenvalues --- 0.14341 0.14879 0.15543 0.15947 0.15980 Eigenvalues --- 0.15989 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16042 0.16231 0.17605 0.17852 Eigenvalues --- 0.19140 0.20142 0.21886 0.22003 0.22249 Eigenvalues --- 0.22916 0.22977 0.23207 0.23617 0.23938 Eigenvalues --- 0.24423 0.24563 0.24712 0.24903 0.25049 Eigenvalues --- 0.25099 0.25447 0.25648 0.25862 0.27637 Eigenvalues --- 0.27906 0.29404 0.30397 0.31032 0.31321 Eigenvalues --- 0.33474 0.33979 0.34332 0.34576 0.34611 Eigenvalues --- 0.34692 0.34844 0.35006 0.35389 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35629 Eigenvalues --- 0.35855 0.35979 0.36167 0.36593 0.37512 Eigenvalues --- 0.38971 0.40048 0.40525 0.42561 0.42745 Eigenvalues --- 0.43682 0.43704 0.45692 0.45871 0.45980 Eigenvalues --- 0.46992 0.47053 0.47312 0.47566 0.48082 Eigenvalues --- 0.48636 0.49950 0.50217 0.51770 0.52624 Eigenvalues --- 0.52963 0.53735 0.54486 0.56402 0.60148 Eigenvalues --- 0.64622 0.68030 1.30114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.81699940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29924212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 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 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23694 -0.00000 0.00000 -0.00001 -0.00001 1.23694 D6 -0.88287 -0.00000 0.00000 -0.00001 -0.00001 -0.88287 D7 -2.98105 -0.00000 0.00000 -0.00001 -0.00001 -2.98106 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 -0.00000 -0.00000 3.08471 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 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-3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.408967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947444 6.664912 2 9 0 -2.011507 10.803145 2.889735 3 9 0 2.350430 9.529460 -0.057389 4 8 0 1.107018 8.410678 4.442217 5 7 0 1.134175 11.170692 5.057510 6 7 0 2.182715 10.901413 5.860926 7 7 0 2.701763 12.555581 4.412713 8 7 0 -0.483066 7.355957 6.490669 9 7 0 3.712703 4.225019 12.039366 10 6 0 3.095496 11.756012 5.439329 11 6 0 1.462236 12.152969 4.199064 12 6 0 -0.086749 10.392946 5.137923 13 6 0 -0.044997 9.172812 4.182698 14 6 0 -1.330251 8.307961 4.366116 15 6 0 -1.303589 7.079382 3.446956 16 6 0 -1.463256 7.860836 5.798744 17 6 0 -2.194713 7.255915 8.035812 18 6 0 -0.876005 7.013142 7.769666 19 6 0 2.938093 4.698308 11.320498 20 6 0 0.107474 6.424449 8.696816 21 6 0 -0.142996 6.372017 10.074295 22 6 0 0.779603 5.803829 10.938401 23 6 0 1.975776 5.285781 10.427670 24 6 0 2.242416 5.340261 9.055333 25 6 0 1.310183 5.907538 8.199279 26 6 0 0.061076 9.664471 2.744108 27 6 0 1.175288 9.353172 1.965816 28 6 0 1.265837 9.842492 0.671814 29 6 0 0.286639 10.641016 0.103425 30 6 0 -0.829850 10.957619 0.870884 31 6 0 -0.920230 10.467507 2.162850 32 1 0 4.075917 11.808781 5.890973 33 1 0 0.774591 12.537114 3.457948 34 1 0 0.973771 7.975263 5.303789 35 1 0 -2.195505 8.928254 4.118770 36 1 0 -2.751230 7.051394 8.938362 37 1 0 -1.057096 6.792563 10.479341 38 1 0 0.584396 5.766370 12.004035 39 1 0 3.171414 4.937514 8.667883 40 1 0 1.505826 5.947227 7.134015 41 1 0 1.965602 8.736363 2.373617 42 1 0 0.400005 11.002644 -0.911412 43 1 0 -1.629124 11.578433 0.483683 44 1 0 -0.935013 11.038176 4.903692 45 1 0 -0.171310 10.052921 6.171594 46 1 0 -0.415661 6.478945 3.655543 47 1 0 -2.191456 6.465201 3.611187 48 1 0 -1.283131 7.386021 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828297 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660532 4.226026 4.800437 0.000000 5 N 5.455315 3.837923 5.507732 2.827897 0.000000 6 N 5.987605 5.140927 6.077569 3.061637 1.348119 7 N 7.641834 5.254085 5.409497 4.441205 2.188838 8 N 2.555509 5.214016 7.458545 2.799458 4.384247 9 N 9.343828 12.639386 13.278719 9.056821 10.180250 10 C 7.260402 5.787042 5.977170 4.017404 2.082106 11 C 6.584083 3.950095 5.078295 3.766967 1.345147 12 C 4.072516 2.987859 5.803164 2.416294 1.449831 13 C 4.022194 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882760 2.440620 3.840137 15 C 3.723257 3.831195 5.624515 2.928126 5.027464 16 C 1.734123 4.173739 7.184901 2.957838 4.272145 17 C 1.716959 6.252880 9.556528 5.014861 5.939466 18 C 2.539534 6.282293 8.832017 4.117937 5.355543 19 C 8.188716 11.525855 12.375043 8.027782 9.185363 20 C 3.984517 7.575305 9.555525 4.800605 6.068401 21 C 4.696666 8.645468 10.901268 6.118740 7.058794 22 C 6.071687 9.877474 11.715598 7.007373 7.969556 23 C 6.755366 10.156781 11.317493 6.807744 8.011185 24 C 6.293535 9.271114 10.030092 5.656627 7.155747 25 C 4.977567 7.949330 9.075957 4.519126 6.132086 26 C 5.240833 2.369259 3.620463 2.355752 2.961769 27 C 6.417442 3.621010 2.346358 2.650569 3.586592 28 C 7.575755 4.072224 1.343901 4.036242 4.584297 29 C 7.801861 3.615423 2.349607 4.946973 5.053893 30 C 6.868954 2.344342 3.607701 4.795079 4.629323 31 C 5.549095 1.353477 4.062833 3.679102 3.618578 32 H 8.065743 6.861156 6.599668 4.739236 3.123406 33 H 6.731997 3.330444 4.887417 4.255204 2.134246 34 H 4.165589 4.768276 5.749169 0.974499 3.208917 35 H 2.834427 2.249355 6.202200 3.358447 4.122685 36 H 2.452826 7.156026 10.634439 6.078574 6.864838 37 H 4.417731 8.637001 11.407213 6.614269 7.305199 38 H 6.771102 10.732115 12.757652 8.027864 8.818343 39 H 7.120634 9.729095 9.893955 5.846439 7.485830 40 H 4.918530 7.346121 8.078493 3.670616 5.633346 41 H 6.582506 4.511691 2.585901 2.263259 3.717595 42 H 8.834319 4.505986 2.589167 5.989950 6.016252 43 H 7.291850 2.556634 4.508647 5.761175 5.359288 44 H 4.094817 2.295670 6.138623 3.359553 2.079124 45 H 3.531332 3.836633 6.740431 2.705888 2.048142 46 H 4.207383 4.672461 5.544615 2.582441 5.136145 47 H 3.481044 4.401208 6.593699 3.918600 5.940818 48 H 4.619223 3.528215 4.881587 3.307318 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480316 6.441826 0.000000 9 N 9.224328 11.339581 7.628584 0.000000 10 C 1.319565 1.359512 5.768181 10.032811 0.000000 11 C 2.201651 1.320671 5.661005 11.374855 2.088868 12 C 2.435517 3.602599 3.348178 10.005453 3.474979 13 C 3.281344 4.363568 2.969781 10.016397 4.256142 14 C 4.615343 5.856756 2.477451 10.048909 5.712100 15 C 5.708721 6.853049 3.164482 10.350850 6.722527 16 C 4.747851 6.427215 1.301705 8.885667 6.006979 17 C 6.097677 8.073957 2.308075 7.753215 7.414776 18 C 5.302614 7.401904 1.381215 6.860045 6.610455 19 C 8.297954 10.464706 6.488041 1.157927 9.188260 20 C 5.691407 7.916732 2.466481 5.385890 6.925682 21 C 6.608846 8.853396 3.731776 4.830892 7.807570 22 C 7.330406 9.584647 4.877064 3.508253 8.428028 23 C 7.241084 9.463443 5.082470 2.596093 8.246285 24 C 6.413596 8.592191 4.250739 3.508556 7.413845 25 C 5.582831 7.776313 2.869322 4.832105 6.708899 26 C 3.968115 4.256288 4.434191 11.372064 4.565793 27 C 4.310899 4.309624 5.216638 11.585027 4.639626 28 C 5.374836 4.839118 6.565104 12.913729 5.453293 29 C 6.067267 5.297957 7.223638 13.977468 6.132272 30 C 5.829171 5.250746 6.683878 13.809333 6.075892 31 C 4.846887 4.747713 5.348165 12.568941 5.340563 32 H 2.099626 2.152036 6.400906 9.769754 1.080737 33 H 3.229959 2.150793 6.133798 12.303014 3.150014 34 H 3.214701 4.975870 1.978535 8.181325 4.337528 35 H 5.108550 6.101405 3.321215 10.943637 6.142865 36 H 6.974029 8.972887 3.350899 7.706300 8.280150 37 H 6.979167 9.173078 4.068958 5.637104 8.202534 38 H 8.164624 10.402154 5.836392 3.487595 9.234545 39 H 6.665180 8.738534 4.893296 3.488201 7.544617 40 H 5.159738 7.246109 2.520736 5.647900 6.256277 41 H 4.110463 4.391614 4.985140 10.808853 4.448992 42 H 7.003776 6.004667 8.298732 14.987756 6.940112 43 H 6.625951 5.928633 7.431463 14.701756 6.849233 44 H 3.264235 3.971110 4.035033 10.905880 4.128825 45 H 2.521486 4.196608 2.733608 9.136780 3.756162 46 H 5.583323 6.871473 2.968440 9.613119 6.584645 47 H 6.623797 7.853583 3.464602 10.531464 7.699783 48 H 6.029635 6.830786 4.169476 11.308895 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914049 2.551043 1.534591 0.000000 16 C 5.435061 2.956863 2.518798 1.506664 2.483359 17 C 7.216304 4.762587 4.810640 3.914175 4.677913 18 C 6.680897 4.355695 4.268617 3.669748 4.344311 19 C 10.414650 8.933242 8.936902 8.922544 9.254947 20 C 7.408177 5.334081 5.287156 4.936561 5.475498 21 C 8.397292 6.367009 6.524184 6.143351 6.765276 22 C 9.284193 7.446887 7.594047 7.342827 7.879625 23 C 9.285339 7.636660 7.628382 7.536964 7.918435 24 C 8.402679 6.804465 6.607820 6.599996 6.859489 25 C 7.418237 5.607336 5.350837 5.237085 5.548838 26 C 3.205116 2.506567 1.523982 2.531170 3.006491 27 C 3.592854 3.568772 2.536965 3.623760 3.675422 28 C 4.221181 4.698788 3.806975 4.768891 4.683816 29 C 4.521315 5.054416 4.348111 5.121329 5.137437 30 C 4.214179 4.367914 3.843129 4.414492 4.679882 31 C 3.558524 3.090518 2.553830 3.112255 3.643525 32 H 3.132467 4.460881 5.181551 6.618730 7.568323 33 H 1.081515 2.856864 3.537727 4.810495 5.840016 34 H 4.348820 2.645261 1.931025 2.509669 3.071938 35 H 4.876915 2.762399 2.165313 1.092981 2.159902 36 H 8.138815 5.719158 5.868599 4.950109 5.679084 37 H 8.632662 6.514221 6.807176 6.304170 7.042547 38 H 10.123084 8.306573 8.554140 8.274260 8.860706 39 H 8.657622 7.268975 6.957006 7.080261 7.202175 40 H 6.864916 5.126900 4.638937 4.612772 4.771687 41 H 3.906255 3.820707 2.739666 3.875078 3.819064 42 H 5.344956 6.099436 5.431047 6.173120 6.106520 43 H 4.867305 5.044427 4.688196 5.085135 5.397075 44 H 2.736067 1.091209 2.188959 2.810566 4.234381 45 H 3.312031 1.091442 2.178590 2.765462 4.188990 46 H 6.001371 4.198218 2.769874 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239788 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861022 6.236334 5.758811 10.319616 6.777510 27 C 4.886750 7.252603 6.585455 10.596477 7.417817 28 C 6.136800 8.537813 7.935503 11.943765 8.799175 29 C 6.574815 8.974340 8.560634 12.967988 9.573814 30 C 5.854492 8.179343 7.946963 12.750326 9.092493 31 C 4.506588 6.813978 6.585664 11.490554 7.752110 32 H 6.802736 8.040505 7.144870 9.018492 7.253435 33 H 5.688133 7.593725 7.199281 11.311379 8.078085 34 H 2.489413 4.245080 3.229226 7.127256 3.829900 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673579 3.405810 40 H 3.776281 4.027393 2.685768 4.597589 2.150692 41 H 4.924948 7.180557 6.337315 9.863990 6.984299 42 H 7.639954 10.041084 9.638747 13.993076 10.647230 43 H 6.488291 8.720017 8.631026 13.624689 9.850629 44 H 3.343000 5.069765 4.941476 9.816836 6.063089 45 H 2.571649 3.923354 3.505807 8.053041 4.429478 46 H 2.756881 4.791187 4.174122 8.553939 5.068637 47 H 2.695084 4.494724 4.395861 9.426965 5.581252 48 H 3.437676 5.711741 5.399181 10.229346 6.521013 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086654 9.048543 7.955413 6.740453 27 C 8.739141 9.657210 9.422708 8.216049 7.123668 28 C 10.121049 11.043099 10.790938 9.565938 8.494030 29 C 10.854823 11.875947 11.752521 10.585826 9.433785 30 C 10.305449 11.423958 11.461826 10.391282 9.153602 31 C 8.942487 10.082144 10.175676 9.154086 7.887112 32 H 8.053434 8.508917 8.218378 7.430790 6.913915 33 H 9.089908 10.064508 10.129249 9.234712 8.168130 34 H 5.155123 6.041662 5.872945 4.756761 3.573867 35 H 6.798192 8.069738 8.394606 7.545760 6.169694 36 H 2.924856 4.245393 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130273 8.762100 7.500364 6.509237 42 H 11.934124 12.945650 12.796108 11.610042 10.478226 43 H 11.013409 12.183971 12.307545 11.286133 10.016436 44 H 7.009669 8.170435 8.489822 7.732943 6.498096 45 H 5.364786 6.456119 6.741645 6.029194 4.846703 46 H 6.425430 7.411104 7.280406 6.125333 4.893933 47 H 6.780607 7.934273 8.075971 7.110798 5.798539 48 H 7.825699 8.926548 8.915968 7.805399 6.523567 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533514 5.463563 6.245195 7.015555 7.070525 33 H 3.044791 3.538997 3.907026 3.884084 3.429568 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022191 4.969731 5.021712 4.065969 36 H 7.287388 8.326592 9.605356 10.008504 9.167034 37 H 8.326584 9.166262 10.530226 11.147907 10.474816 38 H 10.060582 10.676149 12.062270 12.863723 12.365121 39 H 8.192035 8.270445 9.572207 10.686524 10.632261 40 H 5.930978 6.198387 7.549220 8.540918 8.353815 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990455 4.917539 4.969179 4.034984 45 H 3.457247 4.471190 5.688343 6.113775 5.417535 46 H 3.347471 3.694249 4.800366 5.516666 5.290028 47 H 4.007625 4.731024 5.656755 5.990224 5.435536 48 H 2.667860 3.178202 3.938771 4.281104 3.911043 31 32 33 34 35 31 C 0.000000 32 H 6.376473 0.000000 33 H 2.972032 4.165193 0.000000 34 H 4.434413 4.966281 4.925168 0.000000 35 H 2.796649 7.125228 4.720384 3.515221 0.000000 36 H 7.805764 8.861673 8.518185 5.285763 5.201913 37 H 9.093292 8.518414 9.254993 5.684148 6.805440 38 H 11.009701 9.277445 10.904804 7.065701 8.938835 39 H 9.467725 7.466168 9.520614 5.037329 8.088526 40 H 7.143610 6.519842 7.581213 2.783118 5.628329 41 H 3.371841 5.124936 4.127952 3.185735 4.516326 42 H 3.388286 7.773972 4.646098 6.937072 6.028474 43 H 2.134547 7.863800 3.942483 6.556776 4.534104 44 H 2.799660 5.165072 2.694389 3.631111 2.580062 45 H 4.099120 4.604425 3.798660 2.526055 3.094564 46 H 4.288513 7.319738 6.177147 2.624158 3.062930 47 H 4.442088 8.545831 6.759367 3.894080 2.514813 48 H 3.111738 7.776605 5.647106 3.725569 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866669 10.172195 7.450035 5.536431 42 H 11.070714 12.230993 13.937767 11.671735 9.566033 43 H 9.655817 11.097069 13.091916 11.581368 9.260957 44 H 5.955807 7.009136 8.973038 8.261353 6.070404 45 H 4.829095 5.474599 7.277567 6.600958 4.538255 46 H 5.804375 6.861051 8.438318 6.353476 4.009315 47 H 5.388485 6.968894 8.867561 7.527574 5.133081 48 H 6.710690 8.105472 9.918254 8.070920 5.680742 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966488 4.506679 0.000000 45 H 4.552400 7.169195 6.066691 1.778073 0.000000 46 H 3.522738 6.479679 6.126823 4.755438 4.377616 47 H 4.896007 6.910713 6.020185 4.915417 4.848547 48 H 3.518284 5.183658 4.622082 4.442295 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358992 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929905079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000034 -0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000089 -0.000002858 -0.000001256 2 9 -0.000000934 -0.000001369 -0.000000281 3 9 0.000001093 0.000002885 0.000000859 4 8 0.000000531 0.000000811 0.000000186 5 7 -0.000001934 0.000000723 0.000000779 6 7 -0.000001991 0.000001195 0.000001106 7 7 -0.000002878 0.000002138 0.000001784 8 7 0.000000533 -0.000001069 -0.000000542 9 7 0.000001298 0.000001237 0.000000107 10 6 -0.000002721 0.000002431 0.000001602 11 6 -0.000002506 0.000001318 0.000001326 12 6 -0.000001597 -0.000000388 0.000000284 13 6 -0.000000163 0.000000109 0.000000037 14 6 0.000000503 -0.000001179 -0.000000625 15 6 0.000001836 -0.000000792 -0.000000836 16 6 0.000000447 -0.000001477 -0.000000785 17 6 0.000000198 -0.000002562 -0.000001129 18 6 0.000000462 -0.000001569 -0.000000699 19 6 0.000001209 0.000000704 0.000000209 20 6 0.000000659 -0.000000940 -0.000000588 21 6 0.000000157 -0.000001459 -0.000000666 22 6 0.000000271 -0.000000892 -0.000000427 23 6 0.000000960 0.000000220 -0.000000312 24 6 0.000001403 0.000000738 -0.000000131 25 6 0.000001159 0.000000241 -0.000000295 26 6 -0.000000031 0.000000404 0.000000188 27 6 0.000000557 0.000001466 0.000000425 28 6 0.000000450 0.000001862 0.000000722 29 6 0.000000088 0.000001191 0.000000417 30 6 -0.000000390 0.000000095 0.000000158 31 6 -0.000000559 -0.000000227 0.000000099 32 1 -0.000002839 0.000002930 0.000001983 33 1 -0.000002595 0.000000816 0.000001047 34 1 0.000000454 0.000000548 0.000000074 35 1 0.000000130 -0.000001719 -0.000000775 36 1 0.000000060 -0.000003267 -0.000001357 37 1 -0.000000278 -0.000002287 -0.000000872 38 1 0.000000040 -0.000001327 -0.000000529 39 1 0.000001862 0.000001593 0.000000133 40 1 0.000001547 0.000000606 -0.000000176 41 1 0.000000862 0.000002025 0.000000595 42 1 0.000000115 0.000001505 0.000000601 43 1 -0.000000814 -0.000000462 0.000000040 44 1 -0.000001841 -0.000000894 0.000000160 45 1 -0.000001458 -0.000000571 0.000000205 46 1 0.000002301 -0.000000214 -0.000000722 47 1 0.000002307 -0.000001636 -0.000001322 48 1 0.000001950 -0.000000631 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 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 0.000000251 RMS 0.000000058 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= 5.78D-11 DEPred=-1.41D-11 R=-4.10D+00 Trust test=-4.10D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00230 0.00250 0.00433 0.00651 0.00732 Eigenvalues --- 0.00742 0.01043 0.01194 0.01567 0.01633 Eigenvalues --- 0.01781 0.01838 0.01973 0.02097 0.02123 Eigenvalues --- 0.02152 0.02155 0.02183 0.02189 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02255 Eigenvalues --- 0.02271 0.02277 0.02306 0.02425 0.02444 Eigenvalues --- 0.02503 0.03048 0.03823 0.03851 0.04515 Eigenvalues --- 0.04851 0.05000 0.05236 0.05508 0.05584 Eigenvalues --- 0.05675 0.05907 0.06584 0.07202 0.07290 Eigenvalues --- 0.07737 0.08366 0.08877 0.09443 0.12879 Eigenvalues --- 0.14341 0.14879 0.15543 0.15947 0.15980 Eigenvalues --- 0.15989 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16042 0.16231 0.17605 0.17852 Eigenvalues --- 0.19140 0.20142 0.21886 0.22003 0.22249 Eigenvalues --- 0.22916 0.22977 0.23207 0.23617 0.23938 Eigenvalues --- 0.24423 0.24563 0.24712 0.24903 0.25049 Eigenvalues --- 0.25099 0.25447 0.25648 0.25862 0.27637 Eigenvalues --- 0.27906 0.29404 0.30397 0.31032 0.31321 Eigenvalues --- 0.33474 0.33979 0.34332 0.34576 0.34611 Eigenvalues --- 0.34692 0.34844 0.35006 0.35389 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35629 Eigenvalues --- 0.35855 0.35979 0.36167 0.36593 0.37512 Eigenvalues --- 0.38971 0.40048 0.40525 0.42561 0.42745 Eigenvalues --- 0.43682 0.43704 0.45692 0.45871 0.45980 Eigenvalues --- 0.46992 0.47053 0.47312 0.47566 0.48082 Eigenvalues --- 0.48636 0.49950 0.50217 0.51770 0.52624 Eigenvalues --- 0.52963 0.53735 0.54486 0.56402 0.60148 Eigenvalues --- 0.64622 0.68030 1.30114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.93729835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29924206D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -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 0.000159 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.910068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947504 6.664932 2 9 0 -2.011504 10.803136 2.889734 3 9 0 2.350435 9.529458 -0.057390 4 8 0 1.107027 8.410679 4.442218 5 7 0 1.134169 11.170705 5.057496 6 7 0 2.182724 10.901434 5.860896 7 7 0 2.701728 12.555624 4.412693 8 7 0 -0.483065 7.355946 6.490671 9 7 0 3.712680 4.224962 12.039361 10 6 0 3.095486 11.756052 5.439295 11 6 0 1.462203 12.152996 4.199056 12 6 0 -0.086746 10.392945 5.137921 13 6 0 -0.044991 9.172811 4.182698 14 6 0 -1.330242 8.307955 4.366117 15 6 0 -1.303571 7.079370 3.446968 16 6 0 -1.463248 7.860844 5.798750 17 6 0 -2.194698 7.255971 8.035832 18 6 0 -0.876000 7.013156 7.769675 19 6 0 2.938074 4.698263 11.320496 20 6 0 0.107473 6.424447 8.696822 21 6 0 -0.143005 6.371994 10.074298 22 6 0 0.779587 5.803791 10.938402 23 6 0 1.975763 5.285750 10.427671 24 6 0 2.242412 5.340251 9.055336 25 6 0 1.310185 5.907541 8.199285 26 6 0 0.061082 9.664466 2.744107 27 6 0 1.175294 9.353169 1.965815 28 6 0 1.265841 9.842488 0.671813 29 6 0 0.286641 10.641009 0.103423 30 6 0 -0.829848 10.957610 0.870882 31 6 0 -0.920227 10.467499 2.162849 32 1 0 4.075911 11.808830 5.890928 33 1 0 0.774544 12.537137 3.457952 34 1 0 0.973777 7.975258 5.303787 35 1 0 -2.195497 8.928244 4.118764 36 1 0 -2.751212 7.051478 8.938391 37 1 0 -1.057107 6.792534 10.479346 38 1 0 0.584373 5.766316 12.004035 39 1 0 3.171411 4.937508 8.667885 40 1 0 1.505835 5.947246 7.134023 41 1 0 1.965610 8.736363 2.373617 42 1 0 0.400005 11.002635 -0.911415 43 1 0 -1.629124 11.578421 0.483680 44 1 0 -0.935018 11.038166 4.903698 45 1 0 -0.171293 10.052919 6.171593 46 1 0 -0.415640 6.478938 3.655562 47 1 0 -2.191436 6.465186 3.611201 48 1 0 -1.283111 7.386001 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828269 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660525 4.226025 4.800438 0.000000 5 N 5.455278 3.837910 5.507727 2.827904 0.000000 6 N 5.987582 5.140915 6.077546 3.061638 1.348119 7 N 7.641795 5.254062 5.409505 4.441229 2.188838 8 N 2.555509 5.214018 7.458551 2.799466 4.384269 9 N 9.343830 12.639395 13.278734 9.056833 10.180300 10 C 7.260375 5.787024 5.977155 4.017418 2.082106 11 C 6.584038 3.950074 5.078312 3.766990 1.345147 12 C 4.072475 2.987857 5.803165 2.416293 1.449831 13 C 4.022178 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723280 3.831202 5.624519 2.928121 5.027464 16 C 1.734123 4.173732 7.184903 2.957839 4.272143 17 C 1.716959 6.252861 9.556528 5.014858 5.939443 18 C 2.539534 6.282288 8.832022 4.117941 5.355549 19 C 8.188717 11.525864 12.375059 8.027794 9.185410 20 C 3.984518 7.575305 9.555533 4.800613 6.068424 21 C 4.696664 8.645477 10.901282 6.118754 7.058832 22 C 6.071686 9.877484 11.715614 7.007388 7.969602 23 C 6.755368 10.156787 11.317506 6.807755 8.011227 24 C 6.293538 9.271114 10.030100 5.656632 7.155776 25 C 4.977570 7.949326 9.075962 4.519128 6.132105 26 C 5.240819 2.369259 3.620463 2.355752 2.961763 27 C 6.417435 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036242 4.584289 29 C 7.801849 3.615424 2.349607 4.946974 5.053881 30 C 6.868937 2.344342 3.607701 4.795080 4.629310 31 C 5.549076 1.353477 4.062834 3.679102 3.618566 32 H 8.065722 6.861137 6.599644 4.739247 3.123405 33 H 6.731942 3.330419 4.887454 4.255230 2.134246 34 H 4.165582 4.768275 5.749169 0.974498 3.208935 35 H 2.834423 2.249353 6.202196 3.358447 4.122684 36 H 2.452826 7.156001 10.634438 6.078569 6.864806 37 H 4.417728 8.637014 11.407230 6.614286 7.305240 38 H 6.771100 10.732129 12.757672 8.027882 8.818395 39 H 7.120638 9.729092 9.893960 5.846440 7.485854 40 H 4.918535 7.346110 8.078491 3.670608 5.633349 41 H 6.582503 4.511691 2.585901 2.263260 3.717596 42 H 8.834307 4.505986 2.589167 5.989951 6.016240 43 H 7.291830 2.556634 4.508647 5.761175 5.359273 44 H 4.094758 2.295672 6.138632 3.359554 2.079124 45 H 3.531296 3.836639 6.740427 2.705881 2.048143 46 H 4.207407 4.672468 5.544624 2.582435 5.136146 47 H 3.481081 4.401216 6.593703 3.918596 5.940818 48 H 4.619242 3.528228 4.881589 3.307312 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480349 6.441859 0.000000 9 N 9.224396 11.339666 7.628584 0.000000 10 C 1.319565 1.359512 5.768218 10.032901 0.000000 11 C 2.201651 1.320671 5.661029 11.374917 2.088868 12 C 2.435518 3.602599 3.348188 10.005475 3.474980 13 C 3.281341 4.363575 2.969789 10.016409 4.256144 14 C 4.615347 5.856760 2.477450 10.048908 5.712105 15 C 5.708719 6.853058 3.164467 10.350828 6.722531 16 C 4.747859 6.427219 1.301705 8.885668 6.006988 17 C 6.097669 8.073936 2.308074 7.753217 7.414767 18 C 5.302635 7.401920 1.381215 6.860046 6.610479 19 C 8.298019 10.464786 6.488042 1.157927 9.188346 20 C 5.691446 7.916771 2.466481 5.385890 6.925728 21 C 6.608903 8.853449 3.731781 4.830893 7.807635 22 C 7.330472 9.584715 4.877068 3.508254 8.428106 23 C 7.241145 9.463512 5.082471 2.596093 8.246361 24 C 6.413640 8.592248 4.250736 3.508555 7.413905 25 C 5.582862 7.776354 2.869317 4.832105 6.708943 26 C 3.968102 4.256288 4.434197 11.372077 4.565783 27 C 4.310881 4.309632 5.216644 11.585040 4.639617 28 C 5.374814 4.839118 6.565110 12.913743 5.453275 29 C 6.067244 5.297943 7.223643 13.977482 6.132248 30 C 5.829150 5.250724 6.683881 13.809346 6.075867 31 C 4.846871 4.747697 5.348169 12.568953 5.340545 32 H 2.099626 2.152036 6.400948 9.769863 1.080737 33 H 3.229959 2.150793 6.133816 12.303068 3.150013 34 H 3.214721 4.975903 1.978542 8.181337 4.337558 35 H 5.108554 6.101402 3.321217 10.943640 6.142866 36 H 6.974013 8.972854 3.350899 7.706303 8.280130 37 H 6.979229 9.173131 4.068966 5.637104 8.202600 38 H 8.164699 10.402229 5.836397 3.487596 9.234632 39 H 6.665216 8.738590 4.893291 3.488200 7.544673 40 H 5.159749 7.246134 2.520726 5.647899 6.256302 41 H 4.110449 4.391636 4.985147 10.808867 4.448992 42 H 7.003751 6.004651 8.298737 14.987771 6.940085 43 H 6.625930 5.928604 7.431466 14.701768 6.849205 44 H 3.264236 3.971106 4.035033 10.905894 4.128824 45 H 2.521489 4.196607 2.733620 9.136795 3.756163 46 H 5.583320 6.871488 2.968422 9.613091 6.584652 47 H 6.623798 7.853590 3.464583 10.531433 7.699788 48 H 6.029630 6.830794 4.169464 11.308874 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827249 3.914047 2.551042 1.534591 0.000000 16 C 5.435058 2.956855 2.518796 1.506663 2.483360 17 C 7.216276 4.762558 4.810630 3.914174 4.677924 18 C 6.680903 4.355689 4.268617 3.669747 4.344307 19 C 10.414709 8.933263 8.936914 8.922544 9.254927 20 C 7.408203 5.334087 5.287161 4.936561 5.475486 21 C 8.397330 6.367027 6.524197 6.143355 6.765265 22 C 9.284242 7.446909 7.594061 7.342829 7.879609 23 C 9.285389 7.636677 7.628393 7.536964 7.918417 24 C 8.402719 6.804472 6.607824 6.599992 6.859470 25 C 7.418264 5.607336 5.350837 5.237080 5.548821 26 C 3.205121 2.506567 1.523982 2.531170 3.006495 27 C 3.592870 3.568772 2.536965 3.623760 3.675425 28 C 4.221191 4.698788 3.806975 4.768891 4.683821 29 C 4.521312 5.054416 4.348111 5.121330 5.137445 30 C 4.214166 4.367914 3.843128 4.414492 4.679891 31 C 3.558513 3.090518 2.553830 3.112255 3.643533 32 H 3.132467 4.460882 5.181552 6.618736 7.568327 33 H 1.081515 2.856864 3.537738 4.810496 5.840026 34 H 4.348849 2.645266 1.931026 2.509664 3.071922 35 H 4.876910 2.762402 2.165313 1.092981 2.159902 36 H 8.138774 5.719122 5.868586 4.950109 5.679100 37 H 8.632700 6.514245 6.807193 6.304178 7.042539 38 H 10.123139 8.306601 8.554158 8.274265 8.860690 39 H 8.657661 7.268977 6.957006 7.080254 7.202154 40 H 6.864930 5.126888 4.638928 4.612763 4.771671 41 H 3.906281 3.820707 2.739667 3.875078 3.819064 42 H 5.344952 6.099435 5.431046 6.173120 6.106528 43 H 4.867285 5.044426 4.688195 5.085135 5.397084 44 H 2.736062 1.091209 2.188959 2.810560 4.234379 45 H 3.312029 1.091442 2.178589 2.765466 4.188989 46 H 6.001384 4.198215 2.769874 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788086 4.239790 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024269 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939364 3.765107 2.455004 2.421152 25 C 4.155705 3.758880 2.487238 3.722142 1.400446 26 C 3.861020 6.236325 5.758811 10.319628 6.777514 27 C 4.886750 7.252599 6.585458 10.596490 7.417824 28 C 6.136800 8.537809 7.935505 11.943780 8.799181 29 C 6.574814 8.974333 8.560635 12.968002 9.573819 30 C 5.854489 8.179332 7.946962 12.750338 9.092496 31 C 4.506584 6.813965 6.585662 11.490565 7.752112 32 H 6.802748 8.040503 7.144901 9.018596 7.253491 33 H 5.688125 7.593688 7.199279 11.311429 8.078102 34 H 2.489412 4.245077 3.229229 7.127269 3.829907 35 H 2.120821 4.259098 4.328716 9.803634 5.703620 36 H 3.488735 1.079878 2.209929 6.601517 2.936597 37 H 4.818113 2.734894 2.724663 4.588570 2.160816 38 H 6.861877 5.068425 4.649419 2.673550 3.405616 39 H 6.185297 5.879616 4.636446 2.673580 3.405810 40 H 3.776277 4.027401 2.685769 4.597589 2.150692 41 H 4.924950 7.180557 6.337320 9.864005 6.984308 42 H 7.639953 10.041076 9.638748 13.993090 10.647235 43 H 6.488286 8.720003 8.631023 13.624700 9.850631 44 H 3.342981 5.069720 4.941459 9.816849 6.063084 45 H 2.571644 3.923325 3.505801 8.053056 4.429481 46 H 2.756882 4.791199 4.174116 8.553913 5.068621 47 H 2.695086 4.494743 4.395856 9.426936 5.581235 48 H 3.437677 5.711750 5.399177 10.229326 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038267 9.086668 9.048553 7.955417 6.740453 27 C 8.739155 9.657225 9.422720 8.216055 7.123671 28 C 10.121062 11.043114 10.790950 9.565944 8.494033 29 C 10.854835 11.875961 11.752533 10.585832 9.433787 30 C 10.305460 11.423970 11.461835 10.391285 9.153602 31 C 8.942498 10.082156 10.175685 9.154089 7.887110 32 H 8.053511 8.509010 8.218470 7.430863 6.913969 33 H 9.089935 10.064547 10.129290 9.234745 8.168151 34 H 5.155137 6.041678 5.872957 4.756766 3.573868 35 H 6.798200 8.069745 8.394610 7.545759 6.169692 36 H 2.924846 4.245387 5.261182 5.279986 4.283668 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326884 9.130289 8.762113 7.500371 6.509241 42 H 11.934136 12.945665 12.796119 11.610047 10.478228 43 H 11.013419 12.183983 12.307553 11.286135 10.016435 44 H 7.009676 8.170447 8.489830 7.732943 6.498087 45 H 5.364804 6.456139 6.741658 6.029195 4.846696 46 H 6.425414 7.411083 7.280382 6.125309 4.893913 47 H 6.780589 7.934249 8.075945 7.110773 5.798520 48 H 7.825690 8.926535 8.915951 7.805380 6.523551 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533501 5.463548 6.245170 7.015525 7.070496 33 H 3.044806 3.539029 3.907055 3.884099 3.429565 34 H 3.199750 3.616808 5.002702 5.884060 5.638983 35 H 2.742965 4.022187 4.969726 5.021707 4.065965 36 H 7.287377 8.326587 9.605350 10.008494 9.167018 37 H 8.326600 9.166279 10.530242 11.147923 10.474831 38 H 10.060600 10.676168 12.062289 12.863741 12.365138 39 H 8.192035 8.270447 9.572209 10.686526 10.632261 40 H 5.930970 6.198383 7.549216 8.540912 8.353808 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746471 3.990463 4.917548 4.969188 4.034992 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347477 3.694255 4.800375 5.516677 5.290039 47 H 4.007628 4.731027 5.656760 5.990231 5.435545 48 H 2.667865 3.178204 3.938775 4.281113 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376452 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966311 4.925194 0.000000 35 H 2.796646 7.125231 4.720374 3.515218 0.000000 36 H 7.805746 8.861661 8.518134 5.285760 5.201910 37 H 9.093307 8.518491 9.255019 5.684166 6.805453 38 H 11.009717 9.277548 10.904848 7.065719 8.938845 39 H 9.467724 7.466236 9.520648 5.037329 8.088521 40 H 7.143601 6.519874 7.581224 2.783107 5.628321 41 H 3.371841 5.124930 4.127991 3.185735 4.516323 42 H 3.388286 7.773937 4.646111 6.937071 6.028469 43 H 2.134547 7.863768 3.942468 6.556775 4.534099 44 H 2.799667 5.165071 2.694383 3.631112 2.580059 45 H 4.099123 4.604426 3.798657 2.526054 3.094577 46 H 4.288521 7.319744 6.177165 2.624138 3.062930 47 H 4.442095 8.545837 6.759372 3.894065 2.514814 48 H 3.111750 7.776602 5.647121 3.725554 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304687 0.000000 38 H 4.709133 2.464195 0.000000 39 H 6.294403 4.960129 4.302276 0.000000 40 H 4.753685 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866686 10.172214 7.450038 5.536428 42 H 11.070704 12.231008 13.937786 11.671737 9.566029 43 H 9.655798 11.097083 13.091933 11.581368 9.260948 44 H 5.955752 7.009147 8.973056 8.261349 6.070386 45 H 4.829058 5.474624 7.277594 6.600953 4.538236 46 H 5.804393 6.861038 8.438297 6.353450 4.009297 47 H 5.388510 6.968879 8.867536 7.527549 5.133065 48 H 6.710704 8.105467 9.918242 8.070898 5.680725 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484780 5.966498 4.506686 0.000000 45 H 4.552395 7.169194 6.066694 1.778074 0.000000 46 H 3.522740 6.479691 6.126834 4.755434 4.377609 47 H 4.896007 6.910721 6.020195 4.915413 4.848548 48 H 3.518281 5.183668 4.622096 4.442300 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926925910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000055 0.000007 -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 3.00D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000056 -0.000003004 -0.000001218 2 9 -0.000001049 -0.000001260 -0.000000251 3 9 0.000000977 0.000002908 0.000000949 4 8 0.000000317 0.000000934 0.000000232 5 7 -0.000002117 0.000000709 0.000001037 6 7 -0.000002130 0.000001569 0.000001058 7 7 -0.000002861 0.000002174 0.000001724 8 7 0.000000655 -0.000000816 -0.000000486 9 7 0.000001223 0.000001268 0.000000170 10 6 -0.000002537 0.000002135 0.000001725 11 6 -0.000002621 0.000001067 0.000001128 12 6 -0.000001195 -0.000000118 0.000000276 13 6 0.000000011 -0.000000082 -0.000000047 14 6 0.000000534 -0.000001116 -0.000000621 15 6 0.000001881 -0.000000925 -0.000000914 16 6 0.000000405 -0.000001578 -0.000000715 17 6 0.000000138 -0.000002730 -0.000001162 18 6 0.000000478 -0.000001426 -0.000000851 19 6 0.000001253 0.000000742 -0.000000079 20 6 0.000000591 -0.000000929 -0.000000486 21 6 0.000000250 -0.000001449 -0.000000709 22 6 0.000000440 -0.000000875 -0.000000514 23 6 0.000000843 0.000000241 -0.000000117 24 6 0.000001375 0.000000724 -0.000000113 25 6 0.000001186 0.000000137 -0.000000208 26 6 0.000000006 0.000000393 0.000000194 27 6 0.000000441 0.000001504 0.000000503 28 6 0.000000593 0.000001842 0.000000520 29 6 0.000000068 0.000001168 0.000000546 30 6 -0.000000479 0.000000104 0.000000136 31 6 -0.000000373 -0.000000311 -0.000000028 32 1 -0.000002794 0.000002942 0.000002016 33 1 -0.000002621 0.000000821 0.000001062 34 1 0.000000536 0.000000536 0.000000149 35 1 0.000000113 -0.000001755 -0.000000741 36 1 0.000000012 -0.000003323 -0.000001378 37 1 -0.000000282 -0.000002263 -0.000000857 38 1 0.000000054 -0.000001282 -0.000000561 39 1 0.000001823 0.000001561 0.000000154 40 1 0.000001512 0.000000550 -0.000000212 41 1 0.000000866 0.000002032 0.000000591 42 1 0.000000132 0.000001512 0.000000573 43 1 -0.000000804 -0.000000451 0.000000032 44 1 -0.000001858 -0.000000910 0.000000117 45 1 -0.000001497 -0.000000569 0.000000184 46 1 0.000002229 -0.000000184 -0.000000708 47 1 0.000002266 -0.000001630 -0.000001310 48 1 0.000001952 -0.000000588 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000043 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 107 203 DE= -5.68D-11 DEPred=-2.91D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00219 0.00242 0.00432 0.00659 0.00725 Eigenvalues --- 0.00744 0.01043 0.01192 0.01584 0.01633 Eigenvalues --- 0.01779 0.01839 0.01974 0.02097 0.02123 Eigenvalues --- 0.02152 0.02155 0.02185 0.02190 0.02203 Eigenvalues --- 0.02210 0.02216 0.02234 0.02244 0.02255 Eigenvalues --- 0.02271 0.02277 0.02306 0.02425 0.02450 Eigenvalues --- 0.02503 0.03048 0.03823 0.03848 0.04514 Eigenvalues --- 0.04845 0.05005 0.05234 0.05500 0.05582 Eigenvalues --- 0.05674 0.05910 0.06587 0.07199 0.07291 Eigenvalues --- 0.07741 0.08372 0.08877 0.09444 0.12869 Eigenvalues --- 0.14357 0.14901 0.15543 0.15948 0.15980 Eigenvalues --- 0.15990 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16042 0.16234 0.17602 0.17852 Eigenvalues --- 0.19145 0.20142 0.21901 0.22003 0.22276 Eigenvalues --- 0.22916 0.22977 0.23200 0.23668 0.23938 Eigenvalues --- 0.24421 0.24560 0.24711 0.24903 0.25044 Eigenvalues --- 0.25099 0.25433 0.25641 0.25866 0.27638 Eigenvalues --- 0.27890 0.29407 0.30398 0.31027 0.31328 Eigenvalues --- 0.33473 0.33979 0.34336 0.34576 0.34611 Eigenvalues --- 0.34693 0.34847 0.35007 0.35390 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35629 Eigenvalues --- 0.35854 0.35979 0.36167 0.36596 0.37500 Eigenvalues --- 0.38968 0.40056 0.40568 0.42561 0.42744 Eigenvalues --- 0.43698 0.43753 0.45694 0.45874 0.46000 Eigenvalues --- 0.46994 0.47059 0.47312 0.47566 0.48082 Eigenvalues --- 0.48661 0.49950 0.50283 0.51801 0.52622 Eigenvalues --- 0.52953 0.53734 0.54543 0.56418 0.60150 Eigenvalues --- 0.64618 0.68044 1.30129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.99373385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18795354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 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-3.11092 D102 0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000021 0.000004 NO Predicted change in Energy=-1.479236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947454 6.664915 2 9 0 -2.011505 10.803145 2.889736 3 9 0 2.350430 9.529458 -0.057390 4 8 0 1.107021 8.410678 4.442217 5 7 0 1.134175 11.170695 5.057506 6 7 0 2.182721 10.901416 5.860915 7 7 0 2.701755 12.555592 4.412707 8 7 0 -0.483065 7.355956 6.490671 9 7 0 3.712696 4.225006 12.039367 10 6 0 3.095496 11.756021 5.439317 11 6 0 1.462228 12.152977 4.199063 12 6 0 -0.086747 10.392947 5.137923 13 6 0 -0.044995 9.172813 4.182698 14 6 0 -1.330249 8.307960 4.366117 15 6 0 -1.303585 7.079381 3.446959 16 6 0 -1.463254 7.860838 5.798746 17 6 0 -2.194710 7.255924 8.035815 18 6 0 -0.876004 7.013144 7.769668 19 6 0 2.938088 4.698298 11.320499 20 6 0 0.107474 6.424448 8.696818 21 6 0 -0.143000 6.372009 10.074296 22 6 0 0.779597 5.803817 10.938402 23 6 0 1.975772 5.285774 10.427671 24 6 0 2.242416 5.340262 9.055335 25 6 0 1.310185 5.907541 8.199282 26 6 0 0.061078 9.664470 2.744108 27 6 0 1.175289 9.353171 1.965816 28 6 0 1.265837 9.842490 0.671814 29 6 0 0.286639 10.641014 0.103424 30 6 0 -0.829850 10.957617 0.870883 31 6 0 -0.920229 10.467506 2.162851 32 1 0 4.075919 11.808791 5.890956 33 1 0 0.774578 12.537122 3.457952 34 1 0 0.973774 7.975263 5.303789 35 1 0 -2.195503 8.928253 4.118770 36 1 0 -2.751228 7.051407 8.938367 37 1 0 -1.057101 6.792552 10.479341 38 1 0 0.584387 5.766353 12.004035 39 1 0 3.171415 4.937518 8.667886 40 1 0 1.505831 5.947236 7.134019 41 1 0 1.965604 8.736363 2.373617 42 1 0 0.400003 11.002640 -0.911414 43 1 0 -1.629125 11.578430 0.483682 44 1 0 -0.935012 11.038175 4.903694 45 1 0 -0.171304 10.052921 6.171594 46 1 0 -0.415657 6.478944 3.655548 47 1 0 -2.191453 6.465200 3.611190 48 1 0 -1.283127 7.386018 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828292 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660532 4.226026 4.800437 0.000000 5 N 5.455311 3.837919 5.507731 2.827899 0.000000 6 N 5.987605 5.140924 6.077560 3.061636 1.348119 7 N 7.641829 5.254078 5.409500 4.441212 2.188838 8 N 2.555509 5.214016 7.458546 2.799460 4.384252 9 N 9.343828 12.639388 13.278725 9.056826 10.180263 10 C 7.260401 5.787037 5.977164 4.017407 2.082106 11 C 6.584076 3.950089 5.078302 3.766975 1.345147 12 C 4.072510 2.987859 5.803164 2.416294 1.449831 13 C 4.022192 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723260 3.831196 5.624515 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957838 4.272145 17 C 1.716959 6.252877 9.556528 5.014862 5.939465 18 C 2.539534 6.282292 8.832019 4.117939 5.355546 19 C 8.188716 11.525857 12.375048 8.027786 9.185375 20 C 3.984517 7.575305 9.555528 4.800608 6.068407 21 C 4.696665 8.645471 10.901272 6.118745 7.058806 22 C 6.071687 9.877477 11.715603 7.007378 7.969570 23 C 6.755366 10.156782 11.317497 6.807747 8.011196 24 C 6.293535 9.271114 10.030095 5.656628 7.155752 25 C 4.977568 7.949329 9.075958 4.519127 6.132089 26 C 5.240831 2.369259 3.620463 2.355752 2.961767 27 C 6.417441 3.621010 2.346358 2.650569 3.586591 28 C 7.575753 4.072224 1.343901 4.036242 4.584295 29 C 7.801858 3.615423 2.349607 4.946973 5.053890 30 C 6.868951 2.344342 3.607701 4.795079 4.629320 31 C 5.549091 1.353477 4.062833 3.679102 3.618575 32 H 8.065743 6.861150 6.599659 4.739238 3.123406 33 H 6.731986 3.330437 4.887431 4.255213 2.134246 34 H 4.165589 4.768276 5.749169 0.974499 3.208921 35 H 2.834426 2.249355 6.202198 3.358447 4.122685 36 H 2.452826 7.156022 10.634439 6.078574 6.864836 37 H 4.417730 8.637004 11.407219 6.614275 7.305213 38 H 6.771101 10.732119 12.757659 8.027870 8.818359 39 H 7.120635 9.729093 9.893956 5.846439 7.485833 40 H 4.918531 7.346117 8.078492 3.670612 5.633343 41 H 6.582506 4.511692 2.585901 2.263259 3.717594 42 H 8.834316 4.505986 2.589167 5.989950 6.016249 43 H 7.291846 2.556634 4.508647 5.761175 5.359285 44 H 4.094808 2.295671 6.138625 3.359553 2.079124 45 H 3.531328 3.836635 6.740430 2.705887 2.048142 46 H 4.207386 4.672463 5.544617 2.582439 5.136146 47 H 3.481049 4.401209 6.593698 3.918599 5.940818 48 H 4.619226 3.528218 4.881585 3.307316 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480324 6.441835 0.000000 9 N 9.224346 11.339604 7.628584 0.000000 10 C 1.319565 1.359512 5.768190 10.032836 0.000000 11 C 2.201651 1.320671 5.661011 11.374872 2.088868 12 C 2.435517 3.602599 3.348180 10.005458 3.474979 13 C 3.281342 4.363570 2.969783 10.016401 4.256142 14 C 4.615343 5.856757 2.477451 10.048910 5.712101 15 C 5.708719 6.853052 3.164479 10.350846 6.722527 16 C 4.747854 6.427217 1.301705 8.885668 6.006983 17 C 6.097681 8.073957 2.308074 7.753215 7.414780 18 C 5.302622 7.401911 1.381215 6.860045 6.610464 19 C 8.297971 10.464728 6.488041 1.157927 9.188283 20 C 5.691418 7.916744 2.466481 5.385890 6.925696 21 C 6.608864 8.853413 3.731777 4.830892 7.807591 22 C 7.330426 9.584667 4.877065 3.508253 8.428052 23 C 7.241100 9.463462 5.082471 2.596093 8.246306 24 C 6.413605 8.592205 4.250739 3.508556 7.413859 25 C 5.582837 7.776323 2.869321 4.832106 6.708909 26 C 3.968110 4.256288 4.434193 11.372068 4.565789 27 C 4.310891 4.309626 5.216639 11.585032 4.639622 28 C 5.374828 4.839118 6.565105 12.913734 5.453287 29 C 6.067260 5.297954 7.223639 13.977473 6.132265 30 C 5.829165 5.250741 6.683878 13.809338 6.075885 31 C 4.846882 4.747708 5.348166 12.568945 5.340557 32 H 2.099626 2.152036 6.400917 9.769784 1.080737 33 H 3.229959 2.150793 6.133803 12.303028 3.150014 34 H 3.214704 4.975878 1.978537 8.181329 4.337535 35 H 5.108551 6.101404 3.321216 10.943638 6.142865 36 H 6.974033 8.972885 3.350899 7.706300 8.280152 37 H 6.979189 9.173096 4.068960 5.637104 8.202557 38 H 8.164648 10.402177 5.836393 3.487595 9.234572 39 H 6.665185 8.738546 4.893295 3.488201 7.544628 40 H 5.159736 7.246113 2.520733 5.647900 6.256280 41 H 4.110456 4.391619 4.985142 10.808858 4.448990 42 H 7.003768 6.004664 8.298733 14.987761 6.940104 43 H 6.625945 5.928626 7.431463 14.701760 6.849226 44 H 3.264236 3.971108 4.035032 10.905883 4.128824 45 H 2.521488 4.196608 2.733610 9.136783 3.756163 46 H 5.583321 6.871478 2.968437 9.613114 6.584647 47 H 6.623797 7.853585 3.464599 10.531459 7.699784 48 H 6.029631 6.830787 4.169474 11.308891 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956862 2.518798 1.506663 2.483359 17 C 7.216301 4.762584 4.810639 3.914175 4.677914 18 C 6.680900 4.355695 4.268618 3.669748 4.344310 19 C 10.414666 8.933247 8.936905 8.922544 9.254944 20 C 7.408185 5.334083 5.287157 4.936562 5.475495 21 C 8.397304 6.367015 6.524188 6.143352 6.765274 22 C 9.284207 7.446893 7.594051 7.342827 7.879621 23 C 9.285353 7.636664 7.628385 7.536964 7.918432 24 C 8.402688 6.804465 6.607821 6.599996 6.859486 25 C 7.418243 5.607334 5.350837 5.237085 5.548835 26 C 3.205118 2.506567 1.523982 2.531170 3.006492 27 C 3.592860 3.568772 2.536965 3.623759 3.675422 28 C 4.221185 4.698788 3.806975 4.768890 4.683816 29 C 4.521316 5.054417 4.348111 5.121329 5.137437 30 C 4.214177 4.367915 3.843129 4.414491 4.679883 31 C 3.558522 3.090519 2.553830 3.112255 3.643526 32 H 3.132467 4.460881 5.181550 6.618731 7.568323 33 H 1.081515 2.856864 3.537731 4.810496 5.840020 34 H 4.348828 2.645262 1.931025 2.509668 3.071935 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138810 5.719154 5.868598 4.950109 5.679086 37 H 8.632675 6.514229 6.807181 6.304172 7.042544 38 H 10.123101 8.306582 8.554146 8.274261 8.860702 39 H 8.657630 7.268973 6.957006 7.080260 7.202172 40 H 6.864917 5.126894 4.638933 4.612770 4.771686 41 H 3.906264 3.820707 2.739666 3.875078 3.819064 42 H 5.344957 6.099436 5.431047 6.173119 6.106520 43 H 4.867301 5.044428 4.688195 5.085134 5.397075 44 H 2.736064 1.091209 2.188959 2.810565 4.234380 45 H 3.312030 1.091442 2.178590 2.765464 4.188991 46 H 6.001376 4.198218 2.769875 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788079 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861022 6.236333 5.758811 10.319619 6.777511 27 C 4.886750 7.252602 6.585456 10.596481 7.417820 28 C 6.136800 8.537812 7.935503 11.943770 8.799177 29 C 6.574814 8.974339 8.560635 12.967992 9.573815 30 C 5.854491 8.179341 7.946963 12.750329 9.092494 31 C 4.506587 6.813976 6.585664 11.490557 7.752110 32 H 6.802740 8.040511 7.144881 9.018520 7.253452 33 H 5.688132 7.593719 7.199281 11.311392 8.078090 34 H 2.489413 4.245080 3.229227 7.127260 3.829902 35 H 2.120821 4.259100 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818109 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027394 2.685768 4.597589 2.150692 41 H 4.924948 7.180558 6.337317 9.863996 6.984302 42 H 7.639953 10.041082 9.638747 13.993081 10.647231 43 H 6.488289 8.720014 8.631026 13.624692 9.850629 44 H 3.342996 5.069758 4.941473 9.816839 6.063088 45 H 2.571649 3.923351 3.505807 8.053045 4.429479 46 H 2.756880 4.791187 4.174120 8.553934 5.068634 47 H 2.695085 4.494726 4.395860 9.426960 5.581249 48 H 3.437676 5.711742 5.399180 10.229342 6.521011 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086659 9.048546 7.955414 6.740453 27 C 8.739146 9.657215 9.422712 8.216051 7.123669 28 C 10.121054 11.043104 10.790942 9.565940 8.494031 29 C 10.854827 11.875951 11.752525 10.585828 9.433786 30 C 10.305453 11.423961 11.461828 10.391282 9.153602 31 C 8.942491 10.082147 10.175678 9.154087 7.887111 32 H 8.053459 8.508945 8.218403 7.430807 6.913928 33 H 9.089916 10.064519 10.129260 9.234720 8.168135 34 H 5.155128 6.041667 5.872949 4.756762 3.573867 35 H 6.798194 8.069740 8.394607 7.545760 6.169694 36 H 2.924853 4.245391 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130278 8.762104 7.500366 6.509238 42 H 11.934128 12.945655 12.796111 11.610043 10.478227 43 H 11.013412 12.183975 12.307547 11.286133 10.016436 44 H 7.009672 8.170439 8.489823 7.732942 6.498092 45 H 5.364792 6.456125 6.741648 6.029193 4.846699 46 H 6.425426 7.411100 7.280402 6.125329 4.893930 47 H 6.780603 7.934268 8.075966 7.110795 5.798537 48 H 7.825697 8.926545 8.915965 7.805396 6.523564 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533508 5.463556 6.245186 7.015545 7.070516 33 H 3.044796 3.539009 3.907038 3.884092 3.429570 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022190 4.969729 5.021710 4.065967 36 H 7.287387 8.326591 9.605355 10.008502 9.167031 37 H 8.326589 9.166268 10.530231 11.147912 10.474821 38 H 10.060588 10.676155 12.062277 12.863729 12.365127 39 H 8.192034 8.270445 9.572207 10.686524 10.632260 40 H 5.930975 6.198385 7.549219 8.540916 8.353813 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917541 4.969181 4.034986 45 H 3.457247 4.471190 5.688343 6.113776 5.417536 46 H 3.347473 3.694251 4.800368 5.516668 5.290030 47 H 4.007625 4.731024 5.656755 5.990223 5.435536 48 H 2.667860 3.178202 3.938770 4.281104 3.911044 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972032 4.165193 0.000000 34 H 4.434412 4.966287 4.925176 0.000000 35 H 2.796648 7.125228 4.720381 3.515220 0.000000 36 H 7.805761 8.861678 8.518176 5.285764 5.201913 37 H 9.093296 8.518441 9.255001 5.684154 6.805443 38 H 11.009706 9.277478 10.904817 7.065707 8.938837 39 H 9.467724 7.466181 9.520621 5.037328 8.088525 40 H 7.143607 6.519845 7.581214 2.783113 5.628327 41 H 3.371841 5.124931 4.127965 3.185735 4.516325 42 H 3.388286 7.773961 4.646106 6.937072 6.028472 43 H 2.134547 7.863791 3.942481 6.556776 4.534102 44 H 2.799662 5.165072 2.694385 3.631111 2.580061 45 H 4.099121 4.604426 3.798658 2.526055 3.094568 46 H 4.288515 7.319739 6.177154 2.624154 3.062930 47 H 4.442088 8.545832 6.759369 3.894078 2.514813 48 H 3.111740 7.776602 5.647110 3.725566 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709141 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866675 10.172202 7.450036 5.536430 42 H 11.070712 12.230997 13.937773 11.671736 9.566031 43 H 9.655813 11.097073 13.091921 11.581368 9.260954 44 H 5.955799 7.009141 8.973044 8.261350 6.070397 45 H 4.829091 5.474608 7.277575 6.600954 4.538247 46 H 5.804376 6.861047 8.438313 6.353473 4.009313 47 H 5.388488 6.968889 8.867555 7.527572 5.133081 48 H 6.710692 8.105470 9.918252 8.070917 5.680739 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966491 4.506681 0.000000 45 H 4.552399 7.169195 6.066693 1.778074 0.000000 46 H 3.522739 6.479681 6.126825 4.755438 4.377615 47 H 4.896007 6.910713 6.020185 4.915416 4.848548 48 H 3.518283 5.183658 4.622083 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928309992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000042 -0.000007 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 4.00D-15 for 3085. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2266 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3085. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000154 -0.000002868 -0.000001220 2 9 -0.000000941 -0.000001364 -0.000000285 3 9 0.000001081 0.000002897 0.000000882 4 8 0.000000523 0.000000827 0.000000241 5 7 -0.000001995 0.000000807 0.000000695 6 7 -0.000001897 0.000001238 0.000001342 7 7 -0.000003082 0.000002145 0.000001767 8 7 0.000000547 -0.000001036 -0.000000735 9 7 0.000001348 0.000001181 0.000000144 10 6 -0.000002678 0.000002348 0.000001561 11 6 -0.000002377 0.000001383 0.000001186 12 6 -0.000001587 -0.000000425 0.000000253 13 6 -0.000000196 -0.000000023 0.000000059 14 6 0.000000514 -0.000001130 -0.000000572 15 6 0.000001817 -0.000000821 -0.000000859 16 6 0.000000416 -0.000001493 -0.000000806 17 6 0.000000136 -0.000002502 -0.000001109 18 6 0.000000400 -0.000001581 -0.000000608 19 6 0.000000873 0.000000934 -0.000000102 20 6 0.000000648 -0.000000914 -0.000000619 21 6 0.000000167 -0.000001456 -0.000000527 22 6 0.000000432 -0.000000955 -0.000000488 23 6 0.000001121 0.000000114 -0.000000185 24 6 0.000001373 0.000000708 0.000000083 25 6 0.000001297 0.000000176 -0.000000320 26 6 -0.000000029 0.000000400 0.000000163 27 6 0.000000554 0.000001468 0.000000445 28 6 0.000000492 0.000001861 0.000000673 29 6 0.000000092 0.000001192 0.000000418 30 6 -0.000000417 0.000000097 0.000000182 31 6 -0.000000563 -0.000000220 0.000000054 32 1 -0.000002837 0.000002932 0.000002007 33 1 -0.000002555 0.000000800 0.000001115 34 1 0.000000478 0.000000557 0.000000059 35 1 0.000000142 -0.000001750 -0.000000754 36 1 0.000000044 -0.000003254 -0.000001354 37 1 -0.000000283 -0.000002283 -0.000000865 38 1 0.000000017 -0.000001293 -0.000000559 39 1 0.000001821 0.000001588 0.000000106 40 1 0.000001545 0.000000591 -0.000000204 41 1 0.000000862 0.000002032 0.000000599 42 1 0.000000118 0.000001507 0.000000596 43 1 -0.000000819 -0.000000468 0.000000041 44 1 -0.000001858 -0.000000897 0.000000173 45 1 -0.000001463 -0.000000576 0.000000191 46 1 0.000002292 -0.000000208 -0.000000726 47 1 0.000002322 -0.000001623 -0.000001324 48 1 0.000001950 -0.000000639 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000070 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -1.41D-11 DEPred=-1.48D-11 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00219 0.00242 0.00432 0.00659 0.00725 Eigenvalues --- 0.00744 0.01043 0.01192 0.01584 0.01633 Eigenvalues --- 0.01779 0.01839 0.01974 0.02097 0.02123 Eigenvalues --- 0.02152 0.02155 0.02185 0.02190 0.02203 Eigenvalues --- 0.02210 0.02216 0.02234 0.02244 0.02255 Eigenvalues --- 0.02271 0.02277 0.02306 0.02425 0.02450 Eigenvalues --- 0.02503 0.03048 0.03823 0.03848 0.04514 Eigenvalues --- 0.04845 0.05005 0.05234 0.05500 0.05582 Eigenvalues --- 0.05674 0.05910 0.06587 0.07199 0.07291 Eigenvalues --- 0.07741 0.08372 0.08877 0.09444 0.12869 Eigenvalues --- 0.14357 0.14901 0.15543 0.15948 0.15980 Eigenvalues --- 0.15990 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16042 0.16234 0.17602 0.17852 Eigenvalues --- 0.19145 0.20142 0.21901 0.22003 0.22276 Eigenvalues --- 0.22916 0.22977 0.23200 0.23668 0.23938 Eigenvalues --- 0.24421 0.24560 0.24711 0.24903 0.25044 Eigenvalues --- 0.25099 0.25433 0.25641 0.25866 0.27638 Eigenvalues --- 0.27890 0.29407 0.30398 0.31027 0.31328 Eigenvalues --- 0.33473 0.33979 0.34336 0.34576 0.34611 Eigenvalues --- 0.34693 0.34847 0.35007 0.35390 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35629 Eigenvalues --- 0.35854 0.35979 0.36167 0.36596 0.37500 Eigenvalues --- 0.38968 0.40056 0.40568 0.42561 0.42744 Eigenvalues --- 0.43698 0.43753 0.45694 0.45874 0.46000 Eigenvalues --- 0.46994 0.47059 0.47312 0.47566 0.48082 Eigenvalues --- 0.48661 0.49950 0.50283 0.51801 0.52622 Eigenvalues --- 0.52953 0.53734 0.54543 0.56418 0.60150 Eigenvalues --- 0.64618 0.68044 1.30129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-8.24856423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18795348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84153 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 -0.00000 0.00000 0.00002 0.00002 1.23696 D6 -0.88287 0.00000 0.00000 0.00002 0.00002 -0.88285 D7 -2.98106 0.00000 0.00000 0.00002 0.00002 -2.98104 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00001 0.00001 3.08472 D10 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D11 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3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.417791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963033 7.947549 6.664948 2 9 0 -2.011503 10.803127 2.889728 3 9 0 2.350446 9.529458 -0.057385 4 8 0 1.107033 8.410685 4.442224 5 7 0 1.134158 11.170718 5.057488 6 7 0 2.182720 10.901456 5.860883 7 7 0 2.701699 12.555655 4.412680 8 7 0 -0.483064 7.355937 6.490671 9 7 0 3.712666 4.224916 12.039350 10 6 0 3.095471 11.756084 5.439278 11 6 0 1.462177 12.153015 4.199049 12 6 0 -0.086749 10.392947 5.137919 13 6 0 -0.044987 9.172811 4.182698 14 6 0 -1.330236 8.307951 4.366119 15 6 0 -1.303557 7.079361 3.446976 16 6 0 -1.463243 7.860849 5.798754 17 6 0 -2.194686 7.256012 8.035848 18 6 0 -0.875995 7.013167 7.769682 19 6 0 2.938062 4.698226 11.320489 20 6 0 0.107473 6.424445 8.696825 21 6 0 -0.143003 6.371990 10.074302 22 6 0 0.779586 5.803777 10.938402 23 6 0 1.975756 5.285725 10.427667 24 6 0 2.242402 5.340227 9.055332 25 6 0 1.310179 5.907529 8.199284 26 6 0 0.061086 9.664463 2.744107 27 6 0 1.175301 9.353168 1.965818 28 6 0 1.265849 9.842485 0.671815 29 6 0 0.286648 10.641002 0.103422 30 6 0 -0.829844 10.957601 0.870877 31 6 0 -0.920225 10.467491 2.162845 32 1 0 4.075899 11.808871 5.890905 33 1 0 0.774510 12.537151 3.457951 34 1 0 0.973780 7.975258 5.303789 35 1 0 -2.195493 8.928234 4.118759 36 1 0 -2.751197 7.051542 8.938414 37 1 0 -1.057100 6.792536 10.479353 38 1 0 0.584373 5.766300 12.004035 39 1 0 3.171397 4.937477 8.667878 40 1 0 1.505828 5.947235 7.134023 41 1 0 1.965618 8.736365 2.373622 42 1 0 0.400013 11.002628 -0.911416 43 1 0 -1.629121 11.578409 0.483673 44 1 0 -0.935029 11.038160 4.903699 45 1 0 -0.171289 10.052922 6.171592 46 1 0 -0.415624 6.478934 3.655577 47 1 0 -2.191419 6.465174 3.611210 48 1 0 -1.283094 7.385985 2.398801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828252 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660519 4.226025 4.800438 0.000000 5 N 5.455246 3.837902 5.507724 2.827909 0.000000 6 N 5.987559 5.140908 6.077533 3.061640 1.348120 7 N 7.641763 5.254048 5.409504 4.441240 2.188838 8 N 2.555509 5.214022 7.458553 2.799471 4.384286 9 N 9.343830 12.639405 13.278735 9.056837 10.180337 10 C 7.260349 5.787013 5.977142 4.017424 2.082106 11 C 6.584002 3.950061 5.078317 3.767001 1.345147 12 C 4.072443 2.987857 5.803165 2.416293 1.449831 13 C 4.022166 2.863021 4.882992 1.405468 2.479370 14 C 2.842627 2.978214 5.882762 2.440620 3.840139 15 C 3.723299 3.831207 5.624523 2.928119 5.027465 16 C 1.734122 4.173729 7.184904 2.957839 4.272142 17 C 1.716959 6.252849 9.556527 5.014853 5.939423 18 C 2.539534 6.282286 8.832022 4.117941 5.355552 19 C 8.188717 11.525873 12.375060 8.027798 9.185445 20 C 3.984518 7.575308 9.555534 4.800615 6.068440 21 C 4.696664 8.645483 10.901283 6.118756 7.058849 22 C 6.071686 9.877492 11.715616 7.007391 7.969626 23 C 6.755368 10.156795 11.317508 6.807759 8.011258 24 C 6.293539 9.271120 10.030102 5.656637 7.155808 25 C 4.977571 7.949329 9.075963 4.519132 6.132130 26 C 5.240809 2.369259 3.620463 2.355752 2.961760 27 C 6.417429 3.621010 2.346358 2.650570 3.586587 28 C 7.575742 4.072224 1.343901 4.036243 4.584285 29 C 7.801842 3.615424 2.349607 4.946974 5.053874 30 C 6.868927 2.344342 3.607701 4.795080 4.629301 31 C 5.549063 1.353476 4.062834 3.679102 3.618559 32 H 8.065699 6.861126 6.599626 4.739252 3.123405 33 H 6.731902 3.330404 4.887472 4.255243 2.134246 34 H 4.165576 4.768275 5.749168 0.974498 3.208948 35 H 2.834420 2.249354 6.202194 3.358447 4.122684 36 H 2.452825 7.155986 10.634436 6.078563 6.864778 37 H 4.417728 8.637020 11.407233 6.614288 7.305252 38 H 6.771100 10.732138 12.757673 8.027885 8.818419 39 H 7.120639 9.729097 9.893961 5.846445 7.485890 40 H 4.918537 7.346110 8.078493 3.670613 5.633374 41 H 6.582500 4.511691 2.585902 2.263260 3.717598 42 H 8.834301 4.505986 2.589167 5.989951 6.016232 43 H 7.291818 2.556634 4.508647 5.761175 5.359264 44 H 4.094713 2.295674 6.138639 3.359554 2.079124 45 H 3.531264 3.836643 6.740425 2.705876 2.048143 46 H 4.207426 4.672472 5.544631 2.582433 5.136148 47 H 3.481112 4.401220 6.593707 3.918595 5.940819 48 H 4.619259 3.528235 4.881592 3.307309 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480373 6.441880 0.000000 9 N 9.224445 11.339724 7.628583 0.000000 10 C 1.319565 1.359512 5.768243 10.032964 0.000000 11 C 2.201652 1.320671 5.661046 11.374962 2.088868 12 C 2.435518 3.602599 3.348198 10.005494 3.474980 13 C 3.281341 4.363578 2.969794 10.016416 4.256145 14 C 4.615349 5.856762 2.477449 10.048906 5.712107 15 C 5.708720 6.853062 3.164456 10.350808 6.722533 16 C 4.747862 6.427219 1.301705 8.885667 6.006991 17 C 6.097657 8.073917 2.308074 7.753218 7.414754 18 C 5.302645 7.401927 1.381215 6.860046 6.610491 19 C 8.298066 10.464840 6.488041 1.157927 9.188404 20 C 5.691471 7.916795 2.466481 5.385890 6.925757 21 C 6.608930 8.853474 3.731783 4.830893 7.807665 22 C 7.330507 9.584750 4.877069 3.508254 8.428147 23 C 7.241187 9.463559 5.082471 2.596092 8.246413 24 C 6.413684 8.592297 4.250735 3.508554 7.413959 25 C 5.582898 7.776392 2.869315 4.832105 6.708986 26 C 3.968095 4.256285 4.434200 11.372082 4.565777 27 C 4.310872 4.309634 5.216646 11.585044 4.639610 28 C 5.374801 4.839114 6.565112 12.913746 5.453262 29 C 6.067230 5.297931 7.223646 13.977487 6.132231 30 C 5.829138 5.250708 6.683885 13.809352 6.075850 31 C 4.846862 4.747685 5.348173 12.568960 5.340533 32 H 2.099626 2.152036 6.400975 9.769938 1.080737 33 H 3.229959 2.150793 6.133829 12.303106 3.150013 34 H 3.214736 4.975923 1.978545 8.181341 4.337577 35 H 5.108556 6.101398 3.321219 10.943642 6.142866 36 H 6.973993 8.972826 3.350900 7.706306 8.280108 37 H 6.979250 9.173147 4.068970 5.637104 8.202622 38 H 8.164733 10.402263 5.836399 3.487597 9.234672 39 H 6.665265 8.738647 4.893288 3.488199 7.544735 40 H 5.159784 7.246173 2.520721 5.647898 6.256344 41 H 4.110442 4.391645 4.985149 10.808868 4.448990 42 H 7.003736 6.004636 8.298739 14.987775 6.940065 43 H 6.625917 5.928584 7.431469 14.701775 6.849187 44 H 3.264237 3.971106 4.035036 10.905910 4.128824 45 H 2.521490 4.196607 2.733631 9.136812 3.756164 46 H 5.583321 6.871495 2.968407 9.613065 6.584656 47 H 6.623800 7.853593 3.464568 10.531407 7.699790 48 H 6.029628 6.830796 4.169454 11.308853 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339675 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827252 3.914047 2.551042 1.534591 0.000000 16 C 5.435055 2.956849 2.518794 1.506663 2.483361 17 C 7.216253 4.762536 4.810622 3.914174 4.677933 18 C 6.680906 4.355686 4.268616 3.669747 4.344303 19 C 10.414749 8.933280 8.936920 8.922541 9.254909 20 C 7.408220 5.334092 5.287164 4.936560 5.475476 21 C 8.397347 6.367035 6.524201 6.143356 6.765257 22 C 9.284268 7.446921 7.594067 7.342830 7.879598 23 C 9.285424 7.636693 7.628399 7.536962 7.918400 24 C 8.402756 6.804488 6.607830 6.599989 6.859451 25 C 7.418293 5.607347 5.350841 5.237077 5.548805 26 C 3.205122 2.506568 1.523982 2.531171 3.006498 27 C 3.592876 3.568772 2.536965 3.623760 3.675427 28 C 4.221193 4.698788 3.806975 4.768892 4.683826 29 C 4.521307 5.054416 4.348111 5.121331 5.137451 30 C 4.214155 4.367913 3.843128 4.414493 4.679897 31 C 3.558505 3.090518 2.553829 3.112256 3.643538 32 H 3.132467 4.460882 5.181553 6.618739 7.568328 33 H 1.081515 2.856864 3.537743 4.810495 5.840031 34 H 4.348866 2.645270 1.931027 2.509661 3.071913 35 H 4.876906 2.762403 2.165313 1.092981 2.159902 36 H 8.138742 5.719093 5.868575 4.950109 5.679113 37 H 8.632711 6.514250 6.807197 6.304182 7.042537 38 H 10.123165 8.306613 8.554164 8.274266 8.860680 39 H 8.657704 7.268994 6.957012 7.080249 7.202131 40 H 6.864960 5.126898 4.638931 4.612757 4.771652 41 H 3.906294 3.820708 2.739667 3.875078 3.819064 42 H 5.344946 6.099435 5.431046 6.173121 6.106534 43 H 4.867270 5.044426 4.688195 5.085136 5.397091 44 H 2.736061 1.091209 2.188959 2.810556 4.234377 45 H 3.312028 1.091442 2.178588 2.765468 4.188989 46 H 6.001391 4.198213 2.769874 2.164876 1.091994 47 H 6.785710 4.710401 3.502152 2.169643 1.092016 48 H 5.788090 4.239791 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430108 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608801 5.702124 0.000000 20 C 3.595723 2.535416 1.474246 4.227964 0.000000 21 C 4.715936 3.024268 2.501931 3.721214 1.401047 22 C 5.973091 4.402284 3.774171 2.455046 2.421081 23 C 6.315443 5.195711 4.263968 1.438165 2.789798 24 C 5.539914 4.939366 3.765107 2.455003 2.421152 25 C 4.155704 3.758883 2.487238 3.722141 1.400446 26 C 3.861019 6.236318 5.758810 10.319634 6.777516 27 C 4.886750 7.252595 6.585458 10.596494 7.417826 28 C 6.136801 8.537805 7.935505 11.943783 8.799183 29 C 6.574814 8.974328 8.560635 12.968006 9.573821 30 C 5.854488 8.179325 7.946961 12.750344 9.092498 31 C 4.506582 6.813957 6.585661 11.490572 7.752115 32 H 6.802754 8.040494 7.144917 9.018665 7.253525 33 H 5.688119 7.593662 7.199277 11.311464 8.078114 34 H 2.489410 4.245072 3.229229 7.127273 3.829909 35 H 2.120821 4.259097 4.328717 9.803635 5.703622 36 H 3.488735 1.079878 2.209929 6.601519 2.936599 37 H 4.818117 2.734891 2.724664 4.588569 2.160816 38 H 6.861879 5.068424 4.649419 2.673550 3.405616 39 H 6.185294 5.879619 4.636446 2.673580 3.405810 40 H 3.776274 4.027405 2.685769 4.597588 2.150692 41 H 4.924950 7.180555 6.337321 9.864007 6.984309 42 H 7.639953 10.041072 9.638748 13.993094 10.647237 43 H 6.488285 8.719995 8.631022 13.624707 9.850633 44 H 3.342968 5.069688 4.941448 9.816862 6.063083 45 H 2.571641 3.923300 3.505796 8.053072 4.429487 46 H 2.756882 4.791209 4.174111 8.553888 5.068608 47 H 2.695088 4.494759 4.395853 9.426912 5.581223 48 H 3.437677 5.711759 5.399174 10.229307 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038271 9.086673 9.048558 7.955421 6.740456 27 C 8.739157 9.657228 9.422723 8.216058 7.123673 28 C 10.121065 11.043117 10.790953 9.565947 8.494035 29 C 10.854838 11.875965 11.752537 10.585835 9.433789 30 C 10.305465 11.423976 11.461841 10.391289 9.153604 31 C 8.942503 10.082162 10.175691 9.154093 7.887113 32 H 8.053547 8.509058 8.218531 7.430926 6.914019 33 H 9.089948 10.064568 10.129320 9.234777 8.168174 34 H 5.155140 6.041681 5.872961 4.756771 3.573872 35 H 6.798205 8.069750 8.394612 7.545758 6.169690 36 H 2.924844 4.245386 5.261185 5.279991 4.283673 37 H 1.084666 2.135835 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326885 9.130290 8.762115 7.500374 6.509243 42 H 11.934139 12.945669 12.796123 11.610050 10.478230 43 H 11.013424 12.183990 12.307559 11.286139 10.016437 44 H 7.009678 8.170454 8.489841 7.732953 6.498093 45 H 5.364811 6.456150 6.741672 6.029208 4.846706 46 H 6.425402 7.411067 7.280361 6.125285 4.893892 47 H 6.780579 7.934234 8.075923 7.110749 5.798499 48 H 7.825683 8.926524 8.915934 7.805361 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381547 2.718956 2.393298 1.384759 32 H 5.533493 5.463538 6.245154 7.015504 7.070477 33 H 3.044813 3.539045 3.907069 3.884103 3.429560 34 H 3.199750 3.616807 5.002701 5.884060 5.638983 35 H 2.742964 4.022186 4.969725 5.021707 4.065964 36 H 7.287368 8.326582 9.605346 10.008487 9.167008 37 H 8.326604 9.166282 10.530245 11.147928 10.474837 38 H 10.060605 10.676171 12.062292 12.863746 12.365145 39 H 8.192039 8.270450 9.572212 10.686528 10.632264 40 H 5.930972 6.198384 7.549218 8.540913 8.353808 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746475 3.990468 4.917554 4.969194 4.034998 45 H 3.457247 4.471185 5.688339 6.113775 5.417538 46 H 3.347481 3.694259 4.800382 5.516684 5.290046 47 H 4.007630 4.731029 5.656764 5.990237 5.435550 48 H 2.667868 3.178206 3.938780 4.281120 3.911064 31 32 33 34 35 31 C 0.000000 32 H 6.376439 0.000000 33 H 2.972022 4.165192 0.000000 34 H 4.434412 4.966330 4.925211 0.000000 35 H 2.796645 7.125231 4.720368 3.515217 0.000000 36 H 7.805735 8.861644 8.518098 5.285755 5.201908 37 H 9.093312 8.518518 9.255025 5.684168 6.805460 38 H 11.009724 9.277596 10.904868 7.065722 8.938851 39 H 9.467728 7.466308 9.520686 5.037334 8.088519 40 H 7.143602 6.519922 7.581248 2.783111 5.628316 41 H 3.371841 5.124925 4.128012 3.185734 4.516321 42 H 3.388286 7.773914 4.646115 6.937071 6.028468 43 H 2.134547 7.863747 3.942456 6.556775 4.534099 44 H 2.799672 5.165071 2.694380 3.631114 2.580056 45 H 4.099125 4.604427 3.798656 2.526055 3.094583 46 H 4.288527 7.319747 6.177174 2.624125 3.062930 47 H 4.442099 8.545840 6.759374 3.894055 2.514814 48 H 3.111757 7.776600 5.647127 3.725544 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304678 0.000000 38 H 4.709130 2.464194 0.000000 39 H 6.294408 4.960128 4.302276 0.000000 40 H 4.753691 4.298182 4.959721 2.479202 0.000000 41 H 8.257327 8.866688 10.172216 7.450041 5.536431 42 H 11.070698 12.231013 13.937790 11.671740 9.566029 43 H 9.655786 11.097089 13.091940 11.581371 9.260948 44 H 5.955713 7.009146 8.973063 8.261362 6.070390 45 H 4.829027 5.474630 7.277605 6.600967 4.538244 46 H 5.804407 6.861031 8.438281 6.353422 4.009272 47 H 5.388532 6.968876 8.867523 7.527520 5.133041 48 H 6.710716 8.105465 9.918232 8.070874 5.680705 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484785 5.966504 4.506691 0.000000 45 H 4.552391 7.169194 6.066697 1.778073 0.000000 46 H 3.522743 6.479699 6.126842 4.755432 4.377605 47 H 4.896007 6.910728 6.020202 4.915409 4.848548 48 H 3.518279 5.183676 4.622106 4.442302 4.752117 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359004 0.0722493 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926210492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000074 0.000015 -0.000006 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 27. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1100 312. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000038 -0.000003059 -0.000001249 2 9 -0.000001078 -0.000001258 -0.000000224 3 9 0.000000951 0.000002906 0.000000958 4 8 0.000000242 0.000000937 0.000000210 5 7 -0.000002135 0.000000629 0.000001106 6 7 -0.000002192 0.000001536 0.000000838 7 7 -0.000002760 0.000002126 0.000001635 8 7 0.000000693 -0.000000788 -0.000000356 9 7 0.000001176 0.000001289 0.000000173 10 6 -0.000002589 0.000002225 0.000001854 11 6 -0.000002595 0.000001057 0.000001243 12 6 -0.000001180 -0.000000109 0.000000323 13 6 0.000000132 -0.000000014 -0.000000057 14 6 0.000000559 -0.000001136 -0.000000623 15 6 0.000001951 -0.000000944 -0.000000902 16 6 0.000000357 -0.000001545 -0.000000704 17 6 0.000000166 -0.000002785 -0.000001190 18 6 0.000000478 -0.000001418 -0.000000901 19 6 0.000001419 0.000000660 -0.000000014 20 6 0.000000599 -0.000000938 -0.000000438 21 6 0.000000262 -0.000001420 -0.000000797 22 6 0.000000461 -0.000000889 -0.000000539 23 6 0.000000741 0.000000284 -0.000000096 24 6 0.000001390 0.000000735 -0.000000150 25 6 0.000001103 0.000000142 -0.000000202 26 6 -0.000000019 0.000000419 0.000000244 27 6 0.000000444 0.000001523 0.000000474 28 6 0.000000605 0.000001829 0.000000522 29 6 0.000000047 0.000001164 0.000000561 30 6 -0.000000470 0.000000099 0.000000100 31 6 -0.000000318 -0.000000324 -0.000000001 32 1 -0.000002790 0.000002947 0.000001998 33 1 -0.000002653 0.000000800 0.000001015 34 1 0.000000534 0.000000562 0.000000151 35 1 0.000000092 -0.000001735 -0.000000757 36 1 0.000000029 -0.000003345 -0.000001382 37 1 -0.000000298 -0.000002252 -0.000000878 38 1 0.000000065 -0.000001291 -0.000000564 39 1 0.000001819 0.000001567 0.000000167 40 1 0.000001490 0.000000563 -0.000000214 41 1 0.000000874 0.000002032 0.000000590 42 1 0.000000130 0.000001508 0.000000576 43 1 -0.000000795 -0.000000453 0.000000029 44 1 -0.000001840 -0.000000879 0.000000063 45 1 -0.000001508 -0.000000566 0.000000193 46 1 0.000002195 -0.000000175 -0.000000715 47 1 0.000002225 -0.000001643 -0.000001303 48 1 0.000001950 -0.000000569 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003345 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000076 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 107 205 DE= 3.50D-11 DEPred=-4.42D-11 R=-7.93D-01 Trust test=-7.93D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00217 0.00242 0.00432 0.00660 0.00726 Eigenvalues --- 0.00744 0.01043 0.01192 0.01586 0.01634 Eigenvalues --- 0.01780 0.01838 0.01973 0.02097 0.02123 Eigenvalues --- 0.02152 0.02155 0.02186 0.02191 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02255 Eigenvalues --- 0.02271 0.02277 0.02307 0.02425 0.02449 Eigenvalues --- 0.02503 0.03048 0.03831 0.03847 0.04514 Eigenvalues --- 0.04846 0.05002 0.05235 0.05507 0.05583 Eigenvalues --- 0.05674 0.05909 0.06587 0.07199 0.07287 Eigenvalues --- 0.07752 0.08392 0.08876 0.09448 0.12870 Eigenvalues --- 0.14366 0.14913 0.15543 0.15950 0.15980 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16042 0.16233 0.17626 0.17852 Eigenvalues --- 0.19153 0.20141 0.21904 0.22006 0.22292 Eigenvalues --- 0.22917 0.22976 0.23206 0.23684 0.23935 Eigenvalues --- 0.24427 0.24559 0.24711 0.24903 0.25046 Eigenvalues --- 0.25098 0.25435 0.25640 0.25875 0.27639 Eigenvalues --- 0.27904 0.29408 0.30400 0.31039 0.31338 Eigenvalues --- 0.33471 0.33979 0.34344 0.34577 0.34611 Eigenvalues --- 0.34693 0.34860 0.35006 0.35391 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35632 Eigenvalues --- 0.35854 0.35979 0.36168 0.36597 0.37528 Eigenvalues --- 0.38961 0.40060 0.40558 0.42562 0.42744 Eigenvalues --- 0.43698 0.43718 0.45694 0.45873 0.46010 Eigenvalues --- 0.46992 0.47055 0.47310 0.47567 0.48082 Eigenvalues --- 0.48679 0.49950 0.50316 0.51830 0.52624 Eigenvalues --- 0.52952 0.53735 0.54573 0.56430 0.60152 Eigenvalues --- 0.64618 0.68045 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-8.73876545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50063 0.49937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84153 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 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 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.320593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947503 6.664932 2 9 0 -2.011504 10.803135 2.889731 3 9 0 2.350439 9.529457 -0.057387 4 8 0 1.107027 8.410683 4.442221 5 7 0 1.134166 11.170708 5.057496 6 7 0 2.182721 10.901438 5.860897 7 7 0 2.701726 12.555626 4.412692 8 7 0 -0.483064 7.355948 6.490672 9 7 0 3.712679 4.224956 12.039358 10 6 0 3.095483 11.756055 5.439295 11 6 0 1.462201 12.152998 4.199055 12 6 0 -0.086748 10.392948 5.137920 13 6 0 -0.044991 9.172812 4.182699 14 6 0 -1.330242 8.307956 4.366118 15 6 0 -1.303570 7.079371 3.446969 16 6 0 -1.463248 7.860845 5.798751 17 6 0 -2.194698 7.255969 8.035832 18 6 0 -0.875999 7.013156 7.769675 19 6 0 2.938074 4.698258 11.320494 20 6 0 0.107474 6.424447 8.696822 21 6 0 -0.143001 6.371999 10.074299 22 6 0 0.779591 5.803795 10.938402 23 6 0 1.975763 5.285747 10.427669 24 6 0 2.242409 5.340243 9.055334 25 6 0 1.310182 5.907535 8.199283 26 6 0 0.061082 9.664467 2.744107 27 6 0 1.175296 9.353170 1.965817 28 6 0 1.265844 9.842487 0.671815 29 6 0 0.286643 10.641006 0.103422 30 6 0 -0.829847 10.957607 0.870880 31 6 0 -0.920227 10.467498 2.162848 32 1 0 4.075909 11.808834 5.890928 33 1 0 0.774542 12.537138 3.457951 34 1 0 0.973778 7.975262 5.303790 35 1 0 -2.195497 8.928244 4.118765 36 1 0 -2.751212 7.051475 8.938391 37 1 0 -1.057101 6.792543 10.479348 38 1 0 0.584379 5.766324 12.004035 39 1 0 3.171406 4.937496 8.667882 40 1 0 1.505829 5.947236 7.134021 41 1 0 1.965612 8.736365 2.373621 42 1 0 0.400008 11.002631 -0.911416 43 1 0 -1.629124 11.578416 0.483676 44 1 0 -0.935020 11.038168 4.903696 45 1 0 -0.171297 10.052923 6.171593 46 1 0 -0.415640 6.478939 3.655564 47 1 0 -2.191436 6.465188 3.611201 48 1 0 -1.283109 7.386002 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828272 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660525 4.226026 4.800438 0.000000 5 N 5.455279 3.837911 5.507727 2.827904 0.000000 6 N 5.987583 5.140916 6.077545 3.061637 1.348120 7 N 7.641796 5.254063 5.409502 4.441227 2.188838 8 N 2.555509 5.214020 7.458549 2.799465 4.384270 9 N 9.343829 12.639398 13.278730 9.056833 10.180304 10 C 7.260376 5.787025 5.977152 4.017416 2.082106 11 C 6.584039 3.950075 5.078310 3.766989 1.345147 12 C 4.072477 2.987858 5.803164 2.416293 1.449831 13 C 4.022179 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723279 3.831201 5.624519 2.928122 5.027464 16 C 1.734123 4.173733 7.184902 2.957839 4.272144 17 C 1.716959 6.252863 9.556527 5.014857 5.939445 18 C 2.539534 6.282290 8.832020 4.117940 5.355551 19 C 8.188717 11.525866 12.375054 8.027793 9.185414 20 C 3.984518 7.575308 9.555531 4.800612 6.068426 21 C 4.696665 8.645478 10.901278 6.118750 7.058830 22 C 6.071687 9.877485 11.715610 7.007385 7.969601 23 C 6.755367 10.156790 11.317503 6.807754 8.011230 24 C 6.293537 9.271118 10.030098 5.656633 7.155783 25 C 4.977569 7.949330 9.075961 4.519130 6.132112 26 C 5.240820 2.369259 3.620463 2.355752 2.961763 27 C 6.417435 3.621010 2.346358 2.650570 3.586588 28 C 7.575747 4.072224 1.343901 4.036242 4.584290 29 C 7.801850 3.615423 2.349607 4.946974 5.053882 30 C 6.868939 2.344342 3.607701 4.795079 4.629311 31 C 5.549077 1.353477 4.062833 3.679102 3.618567 32 H 8.065722 6.861138 6.599641 4.739245 3.123406 33 H 6.731944 3.330420 4.887453 4.255229 2.134246 34 H 4.165582 4.768276 5.749168 0.974498 3.208935 35 H 2.834423 2.249354 6.202197 3.358447 4.122684 36 H 2.452826 7.156005 10.634437 6.078569 6.864808 37 H 4.417729 8.637014 11.407226 6.614281 7.305234 38 H 6.771101 10.732130 12.757666 8.027878 8.818392 39 H 7.120637 9.729096 9.893959 5.846443 7.485864 40 H 4.918534 7.346114 8.078492 3.670613 5.633361 41 H 6.582503 4.511691 2.585901 2.263260 3.717595 42 H 8.834309 4.505986 2.589167 5.989950 6.016241 43 H 7.291832 2.556634 4.508647 5.761175 5.359275 44 H 4.094761 2.295672 6.138631 3.359554 2.079123 45 H 3.531296 3.836639 6.740428 2.705882 2.048143 46 H 4.207406 4.672467 5.544624 2.582437 5.136147 47 H 3.481080 4.401213 6.593702 3.918597 5.940818 48 H 4.619243 3.528225 4.881588 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480349 6.441859 0.000000 9 N 9.224401 11.339670 7.628584 0.000000 10 C 1.319565 1.359512 5.768218 10.032906 0.000000 11 C 2.201651 1.320671 5.661030 11.374922 2.088868 12 C 2.435518 3.602599 3.348190 10.005479 3.474980 13 C 3.281341 4.363574 2.969789 10.016410 4.256143 14 C 4.615346 5.856760 2.477450 10.048908 5.712104 15 C 5.708719 6.853057 3.164467 10.350826 6.722530 16 C 4.747859 6.427219 1.301705 8.885668 6.006988 17 C 6.097671 8.073938 2.308074 7.753216 7.414769 18 C 5.302636 7.401921 1.381215 6.860045 6.610479 19 C 8.298023 10.464789 6.488041 1.157927 9.188349 20 C 5.691448 7.916772 2.466481 5.385890 6.925730 21 C 6.608901 8.853447 3.731780 4.830892 7.807631 22 C 7.330471 9.584713 4.877067 3.508253 8.428104 23 C 7.241148 9.463515 5.082471 2.596092 8.246365 24 C 6.413648 8.592256 4.250737 3.508555 7.413914 25 C 5.582871 7.776361 2.869318 4.832105 6.708951 26 C 3.968101 4.256287 4.434197 11.372076 4.565782 27 C 4.310880 4.309630 5.216643 11.585038 4.639615 28 C 5.374813 4.839116 6.565109 12.913741 5.453274 29 C 6.067244 5.297943 7.223642 13.977481 6.132247 30 C 5.829151 5.250725 6.683881 13.809346 6.075867 31 C 4.846871 4.747697 5.348169 12.568954 5.340545 32 H 2.099626 2.152036 6.400947 9.769869 1.080737 33 H 3.229959 2.150793 6.133817 12.303072 3.150013 34 H 3.214719 4.975902 1.978541 8.181336 4.337556 35 H 5.108553 6.101401 3.321217 10.943640 6.142865 36 H 6.974015 8.972857 3.350900 7.706302 8.280132 37 H 6.979222 9.173124 4.068965 5.637103 8.202593 38 H 8.164695 10.402225 5.836396 3.487595 9.234627 39 H 6.665229 8.738601 4.893292 3.488200 7.544686 40 H 5.159763 7.246146 2.520727 5.647899 6.256315 41 H 4.110447 4.391632 4.985145 10.808864 4.448989 42 H 7.003751 6.004650 8.298736 14.987769 6.940084 43 H 6.625931 5.928605 7.431466 14.701769 6.849206 44 H 3.264236 3.971106 4.035035 10.905900 4.128824 45 H 2.521489 4.196607 2.733622 9.136801 3.756164 46 H 5.583321 6.871488 2.968421 9.613088 6.584652 47 H 6.623798 7.853589 3.464584 10.531431 7.699787 48 H 6.029629 6.830791 4.169464 11.308871 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339671 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827248 3.914047 2.551043 1.534591 0.000000 16 C 5.435058 2.956856 2.518796 1.506663 2.483360 17 C 7.216278 4.762561 4.810631 3.914174 4.677923 18 C 6.680905 4.355691 4.268617 3.669747 4.344306 19 C 10.414712 8.933266 8.936914 8.922543 9.254925 20 C 7.408205 5.334089 5.287161 4.936561 5.475485 21 C 8.397328 6.367027 6.524195 6.143354 6.765265 22 C 9.284241 7.446909 7.594060 7.342829 7.879609 23 C 9.285392 7.636681 7.628393 7.536963 7.918415 24 C 8.402726 6.804479 6.607826 6.599992 6.859468 25 C 7.418271 5.607342 5.350839 5.237080 5.548819 26 C 3.205120 2.506567 1.523982 2.531170 3.006495 27 C 3.592868 3.568772 2.536965 3.623760 3.675425 28 C 4.221190 4.698788 3.806975 4.768891 4.683821 29 C 4.521312 5.054416 4.348111 5.121330 5.137443 30 C 4.214167 4.367914 3.843128 4.414492 4.679889 31 C 3.558513 3.090518 2.553830 3.112255 3.643531 32 H 3.132467 4.460882 5.181551 6.618735 7.568326 33 H 1.081515 2.856864 3.537737 4.810495 5.840025 34 H 4.348847 2.645266 1.931026 2.509665 3.071924 35 H 4.876909 2.762401 2.165313 1.092981 2.159902 36 H 8.138777 5.719125 5.868587 4.950109 5.679099 37 H 8.632695 6.514241 6.807190 6.304177 7.042540 38 H 10.123136 8.306600 8.554156 8.274264 8.860690 39 H 8.657671 7.268986 6.957010 7.080254 7.202151 40 H 6.864941 5.126898 4.638932 4.612763 4.771668 41 H 3.906279 3.820707 2.739666 3.875078 3.819065 42 H 5.344952 6.099436 5.431046 6.173120 6.106526 43 H 4.867286 5.044427 4.688195 5.085135 5.397082 44 H 2.736062 1.091209 2.188959 2.810560 4.234378 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001384 4.198216 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765107 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722141 1.400446 26 C 3.861021 6.236326 5.758811 10.319627 6.777514 27 C 4.886750 7.252599 6.585457 10.596488 7.417823 28 C 6.136800 8.537809 7.935504 11.943777 8.799180 29 C 6.574814 8.974333 8.560635 12.968000 9.573818 30 C 5.854489 8.179333 7.946962 12.750337 9.092497 31 C 4.506584 6.813967 6.585663 11.490565 7.752113 32 H 6.802748 8.040504 7.144901 9.018600 7.253492 33 H 5.688125 7.593691 7.199280 11.311432 8.078103 34 H 2.489412 4.245077 3.229228 7.127267 3.829906 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818113 2.734896 2.724663 4.588570 2.160816 38 H 6.861877 5.068426 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027399 2.685768 4.597589 2.150692 41 H 4.924950 7.180556 6.337319 9.864001 6.984306 42 H 7.639953 10.041077 9.638748 13.993088 10.647234 43 H 6.488287 8.720005 8.631024 13.624701 9.850632 44 H 3.342983 5.069724 4.941462 9.816853 6.063088 45 H 2.571645 3.923327 3.505803 8.053061 4.429485 46 H 2.756881 4.791197 4.174115 8.553910 5.068620 47 H 2.695086 4.494742 4.395856 9.426935 5.581236 48 H 3.437677 5.711750 5.399176 10.229323 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038265 9.086667 9.048553 7.955418 6.740455 27 C 8.739152 9.657221 9.422718 8.216055 7.123671 28 C 10.121060 11.043111 10.790948 9.565944 8.494033 29 C 10.854833 11.875959 11.752531 10.585831 9.433787 30 C 10.305459 11.423970 11.461835 10.391286 9.153603 31 C 8.942497 10.082156 10.175685 9.154091 7.887112 32 H 8.053507 8.509007 8.218473 7.430872 6.913977 33 H 9.089934 10.064546 10.129293 9.234752 8.168157 34 H 5.155134 6.041675 5.872955 4.756767 3.573870 35 H 6.798200 8.069745 8.394610 7.545759 6.169692 36 H 2.924848 4.245388 5.261182 5.279985 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326880 9.130285 8.762110 7.500370 6.509241 42 H 11.934134 12.945662 12.796117 11.610047 10.478228 43 H 11.013419 12.183983 12.307554 11.286137 10.016437 44 H 7.009677 8.170449 8.489835 7.732950 6.498094 45 H 5.364804 6.456140 6.741663 6.029203 4.846705 46 H 6.425413 7.411082 7.280380 6.125306 4.893909 47 H 6.780591 7.934250 8.075944 7.110771 5.798517 48 H 7.825689 8.926534 8.915949 7.805377 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533500 5.463546 6.245169 7.015524 7.070496 33 H 3.044805 3.539028 3.907055 3.884099 3.429566 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065966 36 H 7.287378 8.326587 9.605351 10.008495 9.167020 37 H 8.326597 9.166275 10.530239 11.147921 10.474830 38 H 10.060597 10.676163 12.062285 12.863738 12.365137 39 H 8.192037 8.270448 9.572210 10.686526 10.632262 40 H 5.930973 6.198385 7.549218 8.540914 8.353810 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990462 4.917547 4.969188 4.034992 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347477 3.694256 4.800375 5.516676 5.290038 47 H 4.007627 4.731027 5.656759 5.990229 5.435542 48 H 2.667863 3.178204 3.938774 4.281111 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376452 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966309 4.925194 0.000000 35 H 2.796646 7.125230 4.720374 3.515219 0.000000 36 H 7.805748 8.861663 8.518138 5.285759 5.201910 37 H 9.093305 8.518483 9.255015 5.684161 6.805452 38 H 11.009716 9.277542 10.904845 7.065715 8.938844 39 H 9.467727 7.466250 9.520657 5.037331 8.088522 40 H 7.143604 6.519887 7.581233 2.783113 5.628321 41 H 3.371841 5.124927 4.127989 3.185735 4.516323 42 H 3.388286 7.773937 4.646112 6.937071 6.028470 43 H 2.134547 7.863769 3.942469 6.556776 4.534100 44 H 2.799667 5.165071 2.694382 3.631113 2.580058 45 H 4.099123 4.604427 3.798656 2.526055 3.094575 46 H 4.288521 7.319744 6.177165 2.624140 3.062930 47 H 4.442092 8.545837 6.759371 3.894067 2.514813 48 H 3.111747 7.776600 5.647119 3.725555 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709136 2.464195 0.000000 39 H 6.294401 4.960128 4.302276 0.000000 40 H 4.753682 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866681 10.172209 7.450038 5.536430 42 H 11.070705 12.231006 13.937783 11.671738 9.566030 43 H 9.655800 11.097082 13.091932 11.581370 9.260951 44 H 5.955757 7.009146 8.973056 8.261358 6.070395 45 H 4.829061 5.474621 7.277593 6.600963 4.538247 46 H 5.804391 6.861038 8.438296 6.353446 4.009291 47 H 5.388509 6.968882 8.867538 7.527545 5.133060 48 H 6.710704 8.105467 9.918241 8.070894 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966497 4.506686 0.000000 45 H 4.552395 7.169195 6.066695 1.778074 0.000000 46 H 3.522742 6.479690 6.126833 4.755435 4.377610 47 H 4.896008 6.910719 6.020192 4.915412 4.848548 48 H 3.518281 5.183666 4.622093 4.442298 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926430506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000036 -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 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2305 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2946 2738. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002881 -0.000001215 2 9 -0.000000997 -0.000001321 -0.000000268 3 9 0.000001042 0.000002905 0.000000910 4 8 0.000000414 0.000000874 0.000000252 5 7 -0.000001994 0.000000756 0.000000823 6 7 -0.000002026 0.000001379 0.000001147 7 7 -0.000002981 0.000002187 0.000001693 8 7 0.000000560 -0.000001055 -0.000000566 9 7 0.000001239 0.000001231 0.000000096 10 6 -0.000002622 0.000002230 0.000001720 11 6 -0.000002530 0.000001238 0.000001219 12 6 -0.000001414 -0.000000300 0.000000269 13 6 -0.000000077 -0.000000017 0.000000008 14 6 0.000000522 -0.000001143 -0.000000619 15 6 0.000001868 -0.000000873 -0.000000886 16 6 0.000000426 -0.000001512 -0.000000755 17 6 0.000000206 -0.000002576 -0.000001112 18 6 0.000000472 -0.000001518 -0.000000750 19 6 0.000001395 0.000000650 0.000000250 20 6 0.000000633 -0.000000932 -0.000000545 21 6 0.000000199 -0.000001417 -0.000000728 22 6 0.000000208 -0.000000823 -0.000000425 23 6 0.000000859 0.000000244 -0.000000267 24 6 0.000001399 0.000000732 -0.000000276 25 6 0.000001129 0.000000205 -0.000000269 26 6 -0.000000027 0.000000400 0.000000177 27 6 0.000000496 0.000001494 0.000000472 28 6 0.000000531 0.000001846 0.000000617 29 6 0.000000076 0.000001187 0.000000473 30 6 -0.000000447 0.000000095 0.000000156 31 6 -0.000000453 -0.000000279 0.000000029 32 1 -0.000002805 0.000002945 0.000002010 33 1 -0.000002579 0.000000805 0.000001091 34 1 0.000000506 0.000000549 0.000000087 35 1 0.000000118 -0.000001750 -0.000000753 36 1 0.000000039 -0.000003268 -0.000001363 37 1 -0.000000260 -0.000002278 -0.000000861 38 1 0.000000059 -0.000001306 -0.000000518 39 1 0.000001861 0.000001546 0.000000144 40 1 0.000001534 0.000000570 -0.000000175 41 1 0.000000867 0.000002037 0.000000594 42 1 0.000000123 0.000001510 0.000000587 43 1 -0.000000813 -0.000000464 0.000000034 44 1 -0.000001847 -0.000000901 0.000000140 45 1 -0.000001479 -0.000000567 0.000000185 46 1 0.000002254 -0.000000194 -0.000000720 47 1 0.000002285 -0.000001630 -0.000001315 48 1 0.000001950 -0.000000615 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 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 0.000000317 RMS 0.000000054 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 107 206 DE= 5.46D-12 DEPred=-3.32D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.05740694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60194 0.39806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 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-0.00000 -0.00019 D98 -3.13388 0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 -0.00000 0.00000 -0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 0.00000 -0.00000 -0.01956 D106 3.10938 0.00000 -0.00000 0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000010 0.000004 NO Predicted change in Energy=-1.182102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947524 6.664939 2 9 0 -2.011505 10.803130 2.889728 3 9 0 2.350444 9.529458 -0.057384 4 8 0 1.107030 8.410686 4.442224 5 7 0 1.134160 11.170715 5.057493 6 7 0 2.182718 10.901449 5.860892 7 7 0 2.701712 12.555640 4.412687 8 7 0 -0.483064 7.355943 6.490671 9 7 0 3.712673 4.224935 12.039353 10 6 0 3.095476 11.756070 5.439289 11 6 0 1.462189 12.153007 4.199053 12 6 0 -0.086750 10.392949 5.137920 13 6 0 -0.044989 9.172813 4.182699 14 6 0 -1.330239 8.307954 4.366119 15 6 0 -1.303562 7.079366 3.446972 16 6 0 -1.463245 7.860847 5.798752 17 6 0 -2.194692 7.255988 8.035839 18 6 0 -0.875997 7.013161 7.769678 19 6 0 2.938069 4.698241 11.320490 20 6 0 0.107474 6.424446 8.696823 21 6 0 -0.142999 6.372000 10.074301 22 6 0 0.779592 5.803791 10.938403 23 6 0 1.975760 5.285736 10.427667 24 6 0 2.242403 5.340229 9.055331 25 6 0 1.310178 5.907526 8.199282 26 6 0 0.061084 9.664466 2.744107 27 6 0 1.175299 9.353170 1.965819 28 6 0 1.265847 9.842487 0.671816 29 6 0 0.286646 10.641003 0.103422 30 6 0 -0.829846 10.957602 0.870877 31 6 0 -0.920226 10.467494 2.162846 32 1 0 4.075902 11.808853 5.890919 33 1 0 0.774527 12.537145 3.457950 34 1 0 0.973779 7.975263 5.303791 35 1 0 -2.195495 8.928239 4.118762 36 1 0 -2.751205 7.051504 8.938401 37 1 0 -1.057095 6.792550 10.479351 38 1 0 0.584382 5.766321 12.004036 39 1 0 3.171397 4.937476 8.667878 40 1 0 1.505824 5.947225 7.134020 41 1 0 1.965616 8.736368 2.373624 42 1 0 0.400011 11.002628 -0.911417 43 1 0 -1.629123 11.578410 0.483673 44 1 0 -0.935026 11.038166 4.903696 45 1 0 -0.171296 10.052925 6.171593 46 1 0 -0.415631 6.478937 3.655571 47 1 0 -2.191427 6.465181 3.611205 48 1 0 -1.283100 7.385994 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455264 3.837908 5.507726 2.827906 0.000000 6 N 5.987571 5.140913 6.077539 3.061637 1.348120 7 N 7.641781 5.254057 5.409502 4.441231 2.188838 8 N 2.555509 5.214022 7.458550 2.799467 4.384278 9 N 9.343829 12.639403 13.278731 9.056835 10.180322 10 C 7.260363 5.787020 5.977147 4.017418 2.082106 11 C 6.584022 3.950070 5.078313 3.766993 1.345147 12 C 4.072462 2.987858 5.803164 2.416293 1.449831 13 C 4.022173 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882761 2.440620 3.840138 15 C 3.723289 3.831203 5.624521 2.928121 5.027465 16 C 1.734122 4.173732 7.184903 2.957838 4.272143 17 C 1.716959 6.252858 9.556527 5.014855 5.939435 18 C 2.539534 6.282289 8.832020 4.117940 5.355551 19 C 8.188717 11.525871 12.375055 8.027795 9.185430 20 C 3.984518 7.575309 9.555531 4.800613 6.068433 21 C 4.696665 8.645480 10.901277 6.118750 7.058835 22 C 6.071687 9.877488 11.715609 7.007386 7.969610 23 C 6.755368 10.156793 11.317503 6.807756 8.011244 24 C 6.293537 9.271121 10.030100 5.656637 7.155800 25 C 4.977569 7.949332 9.075962 4.519133 6.132126 26 C 5.240816 2.369259 3.620463 2.355752 2.961762 27 C 6.417432 3.621010 2.346358 2.650570 3.586588 28 C 7.575745 4.072224 1.343901 4.036242 4.584288 29 C 7.801847 3.615423 2.349607 4.946974 5.053880 30 C 6.868934 2.344342 3.607701 4.795080 4.629308 31 C 5.549071 1.353477 4.062833 3.679102 3.618564 32 H 8.065711 6.861133 6.599633 4.739246 3.123406 33 H 6.731925 3.330414 4.887461 4.255234 2.134246 34 H 4.165579 4.768276 5.749168 0.974498 3.208940 35 H 2.834422 2.249354 6.202196 3.358447 4.122684 36 H 2.452826 7.155997 10.634436 6.078566 6.864794 37 H 4.417729 8.637015 11.407225 6.614280 7.305235 38 H 6.771100 10.732133 12.757666 8.027878 8.818400 39 H 7.120637 9.729100 9.893961 5.846447 7.485885 40 H 4.918534 7.346116 8.078494 3.670618 5.633377 41 H 6.582501 4.511691 2.585901 2.263260 3.717596 42 H 8.834306 4.505986 2.589167 5.989950 6.016238 43 H 7.291826 2.556634 4.508647 5.761175 5.359271 44 H 4.094740 2.295673 6.138634 3.359554 2.079123 45 H 3.531281 3.836641 6.740427 2.705880 2.048143 46 H 4.207415 4.672469 5.544627 2.582436 5.136148 47 H 3.481095 4.401216 6.593704 3.918597 5.940819 48 H 4.619251 3.528229 4.881589 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480360 6.441868 0.000000 9 N 9.224423 11.339697 7.628584 0.000000 10 C 1.319565 1.359512 5.768229 10.032935 0.000000 11 C 2.201651 1.320671 5.661037 11.374942 2.088868 12 C 2.435518 3.602599 3.348195 10.005489 3.474980 13 C 3.281340 4.363575 2.969791 10.016413 4.256143 14 C 4.615347 5.856760 2.477449 10.048907 5.712105 15 C 5.708719 6.853058 3.164461 10.350817 6.722530 16 C 4.747860 6.427218 1.301705 8.885668 6.006989 17 C 6.097663 8.073929 2.308074 7.753217 7.414761 18 C 5.302639 7.401924 1.381215 6.860045 6.610484 19 C 8.298045 10.464814 6.488041 1.157927 9.188376 20 C 5.691459 7.916782 2.466481 5.385890 6.925742 21 C 6.608909 8.853455 3.731781 4.830893 7.807641 22 C 7.330484 9.584726 4.877068 3.508254 8.428119 23 C 7.241167 9.463536 5.082471 2.596093 8.246388 24 C 6.413671 8.592280 4.250736 3.508555 7.413940 25 C 5.582890 7.776380 2.869317 4.832105 6.708973 26 C 3.968098 4.256285 4.434198 11.372080 4.565779 27 C 4.310876 4.309630 5.216644 11.585040 4.639612 28 C 5.374808 4.839115 6.565110 12.913743 5.453268 29 C 6.067238 5.297938 7.223644 13.977484 6.132240 30 C 5.829146 5.250719 6.683883 13.809350 6.075860 31 C 4.846868 4.747692 5.348171 12.568958 5.340540 32 H 2.099626 2.152036 6.400959 9.769902 1.080737 33 H 3.229959 2.150793 6.133823 12.303090 3.150014 34 H 3.214726 4.975910 1.978543 8.181338 4.337564 35 H 5.108554 6.101400 3.321218 10.943641 6.142865 36 H 6.974004 8.972843 3.350900 7.706303 8.280121 37 H 6.979226 9.173127 4.068966 5.637104 8.202597 38 H 8.164706 10.402236 5.836397 3.487596 9.234640 39 H 6.665255 8.738632 4.893291 3.488200 7.544718 40 H 5.159784 7.246168 2.520725 5.647899 6.256339 41 H 4.110444 4.391636 4.985146 10.808865 4.448987 42 H 7.003745 6.004645 8.298737 14.987771 6.940077 43 H 6.625926 5.928598 7.431468 14.701773 6.849199 44 H 3.264237 3.971106 4.035037 10.905908 4.128824 45 H 2.521490 4.196607 2.733628 9.136810 3.756164 46 H 5.583321 6.871490 2.968414 9.613076 6.584652 47 H 6.623798 7.853590 3.464577 10.531419 7.699788 48 H 6.029627 6.830792 4.169459 11.308861 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827249 3.914047 2.551043 1.534591 0.000000 16 C 5.435057 2.956853 2.518796 1.506663 2.483360 17 C 7.216267 4.762550 4.810627 3.914174 4.677928 18 C 6.680905 4.355690 4.268617 3.669747 4.344304 19 C 10.414731 8.933276 8.936917 8.922542 9.254916 20 C 7.408212 5.334092 5.287162 4.936560 5.475480 21 C 8.397334 6.367029 6.524196 6.143354 6.765261 22 C 9.284251 7.446914 7.594062 7.342829 7.879603 23 C 9.285408 7.636689 7.628396 7.536962 7.918407 24 C 8.402745 6.804488 6.607830 6.599991 6.859458 25 C 7.418286 5.607350 5.350843 5.237079 5.548811 26 C 3.205120 2.506567 1.523982 2.531171 3.006496 27 C 3.592871 3.568772 2.536965 3.623760 3.675426 28 C 4.221191 4.698788 3.806975 4.768892 4.683823 29 C 4.521311 5.054416 4.348111 5.121330 5.137446 30 C 4.214163 4.367914 3.843128 4.414492 4.679892 31 C 3.558510 3.090518 2.553830 3.112256 3.643534 32 H 3.132467 4.460882 5.181551 6.618736 7.568326 33 H 1.081515 2.856864 3.537739 4.810495 5.840028 34 H 4.348855 2.645268 1.931026 2.509663 3.071920 35 H 4.876908 2.762402 2.165313 1.092981 2.159902 36 H 8.138762 5.719111 5.868582 4.950109 5.679105 37 H 8.632696 6.514241 6.807190 6.304178 7.042539 38 H 10.123145 8.306603 8.554157 8.274264 8.860686 39 H 8.657694 7.268997 6.957014 7.080252 7.202139 40 H 6.864959 5.126907 4.638936 4.612761 4.771657 41 H 3.906284 3.820707 2.739666 3.875078 3.819065 42 H 5.344950 6.099436 5.431046 6.173120 6.106529 43 H 4.867281 5.044427 4.688195 5.085135 5.397085 44 H 2.736061 1.091209 2.188959 2.810559 4.234378 45 H 3.312029 1.091442 2.178589 2.765467 4.188990 46 H 6.001387 4.198215 2.769875 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788086 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024269 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939364 3.765107 2.455004 2.421152 25 C 4.155705 3.758880 2.487237 3.722142 1.400446 26 C 3.861020 6.236323 5.758811 10.319630 6.777515 27 C 4.886750 7.252597 6.585457 10.596490 7.417823 28 C 6.136800 8.537807 7.935504 11.943779 8.799181 29 C 6.574814 8.974331 8.560635 12.968002 9.573819 30 C 5.854489 8.179330 7.946962 12.750341 9.092497 31 C 4.506584 6.813963 6.585662 11.490569 7.752114 32 H 6.802749 8.040498 7.144907 9.018631 7.253507 33 H 5.688123 7.593678 7.199279 11.311448 8.078109 34 H 2.489411 4.245074 3.229228 7.127270 3.829907 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079878 2.209929 6.601517 2.936597 37 H 4.818114 2.734895 2.724664 4.588570 2.160816 38 H 6.861877 5.068426 4.649419 2.673551 3.405616 39 H 6.185296 5.879616 4.636446 2.673580 3.405810 40 H 3.776276 4.027400 2.685768 4.597589 2.150692 41 H 4.924950 7.180555 6.337319 9.864003 6.984306 42 H 7.639953 10.041075 9.638747 13.993090 10.647235 43 H 6.488286 8.720001 8.631024 13.624705 9.850633 44 H 3.342978 5.069709 4.941458 9.816861 6.063088 45 H 2.571643 3.923315 3.505802 8.053070 4.429488 46 H 2.756881 4.791202 4.174112 8.553898 5.068613 47 H 2.695087 4.494750 4.395855 9.426924 5.581230 48 H 3.437677 5.711754 5.399175 10.229315 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038266 9.086668 9.048555 7.955421 6.740457 27 C 8.739152 9.657222 9.422720 8.216057 7.123673 28 C 10.121060 11.043111 10.790950 9.565946 8.494035 29 C 10.854834 11.875960 11.752533 10.585834 9.433789 30 C 10.305460 11.423971 11.461838 10.391289 9.153605 31 C 8.942499 10.082158 10.175688 9.154094 7.887115 32 H 8.053519 8.509025 8.218500 7.430903 6.914002 33 H 9.089937 10.064554 10.129307 9.234768 8.168170 34 H 5.155134 6.041676 5.872958 4.756771 3.573873 35 H 6.798201 8.069747 8.394610 7.545759 6.169692 36 H 2.924847 4.245388 5.261183 5.279986 4.283668 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326879 9.130284 8.762111 7.500372 6.509243 42 H 11.934135 12.945663 12.796119 11.610049 10.478230 43 H 11.013420 12.183986 12.307557 11.286140 10.016439 44 H 7.009677 8.170452 8.489840 7.732957 6.498099 45 H 5.364806 6.456145 6.741670 6.029212 4.846712 46 H 6.425407 7.411074 7.280369 6.125293 4.893898 47 H 6.780587 7.934243 8.075934 7.110758 5.798506 48 H 7.825686 8.926528 8.915941 7.805368 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533496 5.463541 6.245162 7.015516 7.070489 33 H 3.044808 3.539035 3.907061 3.884102 3.429565 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742965 4.022187 4.969727 5.021708 4.065965 36 H 7.287373 8.326584 9.605349 10.008491 9.167015 37 H 8.326597 9.166274 10.530238 11.147921 10.474830 38 H 10.060599 10.676164 12.062285 12.863739 12.365139 39 H 8.192041 8.270451 9.572213 10.686529 10.632266 40 H 5.930976 6.198388 7.549220 8.540916 8.353812 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746472 3.990464 4.917550 4.969190 4.034994 45 H 3.457247 4.471187 5.688340 6.113775 5.417538 46 H 3.347479 3.694258 4.800378 5.516679 5.290041 47 H 4.007628 4.731027 5.656761 5.990231 5.435544 48 H 2.667865 3.178204 3.938776 4.281114 3.911057 31 32 33 34 35 31 C 0.000000 32 H 6.376447 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966316 4.925201 0.000000 35 H 2.796646 7.125230 4.720371 3.515218 0.000000 36 H 7.805743 8.861653 8.518121 5.285757 5.201910 37 H 9.093306 8.518489 9.255013 5.684160 6.805454 38 H 11.009718 9.277559 10.904851 7.065715 8.938846 39 H 9.467731 7.466287 9.520678 5.037336 8.088521 40 H 7.143607 6.519914 7.581248 2.783118 5.628320 41 H 3.371841 5.124924 4.127998 3.185734 4.516323 42 H 3.388286 7.773927 4.646114 6.937071 6.028470 43 H 2.134547 7.863761 3.942465 6.556776 4.534100 44 H 2.799669 5.165072 2.694381 3.631114 2.580057 45 H 4.099124 4.604428 3.798656 2.526056 3.094578 46 H 4.288523 7.319744 6.177169 2.624134 3.062930 47 H 4.442094 8.545837 6.759372 3.894062 2.514813 48 H 3.111750 7.776599 5.647122 3.725550 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709134 2.464195 0.000000 39 H 6.294403 4.960129 4.302276 0.000000 40 H 4.753684 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866680 10.172208 7.450042 5.536433 42 H 11.070702 12.231006 13.937784 11.671741 9.566032 43 H 9.655795 11.097083 13.091934 11.581373 9.260953 44 H 5.955739 7.009143 8.973058 8.261367 6.070401 45 H 4.829046 5.474620 7.277597 6.600974 4.538256 46 H 5.804397 6.861035 8.438288 6.353431 4.009278 47 H 5.388520 6.968882 8.867533 7.527530 5.133046 48 H 6.710709 8.105466 9.918237 8.070882 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484781 5.966500 4.506688 0.000000 45 H 4.552394 7.169195 6.066696 1.778073 0.000000 46 H 3.522743 6.479693 6.126836 4.755434 4.377608 47 H 4.896008 6.910722 6.020195 4.915411 4.848548 48 H 3.518280 5.183669 4.622097 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926072636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000013 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 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1446 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000030 -0.000003018 -0.000001255 2 9 -0.000000994 -0.000001310 -0.000000248 3 9 0.000001030 0.000002891 0.000000904 4 8 0.000000374 0.000000844 0.000000242 5 7 -0.000001928 0.000000736 0.000000901 6 7 -0.000002155 0.000001427 0.000001072 7 7 -0.000002864 0.000002141 0.000001594 8 7 0.000000616 -0.000000832 -0.000000447 9 7 0.000001265 0.000001257 0.000000151 10 6 -0.000002639 0.000002235 0.000001775 11 6 -0.000002584 0.000001191 0.000001280 12 6 -0.000001392 -0.000000266 0.000000315 13 6 -0.000000037 0.000000015 -0.000000000 14 6 0.000000556 -0.000001114 -0.000000632 15 6 0.000001896 -0.000000881 -0.000000872 16 6 0.000000453 -0.000001524 -0.000000757 17 6 0.000000175 -0.000002696 -0.000001137 18 6 0.000000459 -0.000001492 -0.000000811 19 6 0.000001174 0.000000759 -0.000000001 20 6 0.000000619 -0.000000935 -0.000000532 21 6 0.000000217 -0.000001425 -0.000000708 22 6 0.000000440 -0.000000919 -0.000000482 23 6 0.000000907 0.000000227 -0.000000193 24 6 0.000001392 0.000000721 -0.000000052 25 6 0.000001139 0.000000168 -0.000000250 26 6 -0.000000040 0.000000408 0.000000202 27 6 0.000000502 0.000001490 0.000000450 28 6 0.000000527 0.000001844 0.000000626 29 6 0.000000071 0.000001183 0.000000476 30 6 -0.000000437 0.000000101 0.000000146 31 6 -0.000000444 -0.000000279 0.000000039 32 1 -0.000002793 0.000002948 0.000001999 33 1 -0.000002583 0.000000800 0.000001055 34 1 0.000000507 0.000000574 0.000000088 35 1 0.000000102 -0.000001732 -0.000000758 36 1 0.000000029 -0.000003317 -0.000001380 37 1 -0.000000285 -0.000002267 -0.000000867 38 1 0.000000057 -0.000001288 -0.000000555 39 1 0.000001824 0.000001572 0.000000145 40 1 0.000001518 0.000000567 -0.000000202 41 1 0.000000865 0.000002029 0.000000589 42 1 0.000000121 0.000001507 0.000000588 43 1 -0.000000803 -0.000000458 0.000000036 44 1 -0.000001846 -0.000000886 0.000000113 45 1 -0.000001488 -0.000000569 0.000000171 46 1 0.000002239 -0.000000190 -0.000000723 47 1 0.000002261 -0.000001638 -0.000001311 48 1 0.000001947 -0.000000600 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 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 0.000000155 RMS 0.000000032 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= -6.09D-11 DEPred=-1.18D-11 R= 5.15D+00 Trust test= 5.15D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.89275369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57444 0.42556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86865 0.00000 -0.00000 0.00000 -0.00000 1.86865 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90236 0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13705 0.00000 -0.00000 0.00000 -0.00000 2.13705 A41 2.15803 -0.00000 0.00000 -0.00000 0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 -0.00000 0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 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2.06797 A73 2.07377 -0.00000 -0.00000 0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 -0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23695 0.00000 -0.00000 0.00000 -0.00000 1.23695 D6 -0.88286 -0.00000 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0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.361867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947516 6.664937 2 9 0 -2.011505 10.803131 2.889728 3 9 0 2.350443 9.529459 -0.057385 4 8 0 1.107029 8.410685 4.442223 5 7 0 1.134162 11.170713 5.057495 6 7 0 2.182718 10.901445 5.860895 7 7 0 2.701717 12.555635 4.412690 8 7 0 -0.483064 7.355945 6.490671 9 7 0 3.712675 4.224942 12.039355 10 6 0 3.095478 11.756065 5.439293 11 6 0 1.462194 12.153004 4.199054 12 6 0 -0.086750 10.392949 5.137920 13 6 0 -0.044990 9.172813 4.182699 14 6 0 -1.330240 8.307955 4.366118 15 6 0 -1.303565 7.079368 3.446971 16 6 0 -1.463246 7.860846 5.798751 17 6 0 -2.194694 7.255981 8.035837 18 6 0 -0.875998 7.013159 7.769677 19 6 0 2.938071 4.698247 11.320491 20 6 0 0.107474 6.424446 8.696823 21 6 0 -0.142998 6.372002 10.074300 22 6 0 0.779593 5.803795 10.938403 23 6 0 1.975761 5.285740 10.427668 24 6 0 2.242404 5.340231 9.055332 25 6 0 1.310178 5.907527 8.199282 26 6 0 0.061084 9.664466 2.744107 27 6 0 1.175298 9.353171 1.965818 28 6 0 1.265846 9.842487 0.671816 29 6 0 0.286645 10.641004 0.103422 30 6 0 -0.829846 10.957603 0.870878 31 6 0 -0.920227 10.467495 2.162846 32 1 0 4.075903 11.808846 5.890925 33 1 0 0.774532 12.537143 3.457951 34 1 0 0.973779 7.975263 5.303791 35 1 0 -2.195496 8.928241 4.118763 36 1 0 -2.751207 7.051493 8.938397 37 1 0 -1.057094 6.792552 10.479350 38 1 0 0.584383 5.766327 12.004036 39 1 0 3.171398 4.937478 8.667878 40 1 0 1.505823 5.947224 7.134019 41 1 0 1.965615 8.736368 2.373623 42 1 0 0.400010 11.002628 -0.911417 43 1 0 -1.629124 11.578411 0.483673 44 1 0 -0.935024 11.038167 4.903695 45 1 0 -0.171298 10.052925 6.171593 46 1 0 -0.415634 6.478938 3.655569 47 1 0 -2.191429 6.465183 3.611203 48 1 0 -1.283103 7.385997 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828267 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455269 3.837910 5.507727 2.827905 0.000000 6 N 5.987574 5.140915 6.077542 3.061637 1.348119 7 N 7.641786 5.254060 5.409502 4.441229 2.188838 8 N 2.555509 5.214021 7.458550 2.799466 4.384275 9 N 9.343829 12.639402 13.278730 9.056834 10.180316 10 C 7.260366 5.787023 5.977150 4.017417 2.082106 11 C 6.584028 3.950073 5.078312 3.766991 1.345147 12 C 4.072467 2.987858 5.803164 2.416293 1.449831 13 C 4.022175 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723285 3.831202 5.624520 2.928122 5.027465 16 C 1.734122 4.173733 7.184902 2.957838 4.272143 17 C 1.716959 6.252860 9.556527 5.014856 5.939438 18 C 2.539534 6.282289 8.832020 4.117939 5.355551 19 C 8.188717 11.525870 12.375055 8.027794 9.185424 20 C 3.984518 7.575309 9.555531 4.800612 6.068430 21 C 4.696665 8.645478 10.901276 6.118749 7.058831 22 C 6.071687 9.877487 11.715608 7.007385 7.969605 23 C 6.755367 10.156792 11.317503 6.807755 8.011239 24 C 6.293537 9.271121 10.030100 5.656636 7.155796 25 C 4.977569 7.949332 9.075962 4.519133 6.132123 26 C 5.240817 2.369259 3.620463 2.355752 2.961763 27 C 6.417433 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036242 4.584289 29 C 7.801848 3.615423 2.349607 4.946974 5.053881 30 C 6.868936 2.344342 3.607701 4.795080 4.629310 31 C 5.549073 1.353477 4.062833 3.679102 3.618566 32 H 8.065714 6.861136 6.599637 4.739245 3.123406 33 H 6.731932 3.330418 4.887458 4.255232 2.134246 34 H 4.165580 4.768276 5.749168 0.974498 3.208938 35 H 2.834422 2.249354 6.202196 3.358447 4.122684 36 H 2.452826 7.156000 10.634437 6.078567 6.864799 37 H 4.417729 8.637013 11.407223 6.614279 7.305231 38 H 6.771101 10.732131 12.757664 8.027877 8.818394 39 H 7.120637 9.729100 9.893961 5.846447 7.485881 40 H 4.918534 7.346117 8.078495 3.670619 5.633375 41 H 6.582502 4.511691 2.585901 2.263260 3.717596 42 H 8.834307 4.505986 2.589167 5.989950 6.016240 43 H 7.291828 2.556634 4.508647 5.761175 5.359273 44 H 4.094748 2.295673 6.138632 3.359554 2.079123 45 H 3.531285 3.836640 6.740427 2.705881 2.048143 46 H 4.207412 4.672469 5.544626 2.582436 5.136148 47 H 3.481090 4.401214 6.593703 3.918597 5.940819 48 H 4.619248 3.528227 4.881589 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480355 6.441864 0.000000 9 N 9.224415 11.339687 7.628584 0.000000 10 C 1.319565 1.359512 5.768224 10.032924 0.000000 11 C 2.201651 1.320671 5.661034 11.374935 2.088868 12 C 2.435518 3.602599 3.348193 10.005486 3.474979 13 C 3.281340 4.363575 2.969790 10.016412 4.256143 14 C 4.615346 5.856760 2.477449 10.048907 5.712104 15 C 5.708719 6.853058 3.164463 10.350820 6.722530 16 C 4.747858 6.427218 1.301705 8.885668 6.006988 17 C 6.097665 8.073931 2.308074 7.753216 7.414763 18 C 5.302637 7.401922 1.381215 6.860045 6.610481 19 C 8.298037 10.464804 6.488041 1.157927 9.188365 20 C 5.691454 7.916778 2.466481 5.385890 6.925736 21 C 6.608903 8.853449 3.731780 4.830893 7.807634 22 C 7.330476 9.584719 4.877067 3.508254 8.428110 23 C 7.241160 9.463527 5.082471 2.596093 8.246378 24 C 6.413664 8.592272 4.250736 3.508555 7.413932 25 C 5.582885 7.776375 2.869317 4.832105 6.708966 26 C 3.968100 4.256286 4.434198 11.372079 4.565781 27 C 4.310878 4.309631 5.216643 11.585040 4.639613 28 C 5.374811 4.839116 6.565109 12.913742 5.453271 29 C 6.067242 5.297941 7.223643 13.977483 6.132244 30 C 5.829148 5.250722 6.683882 13.809349 6.075864 31 C 4.846870 4.747695 5.348171 12.568957 5.340543 32 H 2.099626 2.152036 6.400953 9.769889 1.080737 33 H 3.229959 2.150793 6.133821 12.303083 3.150014 34 H 3.214723 4.975906 1.978542 8.181337 4.337560 35 H 5.108554 6.101400 3.321218 10.943641 6.142865 36 H 6.974006 8.972847 3.350900 7.706303 8.280123 37 H 6.979220 9.173121 4.068965 5.637104 8.202590 38 H 8.164698 10.402228 5.836396 3.487596 9.234631 39 H 6.665249 8.738624 4.893291 3.488200 7.544710 40 H 5.159781 7.246164 2.520726 5.647899 6.256335 41 H 4.110446 4.391634 4.985146 10.808864 4.448988 42 H 7.003749 6.004649 8.298737 14.987771 6.940081 43 H 6.625929 5.928602 7.431467 14.701772 6.849203 44 H 3.264237 3.971106 4.035037 10.905906 4.128824 45 H 2.521490 4.196607 2.733626 9.136808 3.756164 46 H 5.583321 6.871489 2.968416 9.613080 6.584652 47 H 6.623798 7.853590 3.464579 10.531423 7.699787 48 H 6.029628 6.830792 4.169460 11.308865 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827249 3.914047 2.551043 1.534591 0.000000 16 C 5.435057 2.956854 2.518796 1.506663 2.483360 17 C 7.216270 4.762554 4.810628 3.914174 4.677926 18 C 6.680905 4.355690 4.268617 3.669747 4.344305 19 C 10.414724 8.933273 8.936916 8.922542 9.254919 20 C 7.408209 5.334092 5.287162 4.936560 5.475482 21 C 8.397329 6.367027 6.524195 6.143354 6.765262 22 C 9.284245 7.446911 7.594060 7.342828 7.879605 23 C 9.285402 7.636686 7.628395 7.536963 7.918410 24 C 8.402739 6.804487 6.607829 6.599991 6.859461 25 C 7.418282 5.607349 5.350843 5.237080 5.548813 26 C 3.205121 2.506567 1.523982 2.531171 3.006496 27 C 3.592870 3.568772 2.536965 3.623760 3.675426 28 C 4.221191 4.698788 3.806975 4.768891 4.683822 29 C 4.521312 5.054416 4.348111 5.121330 5.137445 30 C 4.214165 4.367914 3.843128 4.414492 4.679891 31 C 3.558512 3.090518 2.553830 3.112256 3.643533 32 H 3.132467 4.460882 5.181551 6.618735 7.568325 33 H 1.081515 2.856864 3.537739 4.810496 5.840027 34 H 4.348851 2.645268 1.931026 2.509664 3.071921 35 H 4.876909 2.762401 2.165313 1.092981 2.159902 36 H 8.138767 5.719116 5.868584 4.950109 5.679103 37 H 8.632692 6.514238 6.807188 6.304177 7.042540 38 H 10.123139 8.306600 8.554155 8.274264 8.860688 39 H 8.657689 7.268996 6.957014 7.080253 7.202142 40 H 6.864956 5.126907 4.638937 4.612762 4.771660 41 H 3.906282 3.820707 2.739666 3.875078 3.819065 42 H 5.344952 6.099436 5.431046 6.173120 6.106528 43 H 4.867284 5.044427 4.688195 5.085135 5.397084 44 H 2.736061 1.091209 2.188959 2.810559 4.234378 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001386 4.198216 2.769875 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765107 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722142 1.400446 26 C 3.861020 6.236324 5.758811 10.319629 6.777515 27 C 4.886750 7.252598 6.585457 10.596489 7.417823 28 C 6.136800 8.537808 7.935504 11.943778 8.799180 29 C 6.574814 8.974332 8.560635 12.968001 9.573819 30 C 5.854489 8.179331 7.946962 12.750340 9.092497 31 C 4.506584 6.813964 6.585662 11.490568 7.752114 32 H 6.802748 8.040499 7.144904 9.018618 7.253500 33 H 5.688124 7.593683 7.199280 11.311442 8.078107 34 H 2.489411 4.245075 3.229228 7.127269 3.829906 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079878 2.209929 6.601517 2.936597 37 H 4.818113 2.734896 2.724663 4.588570 2.160816 38 H 6.861877 5.068426 4.649419 2.673551 3.405616 39 H 6.185296 5.879615 4.636446 2.673580 3.405810 40 H 3.776276 4.027400 2.685768 4.597589 2.150692 41 H 4.924950 7.180555 6.337319 9.864002 6.984306 42 H 7.639953 10.041076 9.638747 13.993089 10.647234 43 H 6.488287 8.720003 8.631024 13.624704 9.850632 44 H 3.342980 5.069715 4.941460 9.816860 6.063089 45 H 2.571644 3.923319 3.505803 8.053068 4.429488 46 H 2.756881 4.791200 4.174112 8.553902 5.068615 47 H 2.695087 4.494748 4.395855 9.426928 5.581232 48 H 3.437677 5.711753 5.399175 10.229317 6.520998 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038265 9.086667 9.048555 7.955421 6.740457 27 C 8.739151 9.657221 9.422719 8.216057 7.123673 28 C 10.121059 11.043110 10.790949 9.565946 8.494035 29 C 10.854833 11.875959 11.752533 10.585834 9.433789 30 C 10.305459 11.423970 11.461837 10.391289 9.153605 31 C 8.942497 10.082156 10.175687 9.154093 7.887115 32 H 8.053511 8.509015 8.218488 7.430893 6.913994 33 H 9.089934 10.064550 10.129302 9.234764 8.168167 34 H 5.155133 6.041674 5.872957 4.756770 3.573873 35 H 6.798200 8.069746 8.394610 7.545759 6.169692 36 H 2.924848 4.245388 5.261182 5.279985 4.283667 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130284 8.762110 7.500372 6.509243 42 H 11.934133 12.945662 12.796119 11.610049 10.478230 43 H 11.013419 12.183984 12.307556 11.286139 10.016439 44 H 7.009677 8.170451 8.489840 7.732957 6.498100 45 H 5.364804 6.456143 6.741669 6.029212 4.846713 46 H 6.425409 7.411077 7.280372 6.125297 4.893901 47 H 6.780589 7.934246 8.075937 7.110762 5.798509 48 H 7.825687 8.926530 8.915943 7.805371 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533498 5.463544 6.245165 7.015520 7.070493 33 H 3.044808 3.539033 3.907059 3.884102 3.429567 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065965 36 H 7.287375 8.326585 9.605349 10.008493 9.167017 37 H 8.326595 9.166273 10.530237 11.147919 10.474828 38 H 10.060597 10.676162 12.062284 12.863737 12.365137 39 H 8.192041 8.270451 9.572213 10.686530 10.632266 40 H 5.930977 6.198388 7.549221 8.540917 8.353813 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746471 3.990463 4.917548 4.969189 4.034993 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347479 3.694257 4.800377 5.516678 5.290040 47 H 4.007628 4.731027 5.656760 5.990230 5.435543 48 H 2.667864 3.178204 3.938775 4.281113 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376450 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966313 4.925198 0.000000 35 H 2.796646 7.125230 4.720373 3.515218 0.000000 36 H 7.805745 8.861655 8.518127 5.285757 5.201910 37 H 9.093304 8.518481 9.255011 5.684159 6.805453 38 H 11.009716 9.277547 10.904847 7.065714 8.938845 39 H 9.467731 7.466277 9.520673 5.037336 8.088522 40 H 7.143608 6.519908 7.581246 2.783119 5.628321 41 H 3.371841 5.124925 4.127995 3.185734 4.516323 42 H 3.388286 7.773933 4.646114 6.937071 6.028470 43 H 2.134547 7.863765 3.942469 6.556776 4.534100 44 H 2.799667 5.165072 2.694381 3.631114 2.580058 45 H 4.099123 4.604428 3.798656 2.526056 3.094576 46 H 4.288522 7.319743 6.177168 2.624137 3.062930 47 H 4.442093 8.545837 6.759372 3.894064 2.514813 48 H 3.111749 7.776599 5.647121 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709135 2.464195 0.000000 39 H 6.294401 4.960129 4.302276 0.000000 40 H 4.753682 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866679 10.172207 7.450042 5.536434 42 H 11.070704 12.231004 13.937782 11.671741 9.566032 43 H 9.655797 11.097081 13.091932 11.581373 9.260954 44 H 5.955746 7.009143 8.973057 8.261367 6.070402 45 H 4.829051 5.474618 7.277594 6.600974 4.538257 46 H 5.804395 6.861036 8.438291 6.353436 4.009281 47 H 5.388516 6.968883 8.867535 7.527534 5.133049 48 H 6.710707 8.105467 9.918238 8.070886 5.680714 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484780 5.966498 4.506687 0.000000 45 H 4.552394 7.169195 6.066695 1.778074 0.000000 46 H 3.522743 6.479692 6.126835 4.755435 4.377609 47 H 4.896008 6.910720 6.020193 4.915412 4.848548 48 H 3.518281 5.183667 4.622095 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926010550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2259 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3236 491. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 -0.000000002 -0.000002942 -0.000001230 2 9 -0.000000993 -0.000001318 -0.000000260 3 9 0.000001036 0.000002897 0.000000907 4 8 0.000000405 0.000000862 0.000000229 5 7 -0.000001917 0.000000684 0.000000971 6 7 -0.000002208 0.000001441 0.000000980 7 7 -0.000002794 0.000002220 0.000001665 8 7 0.000000580 -0.000000933 -0.000000422 9 7 0.000001268 0.000001237 0.000000154 10 6 -0.000002631 0.000002233 0.000001756 11 6 -0.000002642 0.000001090 0.000001286 12 6 -0.000001345 -0.000000206 0.000000305 13 6 -0.000000055 0.000000019 0.000000004 14 6 0.000000539 -0.000001121 -0.000000663 15 6 0.000001872 -0.000000872 -0.000000875 16 6 0.000000484 -0.000001557 -0.000000731 17 6 0.000000210 -0.000002660 -0.000001125 18 6 0.000000489 -0.000001483 -0.000000859 19 6 0.000001171 0.000000767 0.000000002 20 6 0.000000612 -0.000000924 -0.000000551 21 6 0.000000213 -0.000001431 -0.000000706 22 6 0.000000399 -0.000000906 -0.000000470 23 6 0.000000930 0.000000212 -0.000000197 24 6 0.000001386 0.000000721 -0.000000075 25 6 0.000001145 0.000000183 -0.000000249 26 6 -0.000000029 0.000000398 0.000000186 27 6 0.000000500 0.000001489 0.000000465 28 6 0.000000526 0.000001846 0.000000621 29 6 0.000000075 0.000001183 0.000000470 30 6 -0.000000437 0.000000097 0.000000154 31 6 -0.000000462 -0.000000274 0.000000038 32 1 -0.000002793 0.000002953 0.000001997 33 1 -0.000002599 0.000000827 0.000001028 34 1 0.000000497 0.000000557 0.000000092 35 1 0.000000104 -0.000001732 -0.000000760 36 1 0.000000025 -0.000003297 -0.000001375 37 1 -0.000000281 -0.000002270 -0.000000861 38 1 0.000000052 -0.000001293 -0.000000549 39 1 0.000001828 0.000001568 0.000000141 40 1 0.000001527 0.000000568 -0.000000192 41 1 0.000000866 0.000002031 0.000000593 42 1 0.000000122 0.000001508 0.000000588 43 1 -0.000000808 -0.000000460 0.000000037 44 1 -0.000001857 -0.000000904 0.000000130 45 1 -0.000001487 -0.000000576 0.000000172 46 1 0.000002257 -0.000000193 -0.000000716 47 1 0.000002272 -0.000001634 -0.000001312 48 1 0.000001948 -0.000000605 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 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 0.000000179 RMS 0.000000022 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= 5.59D-11 DEPred=-3.36D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.09215600D-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= 1.14949584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 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D102 0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000011 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.707967D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947512 6.664936 2 9 0 -2.011506 10.803131 2.889728 3 9 0 2.350442 9.529459 -0.057385 4 8 0 1.107029 8.410686 4.442223 5 7 0 1.134162 11.170713 5.057495 6 7 0 2.182718 10.901445 5.860896 7 7 0 2.701719 12.555634 4.412691 8 7 0 -0.483063 7.355946 6.490672 9 7 0 3.712675 4.224942 12.039356 10 6 0 3.095478 11.756064 5.439294 11 6 0 1.462195 12.153003 4.199054 12 6 0 -0.086750 10.392950 5.137920 13 6 0 -0.044990 9.172814 4.182699 14 6 0 -1.330240 8.307955 4.366119 15 6 0 -1.303565 7.079369 3.446971 16 6 0 -1.463246 7.860846 5.798751 17 6 0 -2.194694 7.255977 8.035836 18 6 0 -0.875998 7.013158 7.769677 19 6 0 2.938071 4.698248 11.320492 20 6 0 0.107474 6.424446 8.696823 21 6 0 -0.142998 6.372003 10.074300 22 6 0 0.779594 5.803797 10.938403 23 6 0 1.975761 5.285740 10.427668 24 6 0 2.242404 5.340230 9.055332 25 6 0 1.310178 5.907526 8.199282 26 6 0 0.061083 9.664467 2.744107 27 6 0 1.175298 9.353172 1.965819 28 6 0 1.265846 9.842487 0.671815 29 6 0 0.286645 10.641004 0.103421 30 6 0 -0.829847 10.957603 0.870877 31 6 0 -0.920227 10.467495 2.162846 32 1 0 4.075904 11.808845 5.890926 33 1 0 0.774535 12.537142 3.457950 34 1 0 0.973779 7.975265 5.303791 35 1 0 -2.195496 8.928241 4.118764 36 1 0 -2.751208 7.051487 8.938395 37 1 0 -1.057093 6.792555 10.479350 38 1 0 0.584384 5.766329 12.004036 39 1 0 3.171397 4.937476 8.667879 40 1 0 1.505823 5.947222 7.134019 41 1 0 1.965615 8.736369 2.373623 42 1 0 0.400009 11.002628 -0.911417 43 1 0 -1.629125 11.578410 0.483673 44 1 0 -0.935024 11.038169 4.903694 45 1 0 -0.171299 10.052926 6.171593 46 1 0 -0.415634 6.478939 3.655568 47 1 0 -2.191430 6.465184 3.611203 48 1 0 -1.283103 7.385998 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828268 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455272 3.837911 5.507726 2.827904 0.000000 6 N 5.987576 5.140916 6.077543 3.061636 1.348119 7 N 7.641789 5.254062 5.409501 4.441227 2.188838 8 N 2.555509 5.214021 7.458550 2.799466 4.384274 9 N 9.343829 12.639402 13.278732 9.056835 10.180316 10 C 7.260369 5.787024 5.977150 4.017416 2.082106 11 C 6.584031 3.950074 5.078311 3.766990 1.345147 12 C 4.072470 2.987858 5.803164 2.416293 1.449831 13 C 4.022176 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723284 3.831201 5.624520 2.928122 5.027464 16 C 1.734123 4.173733 7.184903 2.957838 4.272143 17 C 1.716959 6.252861 9.556527 5.014856 5.939440 18 C 2.539534 6.282290 8.832020 4.117939 5.355551 19 C 8.188717 11.525870 12.375055 8.027795 9.185424 20 C 3.984517 7.575309 9.555531 4.800612 6.068430 21 C 4.696665 8.645478 10.901276 6.118749 7.058830 22 C 6.071686 9.877487 11.715608 7.007384 7.969604 23 C 6.755367 10.156793 11.317503 6.807755 8.011239 24 C 6.293537 9.271122 10.030101 5.656637 7.155796 25 C 4.977569 7.949333 9.075963 4.519134 6.132124 26 C 5.240818 2.369259 3.620463 2.355752 2.961763 27 C 6.417434 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036242 4.584289 29 C 7.801849 3.615423 2.349607 4.946974 5.053882 30 C 6.868936 2.344342 3.607701 4.795080 4.629311 31 C 5.549075 1.353477 4.062833 3.679102 3.618567 32 H 8.065716 6.861137 6.599638 4.739244 3.123406 33 H 6.731936 3.330420 4.887456 4.255231 2.134246 34 H 4.165580 4.768276 5.749168 0.974498 3.208937 35 H 2.834422 2.249354 6.202197 3.358447 4.122684 36 H 2.452826 7.156002 10.634437 6.078567 6.864802 37 H 4.417729 8.637012 11.407223 6.614278 7.305229 38 H 6.771101 10.732131 12.757664 8.027876 8.818393 39 H 7.120637 9.729101 9.893963 5.846449 7.485882 40 H 4.918533 7.346118 8.078496 3.670621 5.633377 41 H 6.582502 4.511691 2.585901 2.263260 3.717595 42 H 8.834307 4.505986 2.589167 5.989950 6.016241 43 H 7.291829 2.556634 4.508647 5.761175 5.359275 44 H 4.094752 2.295673 6.138631 3.359553 2.079123 45 H 3.531288 3.836639 6.740427 2.705881 2.048143 46 H 4.207410 4.672468 5.544626 2.582437 5.136148 47 H 3.481087 4.401213 6.593703 3.918597 5.940818 48 H 4.619247 3.528226 4.881589 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480354 6.441863 0.000000 9 N 9.224414 11.339686 7.628584 0.000000 10 C 1.319565 1.359512 5.768222 10.032922 0.000000 11 C 2.201651 1.320671 5.661033 11.374934 2.088868 12 C 2.435518 3.602599 3.348193 10.005487 3.474979 13 C 3.281340 4.363574 2.969790 10.016413 4.256143 14 C 4.615346 5.856760 2.477449 10.048908 5.712104 15 C 5.708719 6.853057 3.164464 10.350821 6.722530 16 C 4.747858 6.427218 1.301705 8.885668 6.006987 17 C 6.097666 8.073934 2.308074 7.753216 7.414764 18 C 5.302637 7.401922 1.381215 6.860045 6.610480 19 C 8.298036 10.464803 6.488041 1.157927 9.188364 20 C 5.691453 7.916777 2.466481 5.385890 6.925735 21 C 6.608901 8.853447 3.731780 4.830893 7.807632 22 C 7.330474 9.584717 4.877067 3.508254 8.428108 23 C 7.241159 9.463526 5.082471 2.596093 8.246377 24 C 6.413665 8.592272 4.250736 3.508555 7.413932 25 C 5.582885 7.776375 2.869318 4.832105 6.708966 26 C 3.968100 4.256286 4.434198 11.372079 4.565781 27 C 4.310878 4.309630 5.216643 11.585041 4.639613 28 C 5.374812 4.839116 6.565109 12.913743 5.453272 29 C 6.067243 5.297943 7.223643 13.977484 6.132246 30 C 5.829150 5.250724 6.683882 13.809349 6.075866 31 C 4.846870 4.747696 5.348171 12.568957 5.340544 32 H 2.099626 2.152036 6.400951 9.769887 1.080737 33 H 3.229959 2.150793 6.133820 12.303083 3.150014 34 H 3.214721 4.975904 1.978542 8.181338 4.337558 35 H 5.108553 6.101401 3.321218 10.943641 6.142865 36 H 6.974009 8.972850 3.350899 7.706302 8.280126 37 H 6.979217 9.173119 4.068965 5.637104 8.202587 38 H 8.164696 10.402226 5.836396 3.487596 9.234628 39 H 6.665250 8.738624 4.893292 3.488201 7.544710 40 H 5.159782 7.246165 2.520727 5.647899 6.256335 41 H 4.110445 4.391632 4.985146 10.808865 4.448987 42 H 7.003750 6.004650 8.298737 14.987771 6.940083 43 H 6.625930 5.928605 7.431467 14.701773 6.849205 44 H 3.264237 3.971106 4.035038 10.905908 4.128824 45 H 2.521490 4.196608 2.733626 9.136810 3.756164 46 H 5.583320 6.871488 2.968417 9.613081 6.584651 47 H 6.623798 7.853589 3.464580 10.531424 7.699787 48 H 6.029628 6.830791 4.169461 11.308866 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339671 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827248 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956855 2.518796 1.506663 2.483360 17 C 7.216273 4.762557 4.810629 3.914174 4.677925 18 C 6.680905 4.355692 4.268617 3.669747 4.344305 19 C 10.414723 8.933274 8.936917 8.922543 9.254920 20 C 7.408209 5.334092 5.287162 4.936560 5.475482 21 C 8.397328 6.367027 6.524194 6.143353 6.765263 22 C 9.284244 7.446911 7.594060 7.342828 7.879606 23 C 9.285402 7.636687 7.628395 7.536963 7.918410 24 C 8.402739 6.804488 6.607830 6.599992 6.859462 25 C 7.418283 5.607351 5.350843 5.237080 5.548814 26 C 3.205120 2.506567 1.523982 2.531170 3.006495 27 C 3.592869 3.568772 2.536965 3.623760 3.675426 28 C 4.221190 4.698788 3.806975 4.768891 4.683821 29 C 4.521313 5.054416 4.348111 5.121329 5.137444 30 C 4.214167 4.367914 3.843128 4.414492 4.679889 31 C 3.558513 3.090519 2.553830 3.112255 3.643532 32 H 3.132467 4.460882 5.181551 6.618735 7.568325 33 H 1.081515 2.856863 3.537738 4.810496 5.840027 34 H 4.348850 2.645267 1.931026 2.509664 3.071922 35 H 4.876909 2.762401 2.165313 1.092981 2.159902 36 H 8.138770 5.719119 5.868585 4.950109 5.679101 37 H 8.632690 6.514238 6.807187 6.304177 7.042540 38 H 10.123137 8.306600 8.554155 8.274263 8.860688 39 H 8.657690 7.268998 6.957016 7.080254 7.202143 40 H 6.864957 5.126909 4.638939 4.612763 4.771660 41 H 3.906280 3.820707 2.739666 3.875079 3.819066 42 H 5.344953 6.099436 5.431046 6.173120 6.106527 43 H 4.867286 5.044427 4.688195 5.085135 5.397082 44 H 2.736061 1.091209 2.188959 2.810560 4.234378 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001385 4.198216 2.769875 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401046 22 C 5.973089 4.402285 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765106 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722142 1.400446 26 C 3.861020 6.236324 5.758811 10.319630 6.777515 27 C 4.886750 7.252598 6.585457 10.596490 7.417823 28 C 6.136800 8.537808 7.935504 11.943779 8.799180 29 C 6.574814 8.974332 8.560635 12.968002 9.573819 30 C 5.854489 8.179332 7.946962 12.750340 9.092497 31 C 4.506584 6.813965 6.585662 11.490568 7.752114 32 H 6.802747 8.040500 7.144903 9.018616 7.253498 33 H 5.688125 7.593685 7.199281 11.311442 8.078107 34 H 2.489411 4.245075 3.229228 7.127269 3.829907 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818112 2.734897 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185297 5.879614 4.636446 2.673580 3.405810 40 H 3.776276 4.027399 2.685768 4.597589 2.150692 41 H 4.924950 7.180556 6.337319 9.864003 6.984306 42 H 7.639953 10.041076 9.638747 13.993090 10.647235 43 H 6.488287 8.720003 8.631024 13.624704 9.850632 44 H 3.342982 5.069719 4.941462 9.816861 6.063091 45 H 2.571644 3.923322 3.505804 8.053069 4.429489 46 H 2.756881 4.791199 4.174112 8.553903 5.068615 47 H 2.695087 4.494746 4.395855 9.426929 5.581232 48 H 3.437677 5.711752 5.399175 10.229318 6.520998 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038264 9.086667 9.048555 7.955422 6.740458 27 C 8.739150 9.657221 9.422719 8.216058 7.123674 28 C 10.121058 11.043110 10.790949 9.565946 8.494036 29 C 10.854832 11.875959 11.752533 10.585834 9.433790 30 C 10.305459 11.423970 11.461838 10.391290 9.153606 31 C 8.942497 10.082156 10.175688 9.154094 7.887115 32 H 8.053508 8.509012 8.218486 7.430892 6.913994 33 H 9.089934 10.064549 10.129301 9.234764 8.168167 34 H 5.155133 6.041674 5.872957 4.756771 3.573874 35 H 6.798200 8.069745 8.394610 7.545759 6.169692 36 H 2.924848 4.245388 5.261182 5.279984 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130284 8.762111 7.500373 6.509244 42 H 11.934133 12.945662 12.796119 11.610050 10.478231 43 H 11.013418 12.183984 12.307556 11.286140 10.016439 44 H 7.009677 8.170452 8.489841 7.732958 6.498102 45 H 5.364804 6.456143 6.741670 6.029214 4.846715 46 H 6.425410 7.411077 7.280373 6.125298 4.893902 47 H 6.780589 7.934247 8.075938 7.110763 5.798510 48 H 7.825687 8.926531 8.915944 7.805371 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533499 5.463544 6.245166 7.015522 7.070495 33 H 3.044807 3.539031 3.907057 3.884101 3.429567 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065965 36 H 7.287376 8.326586 9.605350 10.008493 9.167018 37 H 8.326594 9.166272 10.530236 11.147918 10.474828 38 H 10.060597 10.676162 12.062284 12.863737 12.365137 39 H 8.192042 8.270453 9.572214 10.686531 10.632267 40 H 5.930979 6.198390 7.549222 8.540918 8.353814 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990462 4.917547 4.969188 4.034992 45 H 3.457247 4.471187 5.688341 6.113775 5.417537 46 H 3.347478 3.694257 4.800377 5.516677 5.290039 47 H 4.007628 4.731027 5.656759 5.990229 5.435542 48 H 2.667864 3.178204 3.938774 4.281111 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376451 0.000000 33 H 2.972028 4.165193 0.000000 34 H 4.434412 4.966311 4.925196 0.000000 35 H 2.796646 7.125230 4.720374 3.515218 0.000000 36 H 7.805746 8.861657 8.518131 5.285758 5.201910 37 H 9.093303 8.518477 9.255010 5.684158 6.805452 38 H 11.009716 9.277544 10.904846 7.065713 8.938845 39 H 9.467732 7.466277 9.520674 5.037337 8.088522 40 H 7.143609 6.519909 7.581247 2.783121 5.628322 41 H 3.371841 5.124924 4.127992 3.185734 4.516324 42 H 3.388286 7.773935 4.646114 6.937071 6.028470 43 H 2.134547 7.863768 3.942470 6.556776 4.534100 44 H 2.799667 5.165072 2.694381 3.631114 2.580058 45 H 4.099123 4.604428 3.798656 2.526056 3.094575 46 H 4.288521 7.319743 6.177167 2.624138 3.062930 47 H 4.442092 8.545836 6.759372 3.894065 2.514813 48 H 3.111748 7.776599 5.647120 3.725553 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709136 2.464195 0.000000 39 H 6.294400 4.960129 4.302276 0.000000 40 H 4.753681 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866678 10.172207 7.450043 5.536436 42 H 11.070704 12.231003 13.937782 11.671742 9.566034 43 H 9.655798 11.097080 13.091932 11.581375 9.260955 44 H 5.955751 7.009143 8.973057 8.261369 6.070405 45 H 4.829054 5.474617 7.277594 6.600976 4.538260 46 H 5.804393 6.861036 8.438292 6.353437 4.009282 47 H 5.388514 6.968883 8.867536 7.527535 5.133050 48 H 6.710706 8.105467 9.918239 8.070887 5.680714 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966497 4.506686 0.000000 45 H 4.552395 7.169195 6.066695 1.778074 0.000000 46 H 3.522744 6.479691 6.126834 4.755435 4.377610 47 H 4.896009 6.910719 6.020192 4.915412 4.848548 48 H 3.518281 5.183666 4.622094 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925543376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000003 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2214. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3458 3332. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3084 759. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 1 cycles NFock= 1 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 0.000000281 -0.000002899 -0.000001238 2 9 -0.000000982 -0.000001315 -0.000000262 3 9 0.000001040 0.000002885 0.000000897 4 8 0.000000448 0.000000859 0.000000259 5 7 -0.000002139 0.000000860 0.000000635 6 7 -0.000001677 0.000001242 0.000001431 7 7 -0.000003263 0.000002035 0.000001753 8 7 0.000000552 -0.000000985 -0.000000865 9 7 0.000001349 0.000001241 0.000000117 10 6 -0.000002627 0.000002339 0.000001584 11 6 -0.000002304 0.000001513 0.000001098 12 6 -0.000001600 -0.000000493 0.000000284 13 6 -0.000000144 -0.000000036 0.000000006 14 6 0.000000524 -0.000001125 -0.000000499 15 6 0.000001872 -0.000000860 -0.000000865 16 6 0.000000318 -0.000001457 -0.000000864 17 6 0.000000070 -0.000002504 -0.000001097 18 6 0.000000352 -0.000001590 -0.000000517 19 6 0.000000952 0.000000854 -0.000000082 20 6 0.000000661 -0.000000951 -0.000000549 21 6 0.000000181 -0.000001498 -0.000000540 22 6 0.000000455 -0.000000973 -0.000000526 23 6 0.000001009 0.000000168 -0.000000139 24 6 0.000001391 0.000000745 0.000000051 25 6 0.000001299 0.000000169 -0.000000289 26 6 -0.000000016 0.000000401 0.000000178 27 6 0.000000496 0.000001461 0.000000448 28 6 0.000000517 0.000001856 0.000000628 29 6 0.000000096 0.000001201 0.000000470 30 6 -0.000000421 0.000000123 0.000000171 31 6 -0.000000474 -0.000000265 0.000000024 32 1 -0.000002852 0.000002922 0.000002001 33 1 -0.000002556 0.000000757 0.000001155 34 1 0.000000518 0.000000549 0.000000072 35 1 0.000000148 -0.000001768 -0.000000752 36 1 0.000000052 -0.000003271 -0.000001349 37 1 -0.000000298 -0.000002287 -0.000000876 38 1 0.000000027 -0.000001303 -0.000000579 39 1 0.000001823 0.000001602 0.000000122 40 1 0.000001531 0.000000599 -0.000000227 41 1 0.000000858 0.000002018 0.000000592 42 1 0.000000127 0.000001516 0.000000594 43 1 -0.000000805 -0.000000448 0.000000042 44 1 -0.000001840 -0.000000878 0.000000153 45 1 -0.000001447 -0.000000558 0.000000201 46 1 0.000002250 -0.000000193 -0.000000729 47 1 0.000002299 -0.000001631 -0.000001324 48 1 0.000001950 -0.000000625 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000070 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 Trust test= 0.00D+00 RLast= 9.38D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-8.40799663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02568 0.97432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 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0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92538 0.00000 0.00000 -0.00000 0.00000 1.92538 A27 1.93811 0.00000 -0.00000 0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13705 -0.00000 0.00000 -0.00000 0.00000 2.13705 A41 2.15803 0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 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0.00000 0.00000 -0.88286 D7 -2.98104 -0.00000 0.00000 0.00000 0.00000 -2.98104 D8 0.00621 0.00000 -0.00000 0.00000 -0.00000 0.00621 D9 3.08472 0.00000 -0.00000 0.00000 0.00000 3.08472 D10 -0.00745 -0.00000 0.00000 -0.00000 0.00000 -0.00745 D11 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D12 -3.07921 -0.00000 -0.00000 -0.00000 -0.00000 -3.07921 D13 0.07110 -0.00000 -0.00000 -0.00000 -0.00000 0.07110 D14 -1.57201 0.00000 0.00000 0.00000 0.00000 -1.57201 D15 2.57299 0.00000 -0.00000 0.00000 0.00000 2.57299 D16 0.52035 0.00000 -0.00000 0.00000 0.00000 0.52035 D17 1.49286 0.00000 0.00000 0.00000 0.00000 1.49286 D18 -0.64533 0.00000 0.00000 0.00000 0.00000 -0.64533 D19 -2.69797 0.00000 0.00000 0.00000 0.00000 -2.69797 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 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D23 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13578 D24 0.00506 0.00000 -0.00000 0.00000 0.00000 0.00506 D25 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 -0.00000 0.00000 -0.00000 -3.12765 D28 0.01258 0.00000 -0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D30 0.94804 0.00000 0.00000 0.00000 0.00000 0.94804 D31 3.07505 0.00000 0.00000 0.00000 0.00000 3.07505 D32 -1.09252 0.00000 0.00000 0.00000 0.00000 -1.09252 D33 3.06866 0.00000 0.00000 0.00000 0.00000 3.06866 D34 -1.08751 0.00000 0.00000 0.00000 0.00000 -1.08751 D35 1.02811 0.00000 0.00000 0.00000 0.00000 1.02811 D36 -1.10938 0.00000 0.00000 0.00000 0.00000 -1.10937 D37 1.01764 0.00000 0.00000 0.00000 0.00000 1.01764 D38 3.13325 0.00000 0.00000 0.00000 0.00000 3.13326 D39 -1.00986 0.00000 0.00000 -0.00000 0.00000 -1.00986 D40 1.11321 0.00000 0.00000 -0.00000 0.00000 1.11321 D41 -3.10521 0.00000 0.00000 -0.00000 0.00000 -3.10521 D42 -3.12551 0.00000 0.00000 -0.00000 0.00000 -3.12551 D43 -1.00245 0.00000 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0.00000 -0.01134 D80 3.11193 0.00000 0.00000 -0.00000 0.00000 3.11193 D81 -3.13252 -0.00000 -0.00000 0.00000 -0.00000 -3.13252 D82 0.00122 -0.00000 -0.00000 0.00000 -0.00000 0.00122 D83 0.00793 -0.00000 -0.00000 0.00000 -0.00000 0.00793 D84 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 0.00000 -0.00000 0.00000 -0.00000 0.00694 D86 3.13932 0.00000 -0.00000 0.00000 -0.00000 3.13932 D87 -3.11652 0.00000 -0.00000 -0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 -0.00000 -0.00000 -0.00000 0.01585 D89 3.13871 -0.00000 -0.00000 0.00000 -0.00000 3.13871 D90 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00629 D92 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 -0.00000 0.00000 -0.00430 D96 3.14080 -0.00000 -0.00000 0.00000 0.00000 3.14080 D97 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 -0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.818257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947517 6.664937 2 9 0 -2.011506 10.803130 2.889728 3 9 0 2.350443 9.529459 -0.057385 4 8 0 1.107030 8.410686 4.442224 5 7 0 1.134162 11.170714 5.057494 6 7 0 2.182718 10.901447 5.860894 7 7 0 2.701716 12.555637 4.412689 8 7 0 -0.483063 7.355945 6.490672 9 7 0 3.712674 4.224939 12.039355 10 6 0 3.095477 11.756067 5.439292 11 6 0 1.462193 12.153005 4.199053 12 6 0 -0.086750 10.392950 5.137920 13 6 0 -0.044990 9.172814 4.182699 14 6 0 -1.330239 8.307955 4.366119 15 6 0 -1.303564 7.079368 3.446972 16 6 0 -1.463245 7.860846 5.798752 17 6 0 -2.194693 7.255981 8.035837 18 6 0 -0.875997 7.013159 7.769677 19 6 0 2.938070 4.698245 11.320491 20 6 0 0.107474 6.424446 8.696823 21 6 0 -0.142998 6.372002 10.074301 22 6 0 0.779593 5.803795 10.938403 23 6 0 1.975761 5.285738 10.427668 24 6 0 2.242403 5.340229 9.055332 25 6 0 1.310178 5.907525 8.199282 26 6 0 0.061084 9.664467 2.744107 27 6 0 1.175299 9.353171 1.965819 28 6 0 1.265846 9.842487 0.671816 29 6 0 0.286645 10.641003 0.103421 30 6 0 -0.829847 10.957602 0.870877 31 6 0 -0.920227 10.467495 2.162846 32 1 0 4.075903 11.808849 5.890923 33 1 0 0.774531 12.537144 3.457950 34 1 0 0.973779 7.975264 5.303791 35 1 0 -2.195496 8.928240 4.118763 36 1 0 -2.751206 7.051493 8.938397 37 1 0 -1.057093 6.792554 10.479350 38 1 0 0.584384 5.766327 12.004036 39 1 0 3.171396 4.937475 8.667878 40 1 0 1.505823 5.947222 7.134020 41 1 0 1.965616 8.736369 2.373623 42 1 0 0.400010 11.002628 -0.911417 43 1 0 -1.629124 11.578410 0.483673 44 1 0 -0.935024 11.038168 4.903694 45 1 0 -0.171298 10.052926 6.171593 46 1 0 -0.415633 6.478938 3.655570 47 1 0 -2.191428 6.465183 3.611204 48 1 0 -1.283102 7.385997 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828266 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455269 3.837910 5.507726 2.827905 0.000000 6 N 5.987574 5.140915 6.077541 3.061637 1.348119 7 N 7.641786 5.254060 5.409501 4.441229 2.188838 8 N 2.555509 5.214021 7.458550 2.799467 4.384276 9 N 9.343829 12.639403 13.278732 9.056835 10.180319 10 C 7.260367 5.787023 5.977149 4.017417 2.082106 11 C 6.584028 3.950073 5.078311 3.766991 1.345147 12 C 4.072467 2.987858 5.803164 2.416293 1.449831 13 C 4.022175 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723285 3.831202 5.624520 2.928122 5.027465 16 C 1.734123 4.173733 7.184903 2.957838 4.272143 17 C 1.716959 6.252860 9.556527 5.014856 5.939439 18 C 2.539534 6.282290 8.832020 4.117940 5.355552 19 C 8.188717 11.525871 12.375056 8.027795 9.185427 20 C 3.984518 7.575309 9.555531 4.800613 6.068432 21 C 4.696665 8.645479 10.901277 6.118749 7.058832 22 C 6.071686 9.877487 11.715609 7.007385 7.969606 23 C 6.755367 10.156793 11.317504 6.807756 8.011242 24 C 6.293537 9.271122 10.030101 5.656638 7.155799 25 C 4.977569 7.949333 9.075963 4.519134 6.132126 26 C 5.240817 2.369259 3.620463 2.355752 2.961762 27 C 6.417433 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036242 4.584289 29 C 7.801848 3.615423 2.349607 4.946974 5.053881 30 C 6.868935 2.344342 3.607701 4.795080 4.629310 31 C 5.549073 1.353477 4.062833 3.679102 3.618566 32 H 8.065714 6.861136 6.599636 4.739245 3.123406 33 H 6.731932 3.330417 4.887458 4.255232 2.134246 34 H 4.165580 4.768276 5.749168 0.974498 3.208938 35 H 2.834422 2.249354 6.202196 3.358447 4.122684 36 H 2.452826 7.156000 10.634437 6.078567 6.864799 37 H 4.417729 8.637013 11.407223 6.614279 7.305231 38 H 6.771101 10.732131 12.757665 8.027877 8.818396 39 H 7.120637 9.729101 9.893963 5.846449 7.485884 40 H 4.918534 7.346118 8.078496 3.670621 5.633378 41 H 6.582502 4.511691 2.585901 2.263260 3.717595 42 H 8.834306 4.505986 2.589167 5.989951 6.016240 43 H 7.291828 2.556634 4.508647 5.761175 5.359273 44 H 4.094748 2.295673 6.138632 3.359553 2.079123 45 H 3.531286 3.836640 6.740427 2.705881 2.048143 46 H 4.207412 4.672468 5.544627 2.582436 5.136148 47 H 3.481090 4.401214 6.593703 3.918597 5.940818 48 H 4.619248 3.528227 4.881589 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480356 6.441865 0.000000 9 N 9.224419 11.339691 7.628584 0.000000 10 C 1.319565 1.359512 5.768225 10.032928 0.000000 11 C 2.201651 1.320671 5.661035 11.374938 2.088868 12 C 2.435518 3.602599 3.348194 10.005488 3.474979 13 C 3.281340 4.363575 2.969791 10.016414 4.256143 14 C 4.615346 5.856760 2.477449 10.048907 5.712104 15 C 5.708719 6.853058 3.164463 10.350819 6.722530 16 C 4.747859 6.427218 1.301705 8.885668 6.006988 17 C 6.097666 8.073932 2.308074 7.753216 7.414764 18 C 5.302638 7.401923 1.381215 6.860045 6.610482 19 C 8.298041 10.464808 6.488041 1.157927 9.188370 20 C 5.691456 7.916780 2.466481 5.385890 6.925739 21 C 6.608905 8.853450 3.731780 4.830893 7.807636 22 C 7.330479 9.584721 4.877067 3.508254 8.428113 23 C 7.241163 9.463531 5.082471 2.596093 8.246382 24 C 6.413668 8.592277 4.250736 3.508555 7.413937 25 C 5.582888 7.776378 2.869317 4.832105 6.708970 26 C 3.968099 4.256286 4.434198 11.372080 4.565780 27 C 4.310877 4.309630 5.216644 11.585041 4.639613 28 C 5.374810 4.839115 6.565109 12.913743 5.453271 29 C 6.067241 5.297941 7.223643 13.977484 6.132244 30 C 5.829148 5.250722 6.683883 13.809350 6.075864 31 C 4.846869 4.747695 5.348171 12.568958 5.340542 32 H 2.099626 2.152036 6.400955 9.769894 1.080737 33 H 3.229959 2.150793 6.133821 12.303087 3.150014 34 H 3.214723 4.975907 1.978542 8.181339 4.337560 35 H 5.108553 6.101400 3.321218 10.943641 6.142865 36 H 6.974007 8.972848 3.350899 7.706302 8.280124 37 H 6.979221 9.173122 4.068965 5.637104 8.202591 38 H 8.164700 10.402230 5.836396 3.487596 9.234633 39 H 6.665254 8.738629 4.893291 3.488201 7.544715 40 H 5.159785 7.246168 2.520726 5.647899 6.256339 41 H 4.110444 4.391633 4.985146 10.808866 4.448987 42 H 7.003748 6.004648 8.298737 14.987772 6.940081 43 H 6.625929 5.928602 7.431467 14.701773 6.849203 44 H 3.264237 3.971106 4.035038 10.905909 4.128824 45 H 2.521490 4.196607 2.733627 9.136811 3.756164 46 H 5.583320 6.871489 2.968416 9.613079 6.584652 47 H 6.623798 7.853590 3.464579 10.531422 7.699787 48 H 6.029627 6.830791 4.169460 11.308864 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339672 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827249 3.914047 2.551043 1.534591 0.000000 16 C 5.435057 2.956855 2.518796 1.506663 2.483360 17 C 7.216271 4.762554 4.810628 3.914174 4.677926 18 C 6.680905 4.355691 4.268617 3.669747 4.344304 19 C 10.414727 8.933275 8.936917 8.922543 9.254919 20 C 7.408211 5.334093 5.287162 4.936560 5.475481 21 C 8.397330 6.367028 6.524195 6.143354 6.765262 22 C 9.284247 7.446913 7.594061 7.342828 7.879605 23 C 9.285405 7.636688 7.628396 7.536963 7.918409 24 C 8.402743 6.804489 6.607830 6.599992 6.859460 25 C 7.418285 5.607351 5.350844 5.237080 5.548812 26 C 3.205120 2.506567 1.523982 2.531171 3.006496 27 C 3.592870 3.568772 2.536965 3.623760 3.675426 28 C 4.221191 4.698788 3.806975 4.768891 4.683822 29 C 4.521312 5.054416 4.348111 5.121330 5.137445 30 C 4.214165 4.367914 3.843128 4.414492 4.679890 31 C 3.558512 3.090518 2.553830 3.112255 3.643532 32 H 3.132467 4.460882 5.181551 6.618735 7.568325 33 H 1.081515 2.856863 3.537738 4.810495 5.840027 34 H 4.348852 2.645268 1.931026 2.509664 3.071921 35 H 4.876909 2.762402 2.165313 1.092981 2.159902 36 H 8.138767 5.719117 5.868584 4.950109 5.679102 37 H 8.632692 6.514239 6.807188 6.304177 7.042539 38 H 10.123140 8.306601 8.554156 8.274264 8.860687 39 H 8.657693 7.268999 6.957016 7.080254 7.202142 40 H 6.864959 5.126909 4.638938 4.612763 4.771659 41 H 3.906281 3.820707 2.739666 3.875079 3.819065 42 H 5.344952 6.099436 5.431046 6.173120 6.106528 43 H 4.867284 5.044427 4.688195 5.085135 5.397083 44 H 2.736061 1.091209 2.188959 2.810559 4.234378 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001386 4.198216 2.769875 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765106 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722142 1.400446 26 C 3.861020 6.236324 5.758811 10.319630 6.777515 27 C 4.886750 7.252598 6.585457 10.596490 7.417823 28 C 6.136800 8.537808 7.935504 11.943779 8.799181 29 C 6.574814 8.974332 8.560635 12.968002 9.573819 30 C 5.854489 8.179331 7.946962 12.750341 9.092497 31 C 4.506584 6.813964 6.585662 11.490569 7.752114 32 H 6.802748 8.040500 7.144905 9.018623 7.253502 33 H 5.688124 7.593683 7.199280 11.311445 8.078108 34 H 2.489411 4.245075 3.229228 7.127270 3.829907 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818113 2.734896 2.724663 4.588570 2.160816 38 H 6.861877 5.068426 4.649419 2.673550 3.405616 39 H 6.185296 5.879615 4.636446 2.673580 3.405810 40 H 3.776276 4.027399 2.685768 4.597589 2.150692 41 H 4.924950 7.180556 6.337319 9.864003 6.984306 42 H 7.639953 10.041076 9.638747 13.993090 10.647235 43 H 6.488286 8.720002 8.631024 13.624705 9.850633 44 H 3.342980 5.069716 4.941461 9.816862 6.063090 45 H 2.571644 3.923320 3.505803 8.053070 4.429489 46 H 2.756881 4.791200 4.174112 8.553901 5.068614 47 H 2.695087 4.494747 4.395855 9.426926 5.581231 48 H 3.437677 5.711753 5.399175 10.229317 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038265 9.086667 9.048555 7.955422 6.740458 27 C 8.739151 9.657221 9.422720 8.216058 7.123674 28 C 10.121059 11.043111 10.790950 9.565947 8.494036 29 C 10.854833 11.875959 11.752533 10.585835 9.433790 30 C 10.305459 11.423971 11.461838 10.391290 9.153606 31 C 8.942498 10.082157 10.175688 9.154095 7.887116 32 H 8.053513 8.509018 8.218493 7.430898 6.913998 33 H 9.089935 10.064551 10.129304 9.234766 8.168169 34 H 5.155133 6.041675 5.872957 4.756771 3.573874 35 H 6.798200 8.069746 8.394610 7.545759 6.169692 36 H 2.924848 4.245388 5.261182 5.279985 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326879 9.130284 8.762111 7.500374 6.509244 42 H 11.934134 12.945663 12.796119 11.610050 10.478231 43 H 11.013419 12.183985 12.307557 11.286140 10.016439 44 H 7.009677 8.170452 8.489841 7.732959 6.498102 45 H 5.364805 6.456144 6.741671 6.029214 4.846715 46 H 6.425408 7.411076 7.280371 6.125296 4.893900 47 H 6.780588 7.934246 8.075936 7.110761 5.798508 48 H 7.825687 8.926530 8.915942 7.805370 6.523542 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533498 5.463543 6.245164 7.015520 7.070493 33 H 3.044807 3.539032 3.907059 3.884101 3.429566 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065965 36 H 7.287375 8.326585 9.605349 10.008493 9.167017 37 H 8.326595 9.166273 10.530237 11.147919 10.474828 38 H 10.060597 10.676163 12.062284 12.863738 12.365137 39 H 8.192042 8.270453 9.572214 10.686531 10.632267 40 H 5.930978 6.198390 7.549222 8.540918 8.353814 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746471 3.990462 4.917548 4.969189 4.034993 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347479 3.694257 4.800377 5.516678 5.290039 47 H 4.007628 4.731027 5.656760 5.990230 5.435543 48 H 2.667864 3.178204 3.938775 4.281112 3.911054 31 32 33 34 35 31 C 0.000000 32 H 6.376449 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966313 4.925198 0.000000 35 H 2.796646 7.125230 4.720373 3.515218 0.000000 36 H 7.805745 8.861656 8.518127 5.285757 5.201910 37 H 9.093304 8.518482 9.255011 5.684159 6.805453 38 H 11.009717 9.277550 10.904848 7.065714 8.938845 39 H 9.467732 7.466284 9.520677 5.037337 8.088522 40 H 7.143609 6.519913 7.581249 2.783120 5.628321 41 H 3.371841 5.124924 4.127994 3.185734 4.516323 42 H 3.388286 7.773932 4.646114 6.937071 6.028470 43 H 2.134547 7.863765 3.942468 6.556776 4.534100 44 H 2.799667 5.165072 2.694380 3.631114 2.580058 45 H 4.099123 4.604428 3.798656 2.526056 3.094576 46 H 4.288522 7.319744 6.177167 2.624136 3.062930 47 H 4.442093 8.545837 6.759372 3.894064 2.514813 48 H 3.111749 7.776599 5.647120 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709135 2.464195 0.000000 39 H 6.294401 4.960129 4.302276 0.000000 40 H 4.753682 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866679 10.172207 7.450043 5.536435 42 H 11.070703 12.231004 13.937782 11.671742 9.566034 43 H 9.655797 11.097081 13.091933 11.581375 9.260955 44 H 5.955747 7.009143 8.973058 8.261370 6.070405 45 H 4.829051 5.474618 7.277595 6.600977 4.538260 46 H 5.804394 6.861036 8.438290 6.353434 4.009280 47 H 5.388516 6.968883 8.867535 7.527532 5.133048 48 H 6.710707 8.105467 9.918238 8.070885 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484780 5.966498 4.506687 0.000000 45 H 4.552394 7.169195 6.066695 1.778074 0.000000 46 H 3.522744 6.479692 6.126834 4.755434 4.377609 47 H 4.896009 6.910720 6.020193 4.915411 4.848548 48 H 3.518281 5.183667 4.622095 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925512610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000003 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 1 cycles NFock= 1 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 -0.000000101 -0.000003061 -0.000001268 2 9 -0.000000979 -0.000001300 -0.000000253 3 9 0.000001023 0.000002874 0.000000889 4 8 0.000000394 0.000000818 0.000000225 5 7 -0.000001819 0.000000737 0.000000980 6 7 -0.000002381 0.000001518 0.000001022 7 7 -0.000002689 0.000002186 0.000001604 8 7 0.000000615 -0.000000746 -0.000000281 9 7 0.000001294 0.000001315 0.000000156 10 6 -0.000002587 0.000002107 0.000001811 11 6 -0.000002761 0.000001059 0.000001279 12 6 -0.000001316 -0.000000138 0.000000284 13 6 -0.000000062 0.000000028 0.000000015 14 6 0.000000557 -0.000001069 -0.000000685 15 6 0.000001845 -0.000000878 -0.000000887 16 6 0.000000532 -0.000001579 -0.000000719 17 6 0.000000228 -0.000002791 -0.000001145 18 6 0.000000530 -0.000001457 -0.000000923 19 6 0.000001261 0.000000655 0.000000115 20 6 0.000000582 -0.000000933 -0.000000538 21 6 0.000000197 -0.000001428 -0.000000762 22 6 0.000000299 -0.000000837 -0.000000421 23 6 0.000000916 0.000000240 -0.000000233 24 6 0.000001401 0.000000749 -0.000000207 25 6 0.000001099 0.000000178 -0.000000252 26 6 -0.000000026 0.000000391 0.000000168 27 6 0.000000479 0.000001469 0.000000469 28 6 0.000000531 0.000001851 0.000000628 29 6 0.000000073 0.000001185 0.000000467 30 6 -0.000000428 0.000000119 0.000000167 31 6 -0.000000457 -0.000000278 0.000000036 32 1 -0.000002779 0.000002945 0.000002003 33 1 -0.000002564 0.000000847 0.000001026 34 1 0.000000500 0.000000568 0.000000092 35 1 0.000000101 -0.000001729 -0.000000749 36 1 0.000000015 -0.000003333 -0.000001391 37 1 -0.000000270 -0.000002281 -0.000000856 38 1 0.000000061 -0.000001288 -0.000000525 39 1 0.000001854 0.000001566 0.000000146 40 1 0.000001530 0.000000553 -0.000000174 41 1 0.000000857 0.000002021 0.000000587 42 1 0.000000123 0.000001508 0.000000587 43 1 -0.000000805 -0.000000449 0.000000042 44 1 -0.000001845 -0.000000905 0.000000133 45 1 -0.000001508 -0.000000582 0.000000162 46 1 0.000002261 -0.000000201 -0.000000721 47 1 0.000002273 -0.000001627 -0.000001311 48 1 0.000001945 -0.000000599 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 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 0.000000415 RMS 0.000000097 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= -4.46D-11 DEPred=-3.82D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 8.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.92915755D-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: 0.39218 0.60782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 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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=-7.069716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947510 6.664934 2 9 0 -2.011503 10.803136 2.889732 3 9 0 2.350438 9.529455 -0.057388 4 8 0 1.107027 8.410680 4.442220 5 7 0 1.134167 11.170706 5.057497 6 7 0 2.182721 10.901436 5.860898 7 7 0 2.701725 12.555627 4.412696 8 7 0 -0.483066 7.355944 6.490670 9 7 0 3.712684 4.224962 12.039355 10 6 0 3.095482 11.756054 5.439299 11 6 0 1.462201 12.152998 4.199058 12 6 0 -0.086748 10.392946 5.137920 13 6 0 -0.044991 9.172811 4.182698 14 6 0 -1.330243 8.307955 4.366117 15 6 0 -1.303571 7.079369 3.446968 16 6 0 -1.463249 7.860844 5.798750 17 6 0 -2.194697 7.255975 8.035834 18 6 0 -0.876000 7.013157 7.769675 19 6 0 2.938077 4.698262 11.320492 20 6 0 0.107473 6.424446 8.696822 21 6 0 -0.143003 6.371995 10.074298 22 6 0 0.779590 5.803792 10.938401 23 6 0 1.975764 5.285749 10.427668 24 6 0 2.242411 5.340247 9.055333 25 6 0 1.310182 5.907538 8.199283 26 6 0 0.061083 9.664466 2.744107 27 6 0 1.175295 9.353168 1.965816 28 6 0 1.265844 9.842486 0.671814 29 6 0 0.286645 10.641006 0.103423 30 6 0 -0.829845 10.957608 0.870880 31 6 0 -0.920226 10.467498 2.162848 32 1 0 4.075907 11.808834 5.890933 33 1 0 0.774542 12.537138 3.457954 34 1 0 0.973776 7.975259 5.303789 35 1 0 -2.195498 8.928243 4.118764 36 1 0 -2.751210 7.051486 8.938394 37 1 0 -1.057104 6.792537 10.479347 38 1 0 0.584378 5.766318 12.004034 39 1 0 3.171409 4.937504 8.667881 40 1 0 1.505830 5.947242 7.134021 41 1 0 1.965610 8.736361 2.373619 42 1 0 0.400009 11.002632 -0.911415 43 1 0 -1.629121 11.578419 0.483678 44 1 0 -0.935019 11.038167 4.903695 45 1 0 -0.171298 10.052921 6.171593 46 1 0 -0.415642 6.478937 3.655564 47 1 0 -2.191438 6.465187 3.611200 48 1 0 -1.283109 7.386000 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828270 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660524 4.226026 4.800438 0.000000 5 N 5.455273 3.837909 5.507728 2.827904 0.000000 6 N 5.987577 5.140914 6.077547 3.061638 1.348119 7 N 7.641790 5.254061 5.409508 4.441229 2.188838 8 N 2.555509 5.214020 7.458549 2.799466 4.384271 9 N 9.343830 12.639395 13.278726 9.056829 10.180298 10 C 7.260370 5.787024 5.977157 4.017419 2.082106 11 C 6.584033 3.950073 5.078314 3.766991 1.345147 12 C 4.072472 2.987856 5.803165 2.416294 1.449831 13 C 4.022177 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882761 2.440620 3.840138 15 C 3.723282 3.831203 5.624519 2.928122 5.027465 16 C 1.734123 4.173733 7.184902 2.957838 4.272143 17 C 1.716959 6.252861 9.556527 5.014856 5.939440 18 C 2.539534 6.282289 8.832020 4.117939 5.355548 19 C 8.188717 11.525864 12.375051 8.027790 9.185409 20 C 3.984518 7.575307 9.555530 4.800611 6.068424 21 C 4.696665 8.645478 10.901278 6.118751 7.058830 22 C 6.071687 9.877485 11.715609 7.007385 7.969600 23 C 6.755368 10.156788 11.317501 6.807752 8.011226 24 C 6.293537 9.271114 10.030095 5.656630 7.155777 25 C 4.977569 7.949327 9.075958 4.519127 6.132106 26 C 5.240819 2.369259 3.620463 2.355752 2.961763 27 C 6.417434 3.621010 2.346358 2.650570 3.586589 28 C 7.575746 4.072224 1.343901 4.036242 4.584290 29 C 7.801849 3.615423 2.349607 4.946974 5.053882 30 C 6.868937 2.344342 3.607701 4.795079 4.629310 31 C 5.549076 1.353477 4.062833 3.679102 3.618566 32 H 8.065717 6.861137 6.599647 4.739248 3.123406 33 H 6.731938 3.330418 4.887457 4.255230 2.134246 34 H 4.165581 4.768275 5.749169 0.974498 3.208935 35 H 2.834423 2.249355 6.202196 3.358447 4.122684 36 H 2.452826 7.156002 10.634437 6.078567 6.864801 37 H 4.417729 8.637015 11.407228 6.614283 7.305237 38 H 6.771101 10.732130 12.757667 8.027878 8.818393 39 H 7.120637 9.729091 9.893954 5.846437 7.485856 40 H 4.918534 7.346110 8.078488 3.670608 5.633352 41 H 6.582502 4.511691 2.585901 2.263260 3.717597 42 H 8.834308 4.505986 2.589167 5.989950 6.016240 43 H 7.291831 2.556634 4.508647 5.761175 5.359273 44 H 4.094756 2.295670 6.138631 3.359554 2.079123 45 H 3.531290 3.836637 6.740428 2.705882 2.048143 46 H 4.207408 4.672469 5.544626 2.582437 5.136148 47 H 3.481085 4.401215 6.593702 3.918597 5.940819 48 H 4.619245 3.528228 4.881588 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480350 6.441860 0.000000 9 N 9.224393 11.339663 7.628583 0.000000 10 C 1.319565 1.359512 5.768220 10.032898 0.000000 11 C 2.201651 1.320671 5.661031 11.374915 2.088868 12 C 2.435518 3.602599 3.348191 10.005475 3.474980 13 C 3.281341 4.363576 2.969789 10.016407 4.256145 14 C 4.615346 5.856761 2.477450 10.048907 5.712106 15 C 5.708720 6.853060 3.164466 10.350825 6.722532 16 C 4.747858 6.427218 1.301705 8.885667 6.006987 17 C 6.097665 8.073932 2.308074 7.753217 7.414763 18 C 5.302633 7.401919 1.381215 6.860046 6.610477 19 C 8.298017 10.464783 6.488041 1.157927 9.188343 20 C 5.691445 7.916770 2.466481 5.385890 6.925728 21 C 6.608901 8.853447 3.731781 4.830893 7.807631 22 C 7.330469 9.584712 4.877067 3.508254 8.428102 23 C 7.241143 9.463510 5.082470 2.596093 8.246360 24 C 6.413641 8.592249 4.250735 3.508555 7.413907 25 C 5.582864 7.776356 2.869316 4.832105 6.708945 26 C 3.968102 4.256289 4.434197 11.372073 4.565784 27 C 4.310882 4.309635 5.216643 11.585035 4.639619 28 C 5.374814 4.839121 6.565109 12.913737 5.453277 29 C 6.067244 5.297945 7.223643 13.977477 6.132249 30 C 5.829150 5.250725 6.683882 13.809343 6.075867 31 C 4.846870 4.747697 5.348170 12.568950 5.340545 32 H 2.099626 2.152036 6.400949 9.769859 1.080737 33 H 3.229959 2.150793 6.133818 12.303065 3.150014 34 H 3.214720 4.975904 1.978542 8.181333 4.337558 35 H 5.108554 6.101402 3.321218 10.943639 6.142866 36 H 6.974007 8.972849 3.350899 7.706305 8.280124 37 H 6.979225 9.173127 4.068967 5.637104 8.202595 38 H 8.164695 10.402224 5.836396 3.487596 9.234627 39 H 6.665219 8.738592 4.893290 3.488200 7.544676 40 H 5.159754 7.246138 2.520724 5.647899 6.256307 41 H 4.110450 4.391639 4.985146 10.808860 4.448994 42 H 7.003751 6.004652 8.298736 14.987765 6.940086 43 H 6.625930 5.928604 7.431467 14.701765 6.849205 44 H 3.264236 3.971105 4.035036 10.905896 4.128823 45 H 2.521490 4.196607 2.733623 9.136797 3.756164 46 H 5.583322 6.871491 2.968419 9.613087 6.584655 47 H 6.623799 7.853591 3.464583 10.531433 7.699789 48 H 6.029629 6.830794 4.169462 11.308869 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550136 0.000000 14 C 4.754998 2.547380 1.559965 0.000000 15 C 5.827250 3.914047 2.551043 1.534591 0.000000 16 C 5.435057 2.956855 2.518796 1.506663 2.483360 17 C 7.216272 4.762556 4.810629 3.914175 4.677925 18 C 6.680902 4.355689 4.268617 3.669747 4.344306 19 C 10.414707 8.933263 8.936911 8.922542 9.254925 20 C 7.408203 5.334088 5.287160 4.936560 5.475485 21 C 8.397328 6.367028 6.524196 6.143355 6.765264 22 C 9.284240 7.446909 7.594060 7.342829 7.879608 23 C 9.285388 7.636678 7.628391 7.536962 7.918414 24 C 8.402720 6.804474 6.607822 6.599991 6.859467 25 C 7.418266 5.607338 5.350836 5.237079 5.548819 26 C 3.205122 2.506567 1.523982 2.531171 3.006496 27 C 3.592872 3.568772 2.536965 3.623760 3.675425 28 C 4.221193 4.698788 3.806975 4.768891 4.683821 29 C 4.521314 5.054416 4.348111 5.121330 5.137445 30 C 4.214166 4.367913 3.843128 4.414492 4.679891 31 C 3.558513 3.090517 2.553830 3.112256 3.643533 32 H 3.132467 4.460882 5.181553 6.618737 7.568328 33 H 1.081515 2.856863 3.537738 4.810496 5.840027 34 H 4.348849 2.645267 1.931026 2.509665 3.071924 35 H 4.876910 2.762401 2.165313 1.092981 2.159902 36 H 8.138769 5.719119 5.868585 4.950109 5.679102 37 H 8.632697 6.514244 6.807192 6.304179 7.042540 38 H 10.123136 8.306600 8.554156 8.274264 8.860690 39 H 8.657662 7.268979 6.957005 7.080252 7.202150 40 H 6.864934 5.126891 4.638927 4.612761 4.771667 41 H 3.906284 3.820708 2.739667 3.875078 3.819064 42 H 5.344954 6.099435 5.431046 6.173120 6.106528 43 H 4.867285 5.044426 4.688195 5.085136 5.397085 44 H 2.736060 1.091209 2.188959 2.810560 4.234379 45 H 3.312028 1.091442 2.178589 2.765466 4.188990 46 H 6.001387 4.198216 2.769875 2.164876 1.091994 47 H 6.785709 4.710402 3.502152 2.169643 1.092016 48 H 5.788086 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608801 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315442 5.195711 4.263968 1.438166 2.789798 24 C 5.539914 4.939364 3.765107 2.455004 2.421152 25 C 4.155705 3.758880 2.487237 3.722142 1.400446 26 C 3.861020 6.236324 5.758810 10.319625 6.777513 27 C 4.886750 7.252598 6.585457 10.596485 7.417822 28 C 6.136800 8.537808 7.935504 11.943774 8.799179 29 C 6.574814 8.974332 8.560634 12.967997 9.573818 30 C 5.854489 8.179332 7.946962 12.750335 9.092496 31 C 4.506584 6.813965 6.585662 11.490563 7.752112 32 H 6.802747 8.040498 7.144899 9.018592 7.253490 33 H 5.688124 7.593685 7.199278 11.311427 8.078101 34 H 2.489411 4.245075 3.229228 7.127265 3.829905 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079878 2.209929 6.601518 2.936597 37 H 4.818114 2.734895 2.724664 4.588570 2.160816 38 H 6.861877 5.068426 4.649419 2.673550 3.405616 39 H 6.185296 5.879616 4.636446 2.673580 3.405810 40 H 3.776275 4.027401 2.685768 4.597589 2.150692 41 H 4.924949 7.180556 6.337319 9.863999 6.984305 42 H 7.639953 10.041076 9.638747 13.993085 10.647234 43 H 6.488287 8.720004 8.631024 13.624698 9.850631 44 H 3.342982 5.069720 4.941461 9.816851 6.063087 45 H 2.571644 3.923321 3.505801 8.053058 4.429484 46 H 2.756881 4.791199 4.174114 8.553908 5.068619 47 H 2.695087 4.494746 4.395858 9.426937 5.581237 48 H 3.437677 5.711752 5.399176 10.229322 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038266 9.086666 9.048551 7.955415 6.740452 27 C 8.739152 9.657221 9.422716 8.216052 7.123669 28 C 10.121060 11.043110 10.790946 9.565940 8.494030 29 C 10.854834 11.875959 11.752529 10.585828 9.433785 30 C 10.305460 11.423969 11.461833 10.391283 9.153601 31 C 8.942498 10.082156 10.175683 9.154087 7.887109 32 H 8.053507 8.509005 8.218468 7.430865 6.913972 33 H 9.089934 10.064545 10.129289 9.234746 8.168152 34 H 5.155135 6.041675 5.872953 4.756764 3.573866 35 H 6.798200 8.069746 8.394609 7.545758 6.169691 36 H 2.924847 4.245388 5.261184 5.279987 4.283668 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326881 9.130285 8.762108 7.500367 6.509238 42 H 11.934135 12.945662 12.796115 11.610044 10.478226 43 H 11.013419 12.183983 12.307552 11.286134 10.016434 44 H 7.009679 8.170450 8.489833 7.732946 6.498091 45 H 5.364805 6.456140 6.741660 6.029199 4.846701 46 H 6.425411 7.411080 7.280378 6.125305 4.893909 47 H 6.780591 7.934251 8.075945 7.110773 5.798519 48 H 7.825689 8.926533 8.915947 7.805376 6.523547 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533502 5.463550 6.245173 7.015526 7.070496 33 H 3.044807 3.539032 3.907058 3.884100 3.429566 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021708 4.065966 36 H 7.287376 8.326586 9.605350 10.008493 9.167018 37 H 8.326599 9.166277 10.530240 11.147923 10.474832 38 H 10.060598 10.676164 12.062285 12.863739 12.365137 39 H 8.192032 8.270443 9.572205 10.686522 10.632258 40 H 5.930969 6.198380 7.549214 8.540910 8.353806 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990461 4.917546 4.969186 4.034990 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347479 3.694257 4.800377 5.516679 5.290041 47 H 4.007628 4.731026 5.656759 5.990230 5.435543 48 H 2.667864 3.178203 3.938774 4.281113 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376452 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966312 4.925195 0.000000 35 H 2.796647 7.125231 4.720374 3.515219 0.000000 36 H 7.805746 8.861655 8.518130 5.285758 5.201910 37 H 9.093307 8.518485 9.255017 5.684163 6.805453 38 H 11.009717 9.277542 10.904845 7.065715 8.938845 39 H 9.467722 7.466240 9.520649 5.037327 8.088520 40 H 7.143600 6.519879 7.581226 2.783107 5.628319 41 H 3.371841 5.124933 4.127994 3.185735 4.516323 42 H 3.388286 7.773939 4.646113 6.937071 6.028470 43 H 2.134547 7.863768 3.942468 6.556776 4.534101 44 H 2.799665 5.165071 2.694380 3.631113 2.580059 45 H 4.099122 4.604427 3.798655 2.526056 3.094575 46 H 4.288523 7.319747 6.177167 2.624140 3.062930 47 H 4.442094 8.545839 6.759372 3.894067 2.514813 48 H 3.111750 7.776603 5.647120 3.725554 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304688 0.000000 38 H 4.709135 2.464195 0.000000 39 H 6.294403 4.960128 4.302276 0.000000 40 H 4.753684 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866683 10.172209 7.450033 5.536426 42 H 11.070704 12.231008 13.937783 11.671733 9.566026 43 H 9.655798 11.097084 13.091933 11.581365 9.260947 44 H 5.955752 7.009150 8.973058 8.261352 6.070389 45 H 4.829053 5.474624 7.277594 6.600957 4.538241 46 H 5.804393 6.861037 8.438294 6.353445 4.009291 47 H 5.388515 6.968882 8.867538 7.527547 5.133062 48 H 6.710706 8.105467 9.918240 8.070892 5.680720 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966495 4.506684 0.000000 45 H 4.552396 7.169194 6.066694 1.778074 0.000000 46 H 3.522742 6.479693 6.126836 4.755435 4.377610 47 H 4.896007 6.910720 6.020194 4.915412 4.848548 48 H 3.518279 5.183667 4.622096 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928021815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000003 -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 3.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2259 856. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000054 -0.000002973 -0.000001224 2 9 -0.000001010 -0.000001306 -0.000000272 3 9 0.000001005 0.000002911 0.000000928 4 8 0.000000430 0.000000897 0.000000229 5 7 -0.000002155 0.000000747 0.000000892 6 7 -0.000002016 0.000001466 0.000001296 7 7 -0.000002989 0.000002182 0.000001759 8 7 0.000000660 -0.000000804 -0.000000566 9 7 0.000001247 0.000001223 0.000000174 10 6 -0.000002585 0.000002186 0.000001544 11 6 -0.000002405 0.000001179 0.000001136 12 6 -0.000001362 -0.000000229 0.000000253 13 6 -0.000000107 -0.000000106 0.000000069 14 6 0.000000577 -0.000001063 -0.000000576 15 6 0.000001797 -0.000000878 -0.000000891 16 6 0.000000376 -0.000001565 -0.000000720 17 6 0.000000146 -0.000002670 -0.000001180 18 6 0.000000438 -0.000001505 -0.000000709 19 6 0.000001180 0.000000779 -0.000000038 20 6 0.000000609 -0.000000886 -0.000000548 21 6 0.000000209 -0.000001436 -0.000000639 22 6 0.000000326 -0.000000810 -0.000000477 23 6 0.000000980 0.000000181 -0.000000140 24 6 0.000001341 0.000000718 -0.000000169 25 6 0.000001282 0.000000133 -0.000000279 26 6 0.000000020 0.000000396 0.000000135 27 6 0.000000489 0.000001484 0.000000507 28 6 0.000000578 0.000001844 0.000000557 29 6 0.000000080 0.000001169 0.000000466 30 6 -0.000000464 0.000000097 0.000000189 31 6 -0.000000472 -0.000000265 -0.000000035 32 1 -0.000002813 0.000002923 0.000002007 33 1 -0.000002581 0.000000827 0.000001078 34 1 0.000000488 0.000000554 0.000000092 35 1 0.000000132 -0.000001758 -0.000000753 36 1 0.000000008 -0.000003319 -0.000001382 37 1 -0.000000262 -0.000002278 -0.000000849 38 1 0.000000042 -0.000001277 -0.000000530 39 1 0.000001840 0.000001540 0.000000124 40 1 0.000001528 0.000000534 -0.000000193 41 1 0.000000859 0.000002039 0.000000602 42 1 0.000000128 0.000001507 0.000000582 43 1 -0.000000822 -0.000000459 0.000000042 44 1 -0.000001879 -0.000000921 0.000000180 45 1 -0.000001473 -0.000000576 0.000000177 46 1 0.000002280 -0.000000196 -0.000000711 47 1 0.000002311 -0.000001617 -0.000001319 48 1 0.000001954 -0.000000620 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 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 0.000000159 RMS 0.000000030 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= 2.86D-11 DEPred=-7.07D-12 R=-4.05D+00 Trust test=-4.05D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.21358596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14949583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 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0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000120 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.163894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947466 6.664919 2 9 0 -2.011506 10.803140 2.889734 3 9 0 2.350434 9.529459 -0.057388 4 8 0 1.107024 8.410682 4.442220 5 7 0 1.134171 11.170701 5.057504 6 7 0 2.182721 10.901425 5.860909 7 7 0 2.701744 12.555605 4.412702 8 7 0 -0.483064 7.355955 6.490671 9 7 0 3.712689 4.224987 12.039364 10 6 0 3.095492 11.756033 5.439309 11 6 0 1.462217 12.152987 4.199062 12 6 0 -0.086748 10.392949 5.137922 13 6 0 -0.044993 9.172814 4.182699 14 6 0 -1.330246 8.307960 4.366118 15 6 0 -1.303578 7.079378 3.446962 16 6 0 -1.463252 7.860840 5.798747 17 6 0 -2.194707 7.255935 8.035820 18 6 0 -0.876002 7.013147 7.769670 19 6 0 2.938083 4.698283 11.320497 20 6 0 0.107474 6.424447 8.696819 21 6 0 -0.142997 6.372012 10.074297 22 6 0 0.779598 5.803816 10.938403 23 6 0 1.975769 5.285764 10.427671 24 6 0 2.242411 5.340248 9.055334 25 6 0 1.310181 5.907532 8.199281 26 6 0 0.061080 9.664470 2.744108 27 6 0 1.175293 9.353173 1.965817 28 6 0 1.265840 9.842490 0.671815 29 6 0 0.286640 10.641010 0.103423 30 6 0 -0.829850 10.957612 0.870881 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075916 11.808805 5.890945 33 1 0 0.774564 12.537131 3.457955 34 1 0 0.973776 7.975266 5.303791 35 1 0 -2.195501 8.928250 4.118768 36 1 0 -2.751223 7.051422 8.938373 37 1 0 -1.057095 6.792562 10.479344 38 1 0 0.584390 5.766355 12.004037 39 1 0 3.171406 4.937497 8.667883 40 1 0 1.505824 5.947223 7.134018 41 1 0 1.965608 8.736367 2.373620 42 1 0 0.400004 11.002635 -0.911415 43 1 0 -1.629126 11.578422 0.483679 44 1 0 -0.935015 11.038174 4.903693 45 1 0 -0.171304 10.052924 6.171594 46 1 0 -0.415650 6.478943 3.655554 47 1 0 -2.191445 6.465196 3.611193 48 1 0 -1.283118 7.386013 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828287 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660530 4.226026 4.800438 0.000000 5 N 5.455303 3.837918 5.507730 2.827900 0.000000 6 N 5.987600 5.140922 6.077553 3.061634 1.348119 7 N 7.641821 5.254074 5.409500 4.441216 2.188838 8 N 2.555509 5.214017 7.458546 2.799461 4.384257 9 N 9.343828 12.639393 13.278726 9.056828 10.180279 10 C 7.260396 5.787034 5.977158 4.017408 2.082106 11 C 6.584067 3.950086 5.078306 3.766979 1.345147 12 C 4.072502 2.987859 5.803164 2.416294 1.449831 13 C 4.022189 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882760 2.440620 3.840137 15 C 3.723265 3.831197 5.624516 2.928124 5.027464 16 C 1.734123 4.173736 7.184901 2.957838 4.272146 17 C 1.716959 6.252874 9.556528 5.014860 5.939461 18 C 2.539534 6.282292 8.832019 4.117939 5.355549 19 C 8.188716 11.525862 12.375050 8.027788 9.185390 20 C 3.984517 7.575307 9.555528 4.800609 6.068415 21 C 4.696665 8.645471 10.901271 6.118744 7.058810 22 C 6.071687 9.877478 11.715603 7.007378 7.969577 23 C 6.755366 10.156786 11.317499 6.807749 8.011209 24 C 6.293535 9.271118 10.030098 5.656632 7.155769 25 C 4.977567 7.949332 9.075961 4.519131 6.132104 26 C 5.240828 2.369259 3.620463 2.355752 2.961765 27 C 6.417440 3.621010 2.346358 2.650570 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584294 29 C 7.801856 3.615423 2.349607 4.946973 5.053889 30 C 6.868948 2.344342 3.607701 4.795080 4.629319 31 C 5.549088 1.353477 4.062833 3.679102 3.618573 32 H 8.065739 6.861147 6.599649 4.739237 3.123406 33 H 6.731974 3.330433 4.887442 4.255219 2.134246 34 H 4.165587 4.768276 5.749169 0.974498 3.208924 35 H 2.834426 2.249354 6.202198 3.358447 4.122685 36 H 2.452827 7.156019 10.634438 6.078573 6.864830 37 H 4.417730 8.637003 11.407216 6.614272 7.305211 38 H 6.771101 10.732120 12.757658 8.027869 8.818364 39 H 7.120635 9.729099 9.893961 5.846445 7.485854 40 H 4.918531 7.346121 8.078496 3.670620 5.633362 41 H 6.582506 4.511692 2.585901 2.263259 3.717593 42 H 8.834314 4.505986 2.589167 5.989950 6.016248 43 H 7.291842 2.556634 4.508647 5.761175 5.359284 44 H 4.094797 2.295672 6.138626 3.359553 2.079123 45 H 3.531320 3.836636 6.740430 2.705886 2.048143 46 H 4.207390 4.672464 5.544620 2.582439 5.136147 47 H 3.481057 4.401209 6.593699 3.918599 5.940818 48 H 4.619231 3.528219 4.881585 3.307314 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480331 6.441842 0.000000 9 N 9.224366 11.339629 7.628584 0.000000 10 C 1.319565 1.359512 5.768198 10.032862 0.000000 11 C 2.201651 1.320671 5.661017 11.374891 2.088868 12 C 2.435517 3.602599 3.348183 10.005468 3.474979 13 C 3.281340 4.363571 2.969785 10.016404 4.256141 14 C 4.615343 5.856758 2.477450 10.048909 5.712101 15 C 5.708718 6.853053 3.164475 10.350838 6.722526 16 C 4.747855 6.427218 1.301705 8.885668 6.006984 17 C 6.097680 8.073953 2.308075 7.753215 7.414779 18 C 5.302627 7.401915 1.381215 6.860045 6.610470 19 C 8.297990 10.464750 6.488041 1.157927 9.188307 20 C 5.691429 7.916754 2.466481 5.385890 6.925708 21 C 6.608872 8.853419 3.731777 4.830893 7.807599 22 C 7.330437 9.584679 4.877065 3.508253 8.428065 23 C 7.241118 9.463481 5.082471 2.596093 8.246327 24 C 6.413626 8.592229 4.250739 3.508556 7.413885 25 C 5.582856 7.776343 2.869321 4.832105 6.708930 26 C 3.968105 4.256287 4.434194 11.372071 4.565785 27 C 4.310885 4.309626 5.216640 11.585034 4.639617 28 C 5.374822 4.839117 6.565106 12.913736 5.453281 29 C 6.067254 5.297952 7.223640 13.977476 6.132259 30 C 5.829160 5.250737 6.683879 13.809341 6.075879 31 C 4.846878 4.747705 5.348167 12.568949 5.340553 32 H 2.099626 2.152036 6.400925 9.769815 1.080737 33 H 3.229958 2.150793 6.133807 12.303045 3.150014 34 H 3.214706 4.975884 1.978538 8.181331 4.337539 35 H 5.108551 6.101403 3.321216 10.943639 6.142864 36 H 6.974031 8.972880 3.350899 7.706299 8.280150 37 H 6.979191 9.173096 4.068960 5.637104 8.202559 38 H 8.164657 10.402186 5.836393 3.487595 9.234583 39 H 6.665211 8.738577 4.893295 3.488200 7.544659 40 H 5.159759 7.246137 2.520733 5.647900 6.256305 41 H 4.110449 4.391621 4.985143 10.808860 4.448985 42 H 7.003763 6.004661 8.298733 14.987764 6.940098 43 H 6.625942 5.928621 7.431464 14.701764 6.849221 44 H 3.264236 3.971107 4.035034 10.905892 4.128824 45 H 2.521490 4.196608 2.733615 9.136793 3.756165 46 H 5.583320 6.871481 2.968431 9.613104 6.584647 47 H 6.623796 7.853586 3.464594 10.531449 7.699783 48 H 6.029628 6.830787 4.169470 11.308883 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956861 2.518798 1.506663 2.483359 17 C 7.216296 4.762579 4.810637 3.914175 4.677915 18 C 6.680903 4.355695 4.268618 3.669747 4.344308 19 C 10.414683 8.933256 8.936908 8.922544 9.254937 20 C 7.408193 5.334086 5.287159 4.936561 5.475491 21 C 8.397307 6.367016 6.524188 6.143351 6.765270 22 C 9.284215 7.446897 7.594052 7.342827 7.879617 23 C 9.285367 7.636671 7.628388 7.536964 7.918425 24 C 8.402707 6.804475 6.607825 6.599995 6.859478 25 C 7.418260 5.607343 5.350841 5.237084 5.548828 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592863 3.568771 2.536965 3.623760 3.675423 28 C 4.221189 4.698789 3.806975 4.768890 4.683817 29 C 4.521318 5.054417 4.348111 5.121328 5.137438 30 C 4.214176 4.367915 3.843129 4.414491 4.679883 31 C 3.558521 3.090519 2.553830 3.112255 3.643527 32 H 3.132467 4.460881 5.181549 6.618731 7.568321 33 H 1.081515 2.856863 3.537734 4.810497 5.840023 34 H 4.348834 2.645263 1.931026 2.509668 3.071933 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138803 5.719148 5.868595 4.950109 5.679088 37 H 8.632673 6.514227 6.807179 6.304172 7.042543 38 H 10.123106 8.306584 8.554146 8.274261 8.860698 39 H 8.657655 7.268985 6.957012 7.080259 7.202163 40 H 6.864938 5.126906 4.638939 4.612769 4.771676 41 H 3.906268 3.820706 2.739666 3.875078 3.819065 42 H 5.344959 6.099437 5.431047 6.173118 6.106521 43 H 4.867299 5.044428 4.688195 5.085134 5.397076 44 H 2.736062 1.091209 2.188959 2.810564 4.234380 45 H 3.312029 1.091442 2.178590 2.765465 4.188991 46 H 6.001380 4.198218 2.769875 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861022 6.236331 5.758811 10.319622 6.777512 27 C 4.886750 7.252602 6.585456 10.596484 7.417820 28 C 6.136800 8.537811 7.935504 11.943772 8.799178 29 C 6.574814 8.974337 8.560634 12.967995 9.573816 30 C 5.854490 8.179339 7.946963 12.750333 9.092495 31 C 4.506586 6.813974 6.585663 11.490560 7.752112 32 H 6.802742 8.040511 7.144889 9.018549 7.253466 33 H 5.688130 7.593712 7.199282 11.311407 8.078095 34 H 2.489413 4.245079 3.229227 7.127262 3.829903 35 H 2.120821 4.259100 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673579 3.405810 40 H 3.776280 4.027394 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337317 9.863997 6.984303 42 H 7.639953 10.041081 9.638747 13.993083 10.647232 43 H 6.488288 8.720012 8.631025 13.624696 9.850630 44 H 3.342994 5.069751 4.941472 9.816847 6.063090 45 H 2.571648 3.923346 3.505808 8.053053 4.429483 46 H 2.756880 4.791188 4.174116 8.553924 5.068627 47 H 2.695085 4.494730 4.395859 9.426952 5.581244 48 H 3.437676 5.711744 5.399178 10.229334 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086659 9.048548 7.955418 6.740456 27 C 8.739145 9.657215 9.422714 8.216055 7.123672 28 C 10.121053 11.043104 10.790944 9.565943 8.494034 29 C 10.854826 11.875952 11.752527 10.585831 9.433788 30 C 10.305453 11.423962 11.461831 10.391286 9.153605 31 C 8.942491 10.082149 10.175681 9.154090 7.887114 32 H 8.053470 8.508962 8.218428 7.430836 6.913952 33 H 9.089918 10.064525 10.129273 9.234737 8.168149 34 H 5.155127 6.041667 5.872951 4.756766 3.573871 35 H 6.798195 8.069741 8.394608 7.545760 6.169694 36 H 2.924853 4.245390 5.261179 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130278 8.762106 7.500370 6.509241 42 H 11.934127 12.945655 12.796113 11.610046 10.478229 43 H 11.013412 12.183976 12.307550 11.286137 10.016438 44 H 7.009672 8.170442 8.489830 7.732950 6.498099 45 H 5.364793 6.456128 6.741656 6.029203 4.846709 46 H 6.425421 7.411093 7.280392 6.125319 4.893920 47 H 6.780601 7.934263 8.075958 7.110785 5.798528 48 H 7.825694 8.926541 8.915958 7.805388 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533503 5.463549 6.245177 7.015537 7.070510 33 H 3.044802 3.539018 3.907047 3.884099 3.429573 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021709 4.065966 36 H 7.287385 8.326590 9.605354 10.008500 9.167028 37 H 8.326587 9.166265 10.530229 11.147911 10.474819 38 H 10.060588 10.676155 12.062276 12.863729 12.365127 39 H 8.192039 8.270450 9.572212 10.686529 10.632265 40 H 5.930980 6.198390 7.549223 8.540919 8.353816 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917542 4.969183 4.034988 45 H 3.457247 4.471189 5.688342 6.113776 5.417536 46 H 3.347475 3.694253 4.800371 5.516670 5.290032 47 H 4.007625 4.731025 5.656755 5.990223 5.435535 48 H 2.667860 3.178201 3.938770 4.281104 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434412 4.966291 4.925182 0.000000 35 H 2.796647 7.125228 4.720380 3.515220 0.000000 36 H 7.805758 8.861678 8.518166 5.285763 5.201913 37 H 9.093295 8.518445 9.254997 5.684151 6.805443 38 H 11.009706 9.277491 10.904820 7.065706 8.938838 39 H 9.467729 7.466217 9.520643 5.037334 8.088525 40 H 7.143611 6.519873 7.581232 2.783121 5.628326 41 H 3.371841 5.124924 4.127975 3.185735 4.516325 42 H 3.388286 7.773953 4.646113 6.937072 6.028471 43 H 2.134547 7.863784 3.942482 6.556776 4.534101 44 H 2.799663 5.165072 2.694382 3.631111 2.580061 45 H 4.099122 4.604428 3.798657 2.526055 3.094570 46 H 4.288517 7.319738 6.177160 2.624151 3.062930 47 H 4.442088 8.545832 6.759370 3.894076 2.514813 48 H 3.111741 7.776598 5.647114 3.725563 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709141 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866672 10.172200 7.450041 5.536435 42 H 11.070711 12.230996 13.937773 11.671740 9.566035 43 H 9.655811 11.097072 13.091922 11.581372 9.260957 44 H 5.955790 7.009138 8.973046 8.261361 6.070406 45 H 4.829085 5.474605 7.277578 6.600967 4.538259 46 H 5.804378 6.861043 8.438306 6.353461 4.009301 47 H 5.388493 6.968890 8.867551 7.527560 5.133069 48 H 6.710695 8.105469 9.918248 8.070907 5.680730 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966492 4.506683 0.000000 45 H 4.552398 7.169196 6.066694 1.778074 0.000000 46 H 3.522742 6.479683 6.126827 4.755437 4.377614 47 H 4.896008 6.910712 6.020185 4.915415 4.848548 48 H 3.518282 5.183658 4.622084 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926820790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000037 -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 3.55D-15 for 2921. 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 3.55D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1361 256. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000059 -0.000002878 -0.000001213 2 9 -0.000000899 -0.000001370 -0.000000298 3 9 0.000001118 0.000002880 0.000000851 4 8 0.000000580 0.000000788 0.000000215 5 7 -0.000001863 0.000000829 0.000000817 6 7 -0.000002056 0.000001310 0.000001197 7 7 -0.000002905 0.000002236 0.000001767 8 7 0.000000523 -0.000000978 -0.000000648 9 7 0.000001382 0.000001210 0.000000185 10 6 -0.000002681 0.000002279 0.000001639 11 6 -0.000002552 0.000001155 0.000001192 12 6 -0.000001564 -0.000000334 0.000000282 13 6 -0.000000258 0.000000028 0.000000013 14 6 0.000000506 -0.000001093 -0.000000623 15 6 0.000001793 -0.000000804 -0.000000865 16 6 0.000000540 -0.000001566 -0.000000762 17 6 0.000000154 -0.000002560 -0.000001119 18 6 0.000000434 -0.000001541 -0.000000672 19 6 0.000000744 0.000000965 -0.000000233 20 6 0.000000632 -0.000000923 -0.000000698 21 6 0.000000155 -0.000001467 -0.000000470 22 6 0.000000503 -0.000000997 -0.000000481 23 6 0.000001192 0.000000098 -0.000000187 24 6 0.000001369 0.000000699 0.000000212 25 6 0.000001288 0.000000177 -0.000000325 26 6 -0.000000043 0.000000385 0.000000143 27 6 0.000000539 0.000001457 0.000000458 28 6 0.000000452 0.000001871 0.000000727 29 6 0.000000108 0.000001194 0.000000390 30 6 -0.000000409 0.000000104 0.000000203 31 6 -0.000000585 -0.000000217 0.000000098 32 1 -0.000002813 0.000002953 0.000002012 33 1 -0.000002575 0.000000834 0.000001051 34 1 0.000000479 0.000000534 0.000000078 35 1 0.000000134 -0.000001738 -0.000000754 36 1 0.000000022 -0.000003254 -0.000001368 37 1 -0.000000285 -0.000002288 -0.000000855 38 1 0.000000012 -0.000001276 -0.000000566 39 1 0.000001811 0.000001603 0.000000092 40 1 0.000001554 0.000000588 -0.000000199 41 1 0.000000858 0.000002018 0.000000589 42 1 0.000000112 0.000001508 0.000000597 43 1 -0.000000817 -0.000000460 0.000000040 44 1 -0.000001863 -0.000000909 0.000000185 45 1 -0.000001464 -0.000000579 0.000000164 46 1 0.000002311 -0.000000217 -0.000000719 47 1 0.000002324 -0.000001621 -0.000001325 48 1 0.000001945 -0.000000638 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 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 0.000000388 RMS 0.000000056 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= 4.41D-11 DEPred=-9.16D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.31970884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28673 0.71327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 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0.00001 -0.88286 D7 -2.98105 0.00000 0.00001 0.00000 0.00001 -2.98105 D8 0.00621 0.00000 -0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 0.00000 0.00000 -0.00000 0.00000 3.08472 D10 -0.00745 -0.00000 0.00000 -0.00000 0.00000 -0.00745 D11 -3.14034 0.00000 -0.00000 0.00000 0.00000 -3.14034 D12 -3.07920 -0.00000 -0.00000 0.00000 -0.00000 -3.07921 D13 0.07110 -0.00000 -0.00000 0.00000 -0.00000 0.07110 D14 -1.57202 0.00000 -0.00000 0.00000 0.00000 -1.57201 D15 2.57299 -0.00000 -0.00000 0.00000 -0.00000 2.57299 D16 0.52034 -0.00000 -0.00000 0.00000 0.00000 0.52034 D17 1.49285 0.00000 0.00001 -0.00000 0.00000 1.49285 D18 -0.64533 -0.00000 0.00000 -0.00000 0.00000 -0.64533 D19 -2.69798 0.00000 0.00001 -0.00000 0.00000 -2.69797 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 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13578 -0.00000 0.00000 -0.00000 0.00000 -3.13578 D24 0.00505 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.01134 D80 3.11193 0.00000 0.00000 0.00000 0.00000 3.11193 D81 -3.13252 -0.00000 -0.00000 0.00000 -0.00000 -3.13252 D82 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D83 0.00793 -0.00000 -0.00000 0.00000 -0.00000 0.00793 D84 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 -0.00000 -0.00000 -0.00000 3.13932 D87 -3.11652 0.00000 -0.00000 -0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 -0.00000 -0.00000 -0.00000 0.01585 D89 3.13871 -0.00000 -0.00000 0.00000 -0.00000 3.13871 D90 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00629 D92 -3.13148 0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D94 0.00304 -0.00000 0.00000 -0.00000 0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 -0.00000 -0.00000 0.00000 0.00000 3.14080 D97 -0.00019 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000093 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.753633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947500 6.664931 2 9 0 -2.011505 10.803134 2.889731 3 9 0 2.350440 9.529460 -0.057386 4 8 0 1.107027 8.410683 4.442222 5 7 0 1.134165 11.170708 5.057498 6 7 0 2.182719 10.901437 5.860900 7 7 0 2.701726 12.555625 4.412695 8 7 0 -0.483064 7.355947 6.490671 9 7 0 3.712681 4.224959 12.039358 10 6 0 3.095482 11.756053 5.439298 11 6 0 1.462201 12.152997 4.199057 12 6 0 -0.086749 10.392948 5.137921 13 6 0 -0.044991 9.172813 4.182699 14 6 0 -1.330242 8.307956 4.366118 15 6 0 -1.303569 7.079371 3.446967 16 6 0 -1.463248 7.860843 5.798750 17 6 0 -2.194698 7.255966 8.035831 18 6 0 -0.876000 7.013155 7.769674 19 6 0 2.938075 4.698261 11.320493 20 6 0 0.107474 6.424446 8.696821 21 6 0 -0.142998 6.372005 10.074299 22 6 0 0.779595 5.803803 10.938403 23 6 0 1.975764 5.285749 10.427669 24 6 0 2.242406 5.340237 9.055332 25 6 0 1.310179 5.907528 8.199282 26 6 0 0.061082 9.664467 2.744108 27 6 0 1.175296 9.353171 1.965818 28 6 0 1.265844 9.842489 0.671815 29 6 0 0.286644 10.641007 0.103423 30 6 0 -0.829847 10.957607 0.870880 31 6 0 -0.920227 10.467498 2.162847 32 1 0 4.075908 11.808831 5.890931 33 1 0 0.774543 12.537139 3.457953 34 1 0 0.973777 7.975263 5.303790 35 1 0 -2.195498 8.928243 4.118764 36 1 0 -2.751212 7.051471 8.938389 37 1 0 -1.057095 6.792555 10.479348 38 1 0 0.584386 5.766337 12.004036 39 1 0 3.171401 4.937485 8.667880 40 1 0 1.505823 5.947224 7.134019 41 1 0 1.965612 8.736367 2.373621 42 1 0 0.400009 11.002633 -0.911415 43 1 0 -1.629124 11.578416 0.483676 44 1 0 -0.935021 11.038168 4.903695 45 1 0 -0.171299 10.052923 6.171593 46 1 0 -0.415639 6.478939 3.655563 47 1 0 -2.191435 6.465187 3.611199 48 1 0 -1.283108 7.386002 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828273 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660525 4.226026 4.800438 0.000000 5 N 5.455279 3.837912 5.507727 2.827903 0.000000 6 N 5.987582 5.140917 6.077546 3.061636 1.348119 7 N 7.641796 5.254064 5.409501 4.441225 2.188838 8 N 2.555509 5.214020 7.458549 2.799465 4.384269 9 N 9.343829 12.639397 13.278729 9.056831 10.180301 10 C 7.260375 5.787026 5.977152 4.017414 2.082106 11 C 6.584040 3.950076 5.078310 3.766987 1.345147 12 C 4.072478 2.987858 5.803164 2.416293 1.449831 13 C 4.022179 2.863022 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723279 3.831201 5.624519 2.928122 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272144 17 C 1.716959 6.252864 9.556527 5.014857 5.939444 18 C 2.539534 6.282290 8.832020 4.117939 5.355549 19 C 8.188717 11.525866 12.375053 8.027792 9.185411 20 C 3.984518 7.575307 9.555530 4.800611 6.068424 21 C 4.696665 8.645475 10.901275 6.118747 7.058823 22 C 6.071687 9.877483 11.715607 7.007382 7.969594 23 C 6.755367 10.156789 11.317501 6.807753 8.011228 24 C 6.293536 9.271119 10.030099 5.656635 7.155786 25 C 4.977569 7.949332 9.075962 4.519132 6.132116 26 C 5.240821 2.369259 3.620463 2.355752 2.961763 27 C 6.417435 3.621010 2.346358 2.650570 3.586589 28 C 7.575747 4.072224 1.343901 4.036242 4.584290 29 C 7.801850 3.615423 2.349607 4.946974 5.053883 30 C 6.868939 2.344342 3.607701 4.795080 4.629312 31 C 5.549078 1.353477 4.062833 3.679102 3.618568 32 H 8.065721 6.861139 6.599640 4.739243 3.123406 33 H 6.731945 3.330422 4.887453 4.255228 2.134246 34 H 4.165582 4.768276 5.749169 0.974498 3.208934 35 H 2.834423 2.249354 6.202197 3.358447 4.122684 36 H 2.452826 7.156005 10.634437 6.078568 6.864808 37 H 4.417729 8.637009 11.407221 6.614277 7.305224 38 H 6.771101 10.732126 12.757662 8.027874 8.818383 39 H 7.120636 9.729099 9.893961 5.846446 7.485870 40 H 4.918533 7.346118 8.078496 3.670619 5.633370 41 H 6.582503 4.511691 2.585901 2.263260 3.717595 42 H 8.834309 4.505986 2.589167 5.989950 6.016242 43 H 7.291832 2.556634 4.508647 5.761175 5.359276 44 H 4.094762 2.295672 6.138631 3.359553 2.079123 45 H 3.531296 3.836639 6.740428 2.705882 2.048143 46 H 4.207405 4.672467 5.544625 2.582437 5.136147 47 H 3.481080 4.401213 6.593702 3.918598 5.940818 48 H 4.619243 3.528225 4.881588 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480348 6.441857 0.000000 9 N 9.224396 11.339665 7.628584 0.000000 10 C 1.319565 1.359512 5.768216 10.032901 0.000000 11 C 2.201651 1.320671 5.661029 11.374918 2.088868 12 C 2.435518 3.602599 3.348190 10.005478 3.474979 13 C 3.281340 4.363573 2.969788 10.016409 4.256142 14 C 4.615345 5.856759 2.477450 10.048908 5.712103 15 C 5.708719 6.853056 3.164467 10.350826 6.722529 16 C 4.747857 6.427218 1.301705 8.885667 6.006986 17 C 6.097669 8.073937 2.308074 7.753216 7.414767 18 C 5.302633 7.401919 1.381215 6.860045 6.610477 19 C 8.298019 10.464784 6.488041 1.157927 9.188344 20 C 5.691445 7.916769 2.466481 5.385890 6.925726 21 C 6.608892 8.853438 3.731780 4.830892 7.807622 22 C 7.330462 9.584704 4.877066 3.508253 8.428094 23 C 7.241144 9.463511 5.082471 2.596093 8.246360 24 C 6.413650 8.592257 4.250737 3.508555 7.413915 25 C 5.582874 7.776364 2.869318 4.832105 6.708954 26 C 3.968101 4.256286 4.434196 11.372075 4.565782 27 C 4.310880 4.309629 5.216642 11.585037 4.639614 28 C 5.374814 4.839116 6.565108 12.913739 5.453274 29 C 6.067245 5.297944 7.223642 13.977480 6.132248 30 C 5.829152 5.250726 6.683881 13.809345 6.075868 31 C 4.846872 4.747698 5.348169 12.568953 5.340546 32 H 2.099626 2.152036 6.400945 9.769862 1.080737 33 H 3.229959 2.150793 6.133816 12.303068 3.150014 34 H 3.214718 4.975899 1.978541 8.181335 4.337553 35 H 5.108553 6.101401 3.321217 10.943640 6.142865 36 H 6.974013 8.972856 3.350900 7.706302 8.280131 37 H 6.979210 9.173112 4.068964 5.637104 8.202579 38 H 8.164683 10.402212 5.836395 3.487596 9.234614 39 H 6.665235 8.738607 4.893292 3.488200 7.544692 40 H 5.159773 7.246154 2.520728 5.647899 6.256324 41 H 4.110447 4.391630 4.985145 10.808862 4.448987 42 H 7.003752 6.004651 8.298736 14.987768 6.940085 43 H 6.625932 5.928607 7.431466 14.701768 6.849208 44 H 3.264237 3.971107 4.035036 10.905899 4.128824 45 H 2.521489 4.196608 2.733622 9.136800 3.756164 46 H 5.583320 6.871486 2.968421 9.613088 6.584650 47 H 6.623797 7.853588 3.464584 10.531432 7.699786 48 H 6.029628 6.830790 4.169464 11.308871 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339671 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827248 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956856 2.518796 1.506663 2.483360 17 C 7.216277 4.762561 4.810631 3.914174 4.677923 18 C 6.680903 4.355691 4.268617 3.669747 4.344306 19 C 10.414708 8.933265 8.936913 8.922543 9.254925 20 C 7.408203 5.334089 5.287161 4.936560 5.475485 21 C 8.397321 6.367022 6.524192 6.143353 6.765265 22 C 9.284234 7.446905 7.594057 7.342828 7.879610 23 C 9.285389 7.636680 7.628392 7.536963 7.918415 24 C 8.402728 6.804482 6.607827 6.599993 6.859467 25 C 7.418274 5.607346 5.350842 5.237081 5.548818 26 C 3.205120 2.506567 1.523982 2.531170 3.006495 27 C 3.592868 3.568772 2.536965 3.623760 3.675425 28 C 4.221190 4.698788 3.806975 4.768891 4.683821 29 C 4.521313 5.054416 4.348111 5.121330 5.137443 30 C 4.214168 4.367914 3.843129 4.414492 4.679889 31 C 3.558515 3.090518 2.553830 3.112255 3.643531 32 H 3.132467 4.460882 5.181550 6.618734 7.568324 33 H 1.081515 2.856864 3.537737 4.810496 5.840026 34 H 4.348846 2.645266 1.931026 2.509665 3.071925 35 H 4.876910 2.762401 2.165313 1.092981 2.159902 36 H 8.138777 5.719125 5.868587 4.950109 5.679099 37 H 8.632684 6.514234 6.807185 6.304176 7.042541 38 H 10.123126 8.306593 8.554152 8.274263 8.860692 39 H 8.657676 7.268991 6.957013 7.080255 7.202150 40 H 6.864950 5.126906 4.638937 4.612765 4.771666 41 H 3.906278 3.820707 2.739666 3.875078 3.819065 42 H 5.344953 6.099436 5.431047 6.173120 6.106526 43 H 4.867288 5.044427 4.688195 5.085135 5.397082 44 H 2.736062 1.091209 2.188959 2.810561 4.234379 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001384 4.198216 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939362 3.765106 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722141 1.400446 26 C 3.861021 6.236326 5.758811 10.319626 6.777514 27 C 4.886750 7.252599 6.585457 10.596487 7.417822 28 C 6.136800 8.537809 7.935504 11.943776 8.799179 29 C 6.574814 8.974333 8.560635 12.967999 9.573818 30 C 5.854489 8.179333 7.946962 12.750337 9.092496 31 C 4.506584 6.813967 6.585662 11.490564 7.752113 32 H 6.802746 8.040502 7.144898 9.018593 7.253488 33 H 5.688126 7.593691 7.199280 11.311429 8.078102 34 H 2.489412 4.245076 3.229228 7.127266 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601516 2.936597 37 H 4.818112 2.734898 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185297 5.879614 4.636446 2.673579 3.405810 40 H 3.776277 4.027398 2.685768 4.597589 2.150692 41 H 4.924950 7.180556 6.337318 9.864000 6.984305 42 H 7.639953 10.041077 9.638747 13.993087 10.647234 43 H 6.488287 8.720005 8.631024 13.624700 9.850631 44 H 3.342984 5.069725 4.941463 9.816853 6.063088 45 H 2.571645 3.923327 3.505803 8.053061 4.429485 46 H 2.756881 4.791197 4.174114 8.553910 5.068619 47 H 2.695086 4.494743 4.395857 9.426936 5.581236 48 H 3.437677 5.711750 5.399176 10.229323 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086664 9.048552 7.955420 6.740457 27 C 8.739149 9.657219 9.422717 8.216056 7.123673 28 C 10.121057 11.043108 10.790947 9.565945 8.494035 29 C 10.854830 11.875956 11.752530 10.585833 9.433789 30 C 10.305457 11.423967 11.461835 10.391288 9.153605 31 C 8.942495 10.082153 10.175685 9.154092 7.887114 32 H 8.053497 8.508996 8.218467 7.430873 6.913980 33 H 9.089928 10.064540 10.129291 9.234754 8.168160 34 H 5.155131 6.041672 5.872954 4.756769 3.573872 35 H 6.798198 8.069744 8.394609 7.545759 6.169693 36 H 2.924850 4.245389 5.261182 5.279983 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326877 9.130282 8.762109 7.500372 6.509242 42 H 11.934131 12.945660 12.796116 11.610048 10.478230 43 H 11.013416 12.183981 12.307553 11.286138 10.016438 44 H 7.009674 8.170446 8.489834 7.732953 6.498098 45 H 5.364799 6.456136 6.741662 6.029207 4.846710 46 H 6.425413 7.411082 7.280380 6.125305 4.893908 47 H 6.780593 7.934252 8.075945 7.110770 5.798516 48 H 7.825689 8.926534 8.915948 7.805377 6.523548 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533500 5.463545 6.245169 7.015525 7.070497 33 H 3.044806 3.539028 3.907055 3.884100 3.429568 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969727 5.021709 4.065966 36 H 7.287378 8.326587 9.605351 10.008495 9.167020 37 H 8.326592 9.166271 10.530234 11.147916 10.474825 38 H 10.060594 10.676159 12.062281 12.863734 12.365133 39 H 8.192040 8.270451 9.572213 10.686529 10.632266 40 H 5.930978 6.198389 7.549222 8.540918 8.353814 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746470 3.990461 4.917547 4.969187 4.034991 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347478 3.694256 4.800375 5.516676 5.290038 47 H 4.007627 4.731026 5.656759 5.990229 5.435541 48 H 2.667863 3.178203 3.938774 4.281111 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376453 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966306 4.925193 0.000000 35 H 2.796646 7.125229 4.720375 3.515219 0.000000 36 H 7.805749 8.861661 8.518138 5.285759 5.201911 37 H 9.093300 8.518468 9.255005 5.684156 6.805450 38 H 11.009712 9.277527 10.904836 7.065711 8.938843 39 H 9.467730 7.466256 9.520662 5.037335 8.088523 40 H 7.143609 6.519896 7.581241 2.783119 5.628323 41 H 3.371841 5.124925 4.127988 3.185735 4.516324 42 H 3.388286 7.773938 4.646113 6.937072 6.028470 43 H 2.134547 7.863770 3.942472 6.556776 4.534100 44 H 2.799666 5.165072 2.694382 3.631113 2.580059 45 H 4.099123 4.604428 3.798656 2.526055 3.094575 46 H 4.288521 7.319742 6.177165 2.624141 3.062930 47 H 4.442092 8.545835 6.759372 3.894068 2.514813 48 H 3.111747 7.776599 5.647119 3.725555 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709137 2.464195 0.000000 39 H 6.294399 4.960129 4.302276 0.000000 40 H 4.753680 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866677 10.172205 7.450042 5.536435 42 H 11.070706 12.231001 13.937779 11.671741 9.566034 43 H 9.655801 11.097078 13.091928 11.581373 9.260955 44 H 5.955759 7.009139 8.973051 8.261364 6.070403 45 H 4.829060 5.474612 7.277587 6.600969 4.538257 46 H 5.804390 6.861039 8.438297 6.353444 4.009288 47 H 5.388510 6.968886 8.867541 7.527543 5.133056 48 H 6.710704 8.105468 9.918242 8.070893 5.680719 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966497 4.506686 0.000000 45 H 4.552395 7.169195 6.066695 1.778074 0.000000 46 H 3.522742 6.479690 6.126833 4.755435 4.377610 47 H 4.896008 6.910719 6.020192 4.915413 4.848548 48 H 3.518281 5.183665 4.622093 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927009766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000025 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 3.22D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3025 2460. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000042 -0.000002995 -0.000001271 2 9 -0.000000978 -0.000001324 -0.000000261 3 9 0.000001051 0.000002889 0.000000891 4 8 0.000000463 0.000000827 0.000000218 5 7 -0.000001989 0.000000711 0.000000908 6 7 -0.000002115 0.000001419 0.000001098 7 7 -0.000002797 0.000002116 0.000001720 8 7 0.000000619 -0.000000839 -0.000000457 9 7 0.000001298 0.000001244 0.000000167 10 6 -0.000002640 0.000002310 0.000001669 11 6 -0.000002564 0.000001170 0.000001253 12 6 -0.000001423 -0.000000252 0.000000309 13 6 -0.000000106 0.000000026 -0.000000012 14 6 0.000000530 -0.000001096 -0.000000617 15 6 0.000001851 -0.000000855 -0.000000862 16 6 0.000000426 -0.000001536 -0.000000769 17 6 0.000000185 -0.000002688 -0.000001160 18 6 0.000000470 -0.000001515 -0.000000743 19 6 0.000001132 0.000000767 0.000000004 20 6 0.000000617 -0.000000932 -0.000000566 21 6 0.000000201 -0.000001424 -0.000000676 22 6 0.000000378 -0.000000899 -0.000000457 23 6 0.000000967 0.000000207 -0.000000218 24 6 0.000001384 0.000000722 -0.000000075 25 6 0.000001156 0.000000168 -0.000000260 26 6 -0.000000035 0.000000408 0.000000177 27 6 0.000000504 0.000001480 0.000000464 28 6 0.000000514 0.000001851 0.000000647 29 6 0.000000073 0.000001187 0.000000456 30 6 -0.000000427 0.000000102 0.000000161 31 6 -0.000000470 -0.000000262 0.000000050 32 1 -0.000002821 0.000002940 0.000001996 33 1 -0.000002612 0.000000820 0.000001022 34 1 0.000000492 0.000000556 0.000000098 35 1 0.000000117 -0.000001738 -0.000000760 36 1 0.000000028 -0.000003310 -0.000001374 37 1 -0.000000274 -0.000002267 -0.000000863 38 1 0.000000052 -0.000001282 -0.000000545 39 1 0.000001830 0.000001572 0.000000132 40 1 0.000001529 0.000000567 -0.000000197 41 1 0.000000864 0.000002023 0.000000592 42 1 0.000000119 0.000001505 0.000000590 43 1 -0.000000808 -0.000000458 0.000000038 44 1 -0.000001850 -0.000000897 0.000000136 45 1 -0.000001486 -0.000000577 0.000000185 46 1 0.000002269 -0.000000203 -0.000000720 47 1 0.000002287 -0.000001631 -0.000001317 48 1 0.000001947 -0.000000611 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 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 0.000000137 RMS 0.000000023 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -3.32D-11 DEPred=-1.75D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.06007678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62485 0.37515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90236 0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.850119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947486 6.664926 2 9 0 -2.011505 10.803137 2.889732 3 9 0 2.350437 9.529459 -0.057388 4 8 0 1.107025 8.410681 4.442220 5 7 0 1.134169 11.170703 5.057500 6 7 0 2.182719 10.901430 5.860905 7 7 0 2.701736 12.555615 4.412700 8 7 0 -0.483065 7.355950 6.490671 9 7 0 3.712686 4.224974 12.039360 10 6 0 3.095486 11.756043 5.439306 11 6 0 1.462210 12.152991 4.199060 12 6 0 -0.086748 10.392947 5.137921 13 6 0 -0.044993 9.172812 4.182698 14 6 0 -1.330244 8.307957 4.366117 15 6 0 -1.303575 7.079374 3.446965 16 6 0 -1.463250 7.860842 5.798748 17 6 0 -2.194702 7.255954 8.035826 18 6 0 -0.876001 7.013152 7.769672 19 6 0 2.938079 4.698273 11.320495 20 6 0 0.107474 6.424447 8.696820 21 6 0 -0.142999 6.372006 10.074298 22 6 0 0.779596 5.803807 10.938402 23 6 0 1.975767 5.285757 10.427669 24 6 0 2.242410 5.340245 9.055333 25 6 0 1.310181 5.907533 8.199282 26 6 0 0.061081 9.664468 2.744107 27 6 0 1.175294 9.353171 1.965817 28 6 0 1.265842 9.842489 0.671815 29 6 0 0.286642 10.641009 0.103423 30 6 0 -0.829848 10.957610 0.870881 31 6 0 -0.920228 10.467500 2.162848 32 1 0 4.075911 11.808819 5.890942 33 1 0 0.774555 12.537133 3.457952 34 1 0 0.973776 7.975262 5.303789 35 1 0 -2.195500 8.928246 4.118766 36 1 0 -2.751217 7.051453 8.938383 37 1 0 -1.057097 6.792553 10.479346 38 1 0 0.584386 5.766341 12.004036 39 1 0 3.171406 4.937496 8.667882 40 1 0 1.505826 5.947229 7.134019 41 1 0 1.965609 8.736365 2.373619 42 1 0 0.400007 11.002635 -0.911415 43 1 0 -1.629124 11.578420 0.483678 44 1 0 -0.935018 11.038171 4.903694 45 1 0 -0.171301 10.052923 6.171593 46 1 0 -0.415646 6.478940 3.655558 47 1 0 -2.191441 6.465191 3.611196 48 1 0 -1.283115 7.386007 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828278 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660527 4.226026 4.800438 0.000000 5 N 5.455288 3.837914 5.507729 2.827902 0.000000 6 N 5.987588 5.140919 6.077551 3.061637 1.348119 7 N 7.641806 5.254070 5.409503 4.441222 2.188838 8 N 2.555509 5.214019 7.458548 2.799463 4.384263 9 N 9.343829 12.639394 13.278727 9.056829 10.180288 10 C 7.260382 5.787030 5.977158 4.017413 2.082106 11 C 6.584051 3.950081 5.078308 3.766984 1.345147 12 C 4.072487 2.987858 5.803164 2.416294 1.449831 13 C 4.022183 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723273 3.831199 5.624518 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252867 9.556528 5.014858 5.939450 18 C 2.539534 6.282290 8.832020 4.117939 5.355548 19 C 8.188716 11.525863 12.375051 8.027790 9.185399 20 C 3.984517 7.575307 9.555529 4.800610 6.068418 21 C 4.696665 8.645474 10.901274 6.118747 7.058818 22 C 6.071687 9.877481 11.715606 7.007381 7.969586 23 C 6.755367 10.156787 11.317500 6.807751 8.011217 24 C 6.293536 9.271117 10.030098 5.656632 7.155774 25 C 4.977568 7.949330 9.075961 4.519130 6.132106 26 C 5.240824 2.369259 3.620463 2.355752 2.961764 27 C 6.417437 3.621010 2.346358 2.650570 3.586589 28 C 7.575749 4.072224 1.343901 4.036242 4.584292 29 C 7.801853 3.615423 2.349607 4.946973 5.053886 30 C 6.868943 2.344342 3.607701 4.795079 4.629315 31 C 5.549082 1.353477 4.062833 3.679102 3.618570 32 H 8.065727 6.861143 6.599650 4.739243 3.123406 33 H 6.731957 3.330427 4.887446 4.255223 2.134246 34 H 4.165584 4.768276 5.749169 0.974498 3.208929 35 H 2.834424 2.249354 6.202197 3.358447 4.122684 36 H 2.452826 7.156010 10.634438 6.078570 6.864815 37 H 4.417730 8.637008 11.407221 6.614276 7.305221 38 H 6.771101 10.732124 12.757661 8.027873 8.818375 39 H 7.120636 9.729096 9.893959 5.846443 7.485857 40 H 4.918533 7.346117 8.078494 3.670616 5.633360 41 H 6.582504 4.511692 2.585901 2.263260 3.717595 42 H 8.834311 4.505986 2.589167 5.989950 6.016244 43 H 7.291836 2.556634 4.508647 5.761175 5.359279 44 H 4.094777 2.295671 6.138628 3.359553 2.079123 45 H 3.531305 3.836637 6.740429 2.705884 2.048143 46 H 4.207400 4.672466 5.544622 2.582438 5.136147 47 H 3.481071 4.401212 6.593701 3.918598 5.940818 48 H 4.619237 3.528223 4.881588 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480340 6.441850 0.000000 9 N 9.224379 11.339644 7.628584 0.000000 10 C 1.319565 1.359512 5.768208 10.032879 0.000000 11 C 2.201651 1.320671 5.661023 11.374902 2.088868 12 C 2.435518 3.602599 3.348187 10.005472 3.474979 13 C 3.281341 4.363573 2.969787 10.016406 4.256143 14 C 4.615345 5.856759 2.477450 10.048908 5.712103 15 C 5.708719 6.853056 3.164471 10.350833 6.722530 16 C 4.747856 6.427218 1.301705 8.885667 6.006985 17 C 6.097671 8.073942 2.308074 7.753216 7.414770 18 C 5.302629 7.401916 1.381215 6.860045 6.610472 19 C 8.298003 10.464765 6.488041 1.157927 9.188323 20 C 5.691436 7.916761 2.466481 5.385890 6.925716 21 C 6.608882 8.853430 3.731779 4.830892 7.807611 22 C 7.330450 9.584692 4.877066 3.508253 8.428080 23 C 7.241129 9.463494 5.082471 2.596092 8.246342 24 C 6.413635 8.592239 4.250737 3.508555 7.413896 25 C 5.582861 7.776350 2.869319 4.832105 6.708938 26 C 3.968105 4.256288 4.434195 11.372073 4.565786 27 C 4.310885 4.309630 5.216642 11.585035 4.639619 28 C 5.374820 4.839119 6.565107 12.913737 5.453280 29 C 6.067251 5.297949 7.223641 13.977477 6.132255 30 C 5.829156 5.250732 6.683880 13.809342 6.075875 31 C 4.846876 4.747702 5.348168 12.568950 5.340550 32 H 2.099626 2.152036 6.400936 9.769835 1.080737 33 H 3.229959 2.150793 6.133812 12.303055 3.150014 34 H 3.214713 4.975893 1.978540 8.181333 4.337548 35 H 5.108552 6.101402 3.321217 10.943639 6.142865 36 H 6.974017 8.972864 3.350899 7.706301 8.280136 37 H 6.979203 9.173107 4.068963 5.637104 8.202572 38 H 8.164672 10.402201 5.836394 3.487595 9.234600 39 H 6.665218 8.738586 4.893293 3.488200 7.544670 40 H 5.159759 7.246140 2.520730 5.647899 6.256309 41 H 4.110451 4.391629 4.985144 10.808861 4.448990 42 H 7.003758 6.004657 8.298735 14.987765 6.940093 43 H 6.625937 5.928615 7.431465 14.701765 6.849215 44 H 3.264236 3.971107 4.035035 10.905894 4.128824 45 H 2.521489 4.196608 2.733618 9.136795 3.756164 46 H 5.583321 6.871485 2.968426 9.613097 6.584650 47 H 6.623797 7.853588 3.464589 10.531441 7.699786 48 H 6.029630 6.830791 4.169467 11.308878 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827247 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483360 17 C 7.216284 4.762568 4.810633 3.914175 4.677920 18 C 6.680902 4.355692 4.268617 3.669747 4.344307 19 C 10.414694 8.933260 8.936910 8.922543 9.254931 20 C 7.408197 5.334087 5.287160 4.936561 5.475488 21 C 8.397315 6.367021 6.524191 6.143353 6.765268 22 C 9.284225 7.446902 7.594056 7.342828 7.879613 23 C 9.285377 7.636675 7.628390 7.536963 7.918421 24 C 8.402714 6.804476 6.607825 6.599994 6.859473 25 C 7.418263 5.607342 5.350840 5.237082 5.548824 26 C 3.205120 2.506567 1.523982 2.531170 3.006494 27 C 3.592866 3.568772 2.536965 3.623760 3.675424 28 C 4.221189 4.698788 3.806975 4.768891 4.683820 29 C 4.521315 5.054416 4.348111 5.121329 5.137442 30 C 4.214172 4.367914 3.843129 4.414492 4.679887 31 C 3.558518 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460882 5.181551 6.618734 7.568325 33 H 1.081515 2.856864 3.537735 4.810496 5.840024 34 H 4.348840 2.645265 1.931026 2.509666 3.071928 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138786 5.719133 5.868590 4.950109 5.679095 37 H 8.632682 6.514233 6.807184 6.304175 7.042542 38 H 10.123118 8.306590 8.554150 8.274262 8.860695 39 H 8.657660 7.268985 6.957010 7.080257 7.202157 40 H 6.864938 5.126901 4.638935 4.612766 4.771672 41 H 3.906274 3.820707 2.739667 3.875078 3.819065 42 H 5.344956 6.099436 5.431046 6.173119 6.106524 43 H 4.867293 5.044427 4.688195 5.085135 5.397080 44 H 2.736062 1.091209 2.188959 2.810562 4.234379 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001382 4.198217 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765106 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722141 1.400446 26 C 3.861021 6.236328 5.758811 10.319624 6.777513 27 C 4.886750 7.252600 6.585457 10.596485 7.417821 28 C 6.136800 8.537810 7.935504 11.943774 8.799179 29 C 6.574814 8.974335 8.560635 12.967997 9.573817 30 C 5.854490 8.179336 7.946962 12.750334 9.092495 31 C 4.506585 6.813970 6.585663 11.490562 7.752112 32 H 6.802744 8.040503 7.144892 9.018568 7.253476 33 H 5.688128 7.593699 7.199280 11.311417 8.078098 34 H 2.489412 4.245077 3.229227 7.127264 3.829904 35 H 2.120821 4.259099 4.328716 9.803632 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734899 2.724663 4.588570 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673579 3.405810 40 H 3.776278 4.027397 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863999 6.984304 42 H 7.639953 10.041079 9.638747 13.993085 10.647233 43 H 6.488288 8.720008 8.631025 13.624697 9.850631 44 H 3.342988 5.069736 4.941467 9.816849 6.063089 45 H 2.571646 3.923334 3.505804 8.053056 4.429483 46 H 2.756881 4.791194 4.174116 8.553918 5.068624 47 H 2.695086 4.494738 4.395858 9.426944 5.581240 48 H 3.437677 5.711748 5.399178 10.229329 6.521004 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086662 9.048550 7.955418 6.740455 27 C 8.739148 9.657218 9.422715 8.216054 7.123672 28 C 10.121056 11.043107 10.790946 9.565943 8.494033 29 C 10.854829 11.875955 11.752529 10.585831 9.433788 30 C 10.305456 11.423965 11.461833 10.391286 9.153604 31 C 8.942494 10.082152 10.175683 9.154090 7.887113 32 H 8.053484 8.508979 8.218445 7.430851 6.913962 33 H 9.089924 10.064534 10.129280 9.234742 8.168151 34 H 5.155130 6.041671 5.872953 4.756766 3.573870 35 H 6.798197 8.069743 8.394609 7.545759 6.169693 36 H 2.924851 4.245390 5.261181 5.279982 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130281 8.762107 7.500370 6.509241 42 H 11.934130 12.945658 12.796115 11.610046 10.478229 43 H 11.013415 12.183979 12.307551 11.286136 10.016437 44 H 7.009674 8.170445 8.489831 7.732950 6.498096 45 H 5.364797 6.456133 6.741658 6.029203 4.846706 46 H 6.425418 7.411088 7.280387 6.125313 4.893916 47 H 6.780596 7.934257 8.075952 7.110778 5.798523 48 H 7.825692 8.926538 8.915954 7.805383 6.523553 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533504 5.463551 6.245177 7.015534 7.070505 33 H 3.044803 3.539022 3.907049 3.884098 3.429569 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287380 8.326588 9.605352 10.008497 9.167023 37 H 8.326592 9.166270 10.530234 11.147915 10.474824 38 H 10.060592 10.676158 12.062280 12.863733 12.365131 39 H 8.192038 8.270448 9.572210 10.686527 10.632263 40 H 5.930976 6.198387 7.549220 8.540917 8.353813 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034989 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347476 3.694254 4.800373 5.516673 5.290035 47 H 4.007627 4.731026 5.656758 5.990227 5.435540 48 H 2.667862 3.178203 3.938773 4.281109 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376458 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966301 4.925187 0.000000 35 H 2.796647 7.125229 4.720377 3.515219 0.000000 36 H 7.805752 8.861664 8.518149 5.285760 5.201911 37 H 9.093299 8.518459 9.255004 5.684156 6.805448 38 H 11.009711 9.277510 10.904830 7.065710 8.938841 39 H 9.467727 7.466231 9.520648 5.037332 8.088523 40 H 7.143607 6.519879 7.581231 2.783116 5.628324 41 H 3.371841 5.124930 4.127981 3.185735 4.516324 42 H 3.388286 7.773948 4.646111 6.937072 6.028471 43 H 2.134547 7.863778 3.942475 6.556776 4.534101 44 H 2.799664 5.165071 2.694382 3.631113 2.580059 45 H 4.099122 4.604427 3.798657 2.526056 3.094572 46 H 4.288519 7.319742 6.177162 2.624145 3.062930 47 H 4.442091 8.545835 6.759371 3.894071 2.514813 48 H 3.111745 7.776602 5.647117 3.725559 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294398 4.960129 4.302276 0.000000 40 H 4.753678 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866677 10.172204 7.450039 5.536433 42 H 11.070708 12.231000 13.937777 11.671739 9.566032 43 H 9.655804 11.097077 13.091926 11.581371 9.260954 44 H 5.955771 7.009141 8.973050 8.261359 6.070400 45 H 4.829069 5.474612 7.277584 6.600964 4.538253 46 H 5.804386 6.861042 8.438302 6.353454 4.009297 47 H 5.388503 6.968887 8.867545 7.527553 5.133065 48 H 6.710700 8.105469 9.918245 8.070901 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506683 0.000000 45 H 4.552397 7.169195 6.066694 1.778074 0.000000 46 H 3.522742 6.479687 6.126830 4.755436 4.377612 47 H 4.896008 6.910717 6.020190 4.915414 4.848548 48 H 3.518282 5.183663 4.622090 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927296431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000010 -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 3.11D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2419 2194. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000017 -0.000002889 -0.000001232 2 9 -0.000000985 -0.000001325 -0.000000279 3 9 0.000001049 0.000002904 0.000000904 4 8 0.000000474 0.000000863 0.000000233 5 7 -0.000001968 0.000000626 0.000000972 6 7 -0.000002181 0.000001456 0.000001064 7 7 -0.000002760 0.000002196 0.000001816 8 7 0.000000575 -0.000000991 -0.000000468 9 7 0.000001299 0.000001202 0.000000158 10 6 -0.000002614 0.000002278 0.000001588 11 6 -0.000002636 0.000001117 0.000001256 12 6 -0.000001325 -0.000000183 0.000000280 13 6 -0.000000130 -0.000000007 0.000000017 14 6 0.000000524 -0.000001115 -0.000000647 15 6 0.000001821 -0.000000854 -0.000000878 16 6 0.000000454 -0.000001545 -0.000000738 17 6 0.000000214 -0.000002619 -0.000001125 18 6 0.000000506 -0.000001512 -0.000000801 19 6 0.000001122 0.000000800 0.000000013 20 6 0.000000603 -0.000000903 -0.000000573 21 6 0.000000196 -0.000001428 -0.000000679 22 6 0.000000334 -0.000000856 -0.000000450 23 6 0.000001003 0.000000177 -0.000000204 24 6 0.000001361 0.000000713 -0.000000121 25 6 0.000001188 0.000000177 -0.000000265 26 6 -0.000000016 0.000000397 0.000000134 27 6 0.000000498 0.000001483 0.000000494 28 6 0.000000532 0.000001847 0.000000617 29 6 0.000000076 0.000001188 0.000000453 30 6 -0.000000441 0.000000095 0.000000183 31 6 -0.000000485 -0.000000275 0.000000021 32 1 -0.000002820 0.000002935 0.000001995 33 1 -0.000002615 0.000000856 0.000001015 34 1 0.000000478 0.000000548 0.000000089 35 1 0.000000123 -0.000001745 -0.000000759 36 1 0.000000024 -0.000003286 -0.000001365 37 1 -0.000000263 -0.000002268 -0.000000854 38 1 0.000000044 -0.000001286 -0.000000532 39 1 0.000001836 0.000001553 0.000000126 40 1 0.000001533 0.000000555 -0.000000183 41 1 0.000000864 0.000002035 0.000000599 42 1 0.000000125 0.000001507 0.000000586 43 1 -0.000000817 -0.000000463 0.000000038 44 1 -0.000001876 -0.000000926 0.000000165 45 1 -0.000001483 -0.000000582 0.000000177 46 1 0.000002288 -0.000000203 -0.000000711 47 1 0.000002302 -0.000001626 -0.000001318 48 1 0.000001952 -0.000000621 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 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 0.000000202 RMS 0.000000039 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= 5.91D-12 DEPred=-3.85D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.85688490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14949582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84153 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 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D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.507353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947562 6.664951 2 9 0 -2.011506 10.803120 2.889724 3 9 0 2.350454 9.529467 -0.057380 4 8 0 1.107036 8.410689 4.442226 5 7 0 1.134150 11.170723 5.057489 6 7 0 2.182714 10.901463 5.860882 7 7 0 2.701687 12.555663 4.412679 8 7 0 -0.483063 7.355932 6.490669 9 7 0 3.712662 4.224903 12.039347 10 6 0 3.095463 11.756091 5.439275 11 6 0 1.462166 12.153020 4.199050 12 6 0 -0.086754 10.392947 5.137919 13 6 0 -0.044987 9.172811 4.182699 14 6 0 -1.330233 8.307947 4.366117 15 6 0 -1.303547 7.079355 3.446977 16 6 0 -1.463241 7.860848 5.798753 17 6 0 -2.194681 7.256024 8.035851 18 6 0 -0.875993 7.013169 7.769682 19 6 0 2.938059 4.698216 11.320487 20 6 0 0.107474 6.424444 8.696825 21 6 0 -0.142993 6.372007 10.074304 22 6 0 0.779594 5.803791 10.938404 23 6 0 1.975754 5.285718 10.427666 24 6 0 2.242391 5.340201 9.055328 25 6 0 1.310169 5.907507 8.199281 26 6 0 0.061087 9.664464 2.744107 27 6 0 1.175305 9.353173 1.965820 28 6 0 1.265854 9.842491 0.671818 29 6 0 0.286651 10.641004 0.103423 30 6 0 -0.829843 10.957599 0.870876 31 6 0 -0.920225 10.467489 2.162844 32 1 0 4.075891 11.808880 5.890901 33 1 0 0.774496 12.537157 3.457953 34 1 0 0.973782 7.975259 5.303789 35 1 0 -2.195492 8.928227 4.118755 36 1 0 -2.751191 7.051559 8.938419 37 1 0 -1.057082 6.792570 10.479357 38 1 0 0.584388 5.766329 12.004038 39 1 0 3.171377 4.937434 8.667872 40 1 0 1.505811 5.947198 7.134017 41 1 0 1.965623 8.736372 2.373626 42 1 0 0.400017 11.002631 -0.911415 43 1 0 -1.629122 11.578404 0.483671 44 1 0 -0.935037 11.038156 4.903700 45 1 0 -0.171293 10.052921 6.171592 46 1 0 -0.415613 6.478932 3.655581 47 1 0 -2.191408 6.465166 3.611209 48 1 0 -1.283083 7.385978 2.398801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828244 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660516 4.226026 4.800438 0.000000 5 N 5.455233 3.837902 5.507722 2.827909 0.000000 6 N 5.987547 5.140907 6.077527 3.061637 1.348119 7 N 7.641749 5.254045 5.409497 4.441238 2.188839 8 N 2.555509 5.214024 7.458553 2.799472 4.384291 9 N 9.343830 12.639408 13.278736 9.056840 10.180347 10 C 7.260337 5.787011 5.977133 4.017421 2.082106 11 C 6.583987 3.950059 5.078315 3.767001 1.345147 12 C 4.072430 2.987858 5.803164 2.416293 1.449831 13 C 4.022160 2.863021 4.882992 1.405468 2.479370 14 C 2.842628 2.978214 5.882762 2.440620 3.840138 15 C 3.723307 3.831209 5.624525 2.928119 5.027465 16 C 1.734122 4.173729 7.184904 2.957839 4.272140 17 C 1.716959 6.252845 9.556526 5.014851 5.939413 18 C 2.539534 6.282285 8.832022 4.117940 5.355550 19 C 8.188717 11.525876 12.375061 8.027800 9.185454 20 C 3.984518 7.575309 9.555534 4.800615 6.068442 21 C 4.696664 8.645478 10.901278 6.118750 7.058838 22 C 6.071687 9.877489 11.715611 7.007387 7.969619 23 C 6.755368 10.156797 11.317508 6.807761 8.011265 24 C 6.293538 9.271127 10.030109 5.656646 7.155830 25 C 4.977570 7.949337 9.075970 4.519142 6.132151 26 C 5.240805 2.369259 3.620463 2.355752 2.961759 27 C 6.417427 3.621010 2.346358 2.650570 3.586586 28 C 7.575740 4.072224 1.343901 4.036243 4.584284 29 C 7.801840 3.615424 2.349607 4.946974 5.053873 30 C 6.868923 2.344342 3.607701 4.795080 4.629300 31 C 5.549058 1.353477 4.062834 3.679102 3.618559 32 H 8.065688 6.861124 6.599614 4.739247 3.123405 33 H 6.731887 3.330402 4.887475 4.255246 2.134247 34 H 4.165573 4.768276 5.749167 0.974498 3.208952 35 H 2.834419 2.249354 6.202194 3.358447 4.122684 36 H 2.452825 7.155980 10.634435 6.078561 6.864765 37 H 4.417729 8.637011 11.407222 6.614277 7.305228 38 H 6.771100 10.732132 12.757665 8.027877 8.818404 39 H 7.120638 9.729108 9.893973 5.846460 7.485923 40 H 4.918536 7.346123 8.078507 3.670634 5.633410 41 H 6.582498 4.511691 2.585902 2.263260 3.717597 42 H 8.834299 4.505986 2.589167 5.989951 6.016230 43 H 7.291814 2.556634 4.508647 5.761175 5.359262 44 H 4.094695 2.295676 6.138640 3.359554 2.079124 45 H 3.531249 3.836645 6.740424 2.705875 2.048143 46 H 4.207434 4.672474 5.544634 2.582431 5.136147 47 H 3.481126 4.401222 6.593709 3.918594 5.940819 48 H 4.619267 3.528238 4.881594 3.307308 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480378 6.441885 0.000000 9 N 9.224458 11.339740 7.628583 0.000000 10 C 1.319565 1.359512 5.768247 10.032980 0.000000 11 C 2.201651 1.320671 5.661050 11.374974 2.088868 12 C 2.435518 3.602599 3.348202 10.005500 3.474979 13 C 3.281339 4.363577 2.969796 10.016419 4.256142 14 C 4.615348 5.856760 2.477448 10.048905 5.712106 15 C 5.708717 6.853060 3.164451 10.350801 6.722529 16 C 4.747861 6.427217 1.301705 8.885667 6.006990 17 C 6.097647 8.073907 2.308074 7.753217 7.414745 18 C 5.302644 7.401926 1.381215 6.860045 6.610490 19 C 8.298079 10.464853 6.488041 1.157927 9.188418 20 C 5.691475 7.916798 2.466481 5.385890 6.925761 21 C 6.608919 8.853463 3.731782 4.830893 7.807653 22 C 7.330500 9.584743 4.877068 3.508254 8.428140 23 C 7.241198 9.463569 5.082471 2.596092 8.246425 24 C 6.413711 8.592324 4.250735 3.508555 7.413988 25 C 5.582924 7.776417 2.869316 4.832105 6.709012 26 C 3.968092 4.256282 4.434202 11.372085 4.565772 27 C 4.310867 4.309630 5.216647 11.585045 4.639603 28 C 5.374796 4.839108 6.565113 12.913748 5.453254 29 C 6.067225 5.297925 7.223647 13.977489 6.132223 30 C 5.829134 5.250704 6.683886 13.809355 6.075845 31 C 4.846859 4.747682 5.348174 12.568963 5.340529 32 H 2.099626 2.152036 6.400979 9.769956 1.080737 33 H 3.229959 2.150793 6.133834 12.303118 3.150013 34 H 3.214738 4.975926 1.978547 8.181343 4.337578 35 H 5.108556 6.101397 3.321219 10.943642 6.142865 36 H 6.973981 8.972812 3.350900 7.706305 8.280096 37 H 6.979225 9.173122 4.068968 5.637104 8.202597 38 H 8.164718 10.402247 5.836397 3.487597 9.234656 39 H 6.665305 8.738689 4.893289 3.488200 7.544779 40 H 5.159827 7.246214 2.520724 5.647898 6.256388 41 H 4.110437 4.391641 4.985150 10.808870 4.448983 42 H 7.003731 6.004630 8.298740 14.987777 6.940057 43 H 6.625914 5.928580 7.431470 14.701779 6.849182 44 H 3.264238 3.971107 4.035037 10.905915 4.128825 45 H 2.521490 4.196607 2.733635 9.136818 3.756164 46 H 5.583317 6.871493 2.968401 9.613056 6.584651 47 H 6.623798 7.853591 3.464563 10.531397 7.699787 48 H 6.029625 6.830794 4.169451 11.308846 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339675 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827252 3.914047 2.551042 1.534591 0.000000 16 C 5.435053 2.956847 2.518794 1.506663 2.483361 17 C 7.216242 4.762526 4.810618 3.914174 4.677938 18 C 6.680904 4.355683 4.268615 3.669746 4.344302 19 C 10.414760 8.933286 8.936923 8.922541 9.254902 20 C 7.408222 5.334093 5.287164 4.936559 5.475472 21 C 8.397336 6.367026 6.524195 6.143354 6.765256 22 C 9.284261 7.446915 7.594063 7.342828 7.879596 23 C 9.285433 7.636697 7.628401 7.536961 7.918394 24 C 8.402779 6.804502 6.607838 6.599989 6.859442 25 C 7.418314 5.607362 5.350850 5.237078 5.548796 26 C 3.205121 2.506568 1.523982 2.531171 3.006499 27 C 3.592875 3.568772 2.536965 3.623761 3.675429 28 C 4.221191 4.698788 3.806975 4.768893 4.683828 29 C 4.521304 5.054416 4.348111 5.121332 5.137453 30 C 4.214153 4.367914 3.843128 4.414494 4.679900 31 C 3.558503 3.090519 2.553830 3.112257 3.643540 32 H 3.132467 4.460881 5.181549 6.618737 7.568324 33 H 1.081515 2.856865 3.537744 4.810495 5.840033 34 H 4.348869 2.645272 1.931027 2.509660 3.071908 35 H 4.876905 2.762404 2.165313 1.092981 2.159902 36 H 8.138728 5.719082 5.868571 4.950109 5.679118 37 H 8.632687 6.514231 6.807186 6.304179 7.042539 38 H 10.123150 8.306601 8.554156 8.274264 8.860680 39 H 8.657740 7.269017 6.957025 7.080250 7.202119 40 H 6.864996 5.126925 4.638948 4.612760 4.771639 41 H 3.906293 3.820708 2.739666 3.875078 3.819065 42 H 5.344943 6.099435 5.431046 6.173122 6.106538 43 H 4.867267 5.044426 4.688195 5.085137 5.397094 44 H 2.736062 1.091209 2.188960 2.810555 4.234377 45 H 3.312028 1.091442 2.178588 2.765469 4.188988 46 H 6.001391 4.198212 2.769874 2.164876 1.091994 47 H 6.785709 4.710401 3.502151 2.169643 1.092016 48 H 5.788089 4.239792 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430108 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535416 1.474245 4.227964 0.000000 21 C 4.715934 3.024269 2.501931 3.721214 1.401047 22 C 5.973090 4.402285 3.774171 2.455046 2.421081 23 C 6.315442 5.195711 4.263968 1.438165 2.789798 24 C 5.539914 4.939365 3.765107 2.455004 2.421152 25 C 4.155704 3.758881 2.487238 3.722141 1.400446 26 C 3.861019 6.236316 5.758810 10.319636 6.777517 27 C 4.886750 7.252594 6.585458 10.596495 7.417826 28 C 6.136801 8.537804 7.935505 11.943784 8.799183 29 C 6.574814 8.974326 8.560635 12.968008 9.573821 30 C 5.854488 8.179322 7.946960 12.750346 9.092499 31 C 4.506582 6.813953 6.585660 11.490574 7.752115 32 H 6.802752 8.040485 7.144916 9.018682 7.253530 33 H 5.688117 7.593651 7.199275 11.311474 8.078116 34 H 2.489409 4.245070 3.229228 7.127275 3.829910 35 H 2.120821 4.259097 4.328717 9.803636 5.703622 36 H 3.488734 1.079879 2.209929 6.601518 2.936598 37 H 4.818115 2.734893 2.724664 4.588570 2.160816 38 H 6.861878 5.068425 4.649419 2.673551 3.405616 39 H 6.185295 5.879617 4.636446 2.673580 3.405810 40 H 3.776275 4.027403 2.685769 4.597588 2.150692 41 H 4.924951 7.180554 6.337320 9.864008 6.984309 42 H 7.639953 10.041071 9.638748 13.993096 10.647237 43 H 6.488285 8.719992 8.631022 13.624710 9.850633 44 H 3.342964 5.069674 4.941443 9.816866 6.063082 45 H 2.571638 3.923288 3.505793 8.053077 4.429487 46 H 2.756882 4.791213 4.174109 8.553879 5.068603 47 H 2.695089 4.494766 4.395853 9.426903 5.581219 48 H 3.437678 5.711763 5.399173 10.229300 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038265 9.086669 9.048560 7.955429 6.740464 27 C 8.739151 9.657223 9.422724 8.216066 7.123681 28 C 10.121060 11.043112 10.790955 9.565954 8.494042 29 C 10.854833 11.875961 11.752538 10.585842 9.433796 30 C 10.305460 11.423972 11.461843 10.391296 9.153611 31 C 8.942498 10.082159 10.175693 9.154101 7.887120 32 H 8.053536 8.509052 8.218544 7.430958 6.914047 33 H 9.089937 10.064561 10.129328 9.234798 8.168194 34 H 5.155135 6.041678 5.872963 4.756779 3.573881 35 H 6.798204 8.069749 8.394612 7.545760 6.169692 36 H 2.924846 4.245387 5.261184 5.279989 4.283670 37 H 1.084666 2.135834 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392126 2.145328 1.083807 41 H 8.326879 9.130285 8.762116 7.500381 6.509251 42 H 11.934134 12.945665 12.796124 11.610057 10.478237 43 H 11.013419 12.183986 12.307561 11.286147 10.016444 44 H 7.009667 8.170446 8.489844 7.732966 6.498105 45 H 5.364800 6.456143 6.741676 6.029223 4.846721 46 H 6.425400 7.411063 7.280352 6.125273 4.893880 47 H 6.780581 7.934233 8.075916 7.110735 5.798485 48 H 7.825681 8.926521 8.915928 7.805353 6.523527 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533488 5.463530 6.245144 7.015495 7.070471 33 H 3.044815 3.539049 3.907072 3.884104 3.429560 34 H 3.199750 3.616807 5.002701 5.884060 5.638983 35 H 2.742964 4.022186 4.969725 5.021707 4.065964 36 H 7.287364 8.326580 9.605344 10.008485 9.167004 37 H 8.326594 9.166272 10.530235 11.147918 10.474827 38 H 10.060598 10.676163 12.062284 12.863738 12.365138 39 H 8.192052 8.270462 9.572224 10.686541 10.632276 40 H 5.930987 6.198400 7.549232 8.540927 8.353822 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746477 3.990470 4.917556 4.969197 4.035000 45 H 3.457247 4.471185 5.688338 6.113775 5.417539 46 H 3.347482 3.694262 4.800385 5.516688 5.290049 47 H 4.007631 4.731030 5.656766 5.990240 5.435553 48 H 2.667869 3.178206 3.938782 4.281124 3.911068 31 32 33 34 35 31 C 0.000000 32 H 6.376434 0.000000 33 H 2.972022 4.165192 0.000000 34 H 4.434412 4.966330 4.925215 0.000000 35 H 2.796645 7.125230 4.720367 3.515217 0.000000 36 H 7.805731 8.861632 8.518084 5.285752 5.201907 37 H 9.093302 8.518492 9.255002 5.684159 6.805458 38 H 11.009717 9.277579 10.904853 7.065716 8.938849 39 H 9.467740 7.466357 9.520719 5.037346 8.088521 40 H 7.143616 6.519967 7.581281 2.783132 5.628319 41 H 3.371841 5.124915 4.128015 3.185733 4.516321 42 H 3.388286 7.773904 4.646115 6.937071 6.028469 43 H 2.134547 7.863742 3.942455 6.556775 4.534099 44 H 2.799674 5.165073 2.694381 3.631115 2.580056 45 H 4.099126 4.604428 3.798656 2.526056 3.094585 46 H 4.288529 7.319741 6.177176 2.624119 3.062930 47 H 4.442100 8.545836 6.759375 3.894051 2.514814 48 H 3.111760 7.776595 5.647130 3.725540 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304684 0.000000 38 H 4.709133 2.464194 0.000000 39 H 6.294406 4.960129 4.302277 0.000000 40 H 4.753688 4.298182 4.959721 2.479202 0.000000 41 H 8.257326 8.866678 10.172207 7.450054 5.536447 42 H 11.070696 12.231003 13.937783 11.671752 9.566042 43 H 9.655782 11.097080 13.091933 11.581383 9.260961 44 H 5.955697 7.009126 8.973050 8.261382 6.070412 45 H 4.829014 5.474609 7.277592 6.600989 4.538270 46 H 5.804413 6.861032 8.438279 6.353407 4.009256 47 H 5.388542 6.968884 8.867525 7.527501 5.133020 48 H 6.710721 8.105467 9.918231 8.070863 5.680695 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484786 5.966506 4.506693 0.000000 45 H 4.552390 7.169194 6.066698 1.778073 0.000000 46 H 3.522744 6.479703 6.126845 4.755431 4.377602 47 H 4.896008 6.910731 6.020205 4.915409 4.848547 48 H 3.518279 5.183679 4.622110 4.442303 4.752117 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359007 0.0722492 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927601937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000049 0.000014 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2581 2509. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2864 2409. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000183 -0.000003116 -0.000001282 2 9 -0.000001050 -0.000001284 -0.000000204 3 9 0.000000976 0.000002899 0.000000937 4 8 0.000000209 0.000000895 0.000000213 5 7 -0.000002015 0.000000844 0.000000826 6 7 -0.000001980 0.000001304 0.000000976 7 7 -0.000003027 0.000001962 0.000001456 8 7 0.000000649 -0.000000759 -0.000000513 9 7 0.000001132 0.000001311 0.000000118 10 6 -0.000002637 0.000002338 0.000002026 11 6 -0.000002514 0.000001352 0.000001209 12 6 -0.000001449 -0.000000365 0.000000349 13 6 0.000000143 0.000000081 -0.000000098 14 6 0.000000543 -0.000001188 -0.000000564 15 6 0.000002032 -0.000000931 -0.000000868 16 6 0.000000334 -0.000001468 -0.000000803 17 6 0.000000081 -0.000002741 -0.000001138 18 6 0.000000393 -0.000001448 -0.000000815 19 6 0.000001486 0.000000624 0.000000080 20 6 0.000000675 -0.000000993 -0.000000395 21 6 0.000000273 -0.000001405 -0.000000775 22 6 0.000000540 -0.000000974 -0.000000560 23 6 0.000000642 0.000000331 -0.000000160 24 6 0.000001438 0.000000724 -0.000000046 25 6 0.000001031 0.000000153 -0.000000210 26 6 -0.000000050 0.000000431 0.000000335 27 6 0.000000496 0.000001534 0.000000392 28 6 0.000000545 0.000001830 0.000000595 29 6 0.000000046 0.000001165 0.000000559 30 6 -0.000000440 0.000000090 0.000000041 31 6 -0.000000339 -0.000000308 0.000000081 32 1 -0.000002789 0.000002952 0.000002006 33 1 -0.000002571 0.000000696 0.000001114 34 1 0.000000564 0.000000578 0.000000146 35 1 0.000000093 -0.000001734 -0.000000758 36 1 0.000000071 -0.000003342 -0.000001370 37 1 -0.000000320 -0.000002236 -0.000000903 38 1 0.000000079 -0.000001312 -0.000000591 39 1 0.000001808 0.000001589 0.000000184 40 1 0.000001480 0.000000601 -0.000000240 41 1 0.000000880 0.000002031 0.000000585 42 1 0.000000120 0.000001504 0.000000587 43 1 -0.000000786 -0.000000458 0.000000025 44 1 -0.000001778 -0.000000827 0.000000011 45 1 -0.000001491 -0.000000542 0.000000228 46 1 0.000002151 -0.000000170 -0.000000737 47 1 0.000002197 -0.000001656 -0.000001303 48 1 0.000001944 -0.000000562 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003342 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 0.000000361 RMS 0.000000082 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= 2.96D-11 DEPred=-1.51D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04889 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-9.72805080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29211 0.70789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84153 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 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-0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000021 0.000004 NO Predicted change in Energy=-3.748317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947510 6.664934 2 9 0 -2.011507 10.803130 2.889729 3 9 0 2.350444 9.529464 -0.057384 4 8 0 1.107029 8.410686 4.442223 5 7 0 1.134161 11.170712 5.057497 6 7 0 2.182717 10.901443 5.860896 7 7 0 2.701718 12.555633 4.412692 8 7 0 -0.483063 7.355944 6.490670 9 7 0 3.712676 4.224946 12.039356 10 6 0 3.095477 11.756062 5.439294 11 6 0 1.462193 12.153003 4.199056 12 6 0 -0.086751 10.392949 5.137921 13 6 0 -0.044990 9.172813 4.182699 14 6 0 -1.330239 8.307954 4.366117 15 6 0 -1.303563 7.079368 3.446969 16 6 0 -1.463246 7.860844 5.798750 17 6 0 -2.194695 7.255976 8.035834 18 6 0 -0.875998 7.013157 7.769676 19 6 0 2.938071 4.698250 11.320492 20 6 0 0.107474 6.424446 8.696822 21 6 0 -0.142994 6.372012 10.074301 22 6 0 0.779597 5.803806 10.938404 23 6 0 1.975761 5.285742 10.427668 24 6 0 2.242400 5.340223 9.055331 25 6 0 1.310174 5.907518 8.199281 26 6 0 0.061083 9.664467 2.744108 27 6 0 1.175299 9.353173 1.965819 28 6 0 1.265847 9.842491 0.671816 29 6 0 0.286645 10.641007 0.103423 30 6 0 -0.829847 10.957605 0.870878 31 6 0 -0.920227 10.467496 2.162846 32 1 0 4.075903 11.808842 5.890926 33 1 0 0.774533 12.537143 3.457953 34 1 0 0.973779 7.975263 5.303790 35 1 0 -2.195496 8.928239 4.118762 36 1 0 -2.751208 7.051485 8.938394 37 1 0 -1.057087 6.792569 10.479350 38 1 0 0.584391 5.766345 12.004038 39 1 0 3.171391 4.937463 8.667877 40 1 0 1.505816 5.947208 7.134017 41 1 0 1.965615 8.736371 2.373623 42 1 0 0.400010 11.002632 -0.911416 43 1 0 -1.629125 11.578412 0.483674 44 1 0 -0.935025 11.038167 4.903696 45 1 0 -0.171299 10.052924 6.171593 46 1 0 -0.415632 6.478938 3.655567 47 1 0 -2.191428 6.465182 3.611200 48 1 0 -1.283101 7.385997 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828267 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660523 4.226026 4.800438 0.000000 5 N 5.455271 3.837911 5.507726 2.827904 0.000000 6 N 5.987575 5.140915 6.077541 3.061635 1.348119 7 N 7.641788 5.254062 5.409499 4.441226 2.188838 8 N 2.555509 5.214021 7.458550 2.799466 4.384273 9 N 9.343829 12.639401 13.278731 9.056834 10.180312 10 C 7.260368 5.787024 5.977147 4.017414 2.082106 11 C 6.584030 3.950074 5.078310 3.766989 1.345147 12 C 4.072469 2.987859 5.803164 2.416293 1.449831 13 C 4.022176 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723284 3.831202 5.624520 2.928122 5.027464 16 C 1.734123 4.173733 7.184903 2.957839 4.272143 17 C 1.716959 6.252860 9.556527 5.014856 5.939439 18 C 2.539534 6.282289 8.832020 4.117939 5.355550 19 C 8.188716 11.525869 12.375055 8.027794 9.185421 20 C 3.984517 7.575308 9.555531 4.800612 6.068428 21 C 4.696665 8.645474 10.901274 6.118746 7.058822 22 C 6.071687 9.877483 11.715606 7.007382 7.969596 23 C 6.755367 10.156792 11.317503 6.807755 8.011236 24 C 6.293536 9.271123 10.030104 5.656640 7.155800 25 C 4.977569 7.949335 9.075966 4.519137 6.132128 26 C 5.240818 2.369259 3.620463 2.355752 2.961763 27 C 6.417434 3.621010 2.346358 2.650570 3.586588 28 C 7.575746 4.072224 1.343901 4.036242 4.584289 29 C 7.801848 3.615423 2.349607 4.946974 5.053882 30 C 6.868936 2.344342 3.607701 4.795080 4.629310 31 C 5.549074 1.353477 4.062833 3.679102 3.618567 32 H 8.065715 6.861137 6.599634 4.739242 3.123406 33 H 6.731934 3.330419 4.887456 4.255231 2.134246 34 H 4.165581 4.768276 5.749168 0.974498 3.208937 35 H 2.834422 2.249354 6.202196 3.358447 4.122684 36 H 2.452826 7.156001 10.634437 6.078567 6.864800 37 H 4.417730 8.637006 11.407218 6.614273 7.305217 38 H 6.771101 10.732125 12.757660 8.027872 8.818382 39 H 7.120636 9.729104 9.893968 5.846453 7.485889 40 H 4.918533 7.346123 8.078502 3.670628 5.633388 41 H 6.582502 4.511691 2.585901 2.263260 3.717595 42 H 8.834307 4.505986 2.589167 5.989950 6.016240 43 H 7.291829 2.556634 4.508647 5.761175 5.359274 44 H 4.094750 2.295673 6.138632 3.359554 2.079124 45 H 3.531288 3.836640 6.740427 2.705881 2.048143 46 H 4.207411 4.672468 5.544627 2.582436 5.136147 47 H 3.481089 4.401214 6.593704 3.918597 5.940818 48 H 4.619247 3.528227 4.881589 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480353 6.441862 0.000000 9 N 9.224411 11.339682 7.628584 0.000000 10 C 1.319565 1.359512 5.768221 10.032918 0.000000 11 C 2.201651 1.320671 5.661033 11.374931 2.088868 12 C 2.435518 3.602599 3.348192 10.005484 3.474979 13 C 3.281340 4.363574 2.969790 10.016412 4.256142 14 C 4.615345 5.856759 2.477449 10.048907 5.712103 15 C 5.708718 6.853056 3.164464 10.350821 6.722528 16 C 4.747858 6.427218 1.301705 8.885667 6.006987 17 C 6.097665 8.073932 2.308074 7.753216 7.414763 18 C 5.302635 7.401920 1.381215 6.860045 6.610479 19 C 8.298033 10.464800 6.488041 1.157927 9.188360 20 C 5.691451 7.916775 2.466481 5.385890 6.925733 21 C 6.608892 8.853439 3.731779 4.830892 7.807623 22 C 7.330466 9.584708 4.877066 3.508253 8.428099 23 C 7.241156 9.463523 5.082471 2.596092 8.246374 24 C 6.413668 8.592276 4.250737 3.508555 7.413936 25 C 5.582890 7.776380 2.869319 4.832105 6.708971 26 C 3.968099 4.256285 4.434198 11.372078 4.565780 27 C 4.310877 4.309628 5.216643 11.585040 4.639611 28 C 5.374810 4.839113 6.565109 12.913742 5.453269 29 C 6.067241 5.297940 7.223643 13.977483 6.132243 30 C 5.829149 5.250722 6.683882 13.809348 6.075864 31 C 4.846870 4.747695 5.348170 12.568956 5.340543 32 H 2.099626 2.152036 6.400950 9.769883 1.080737 33 H 3.229959 2.150793 6.133820 12.303080 3.150014 34 H 3.214720 4.975904 1.978542 8.181337 4.337557 35 H 5.108553 6.101400 3.321218 10.943641 6.142865 36 H 6.974008 8.972849 3.350900 7.706302 8.280125 37 H 6.979204 9.173105 4.068963 5.637104 8.202574 38 H 8.164684 10.402213 5.836395 3.487596 9.234615 39 H 6.665259 8.738633 4.893293 3.488200 7.544720 40 H 5.159795 7.246177 2.520729 5.647899 6.256348 41 H 4.110444 4.391630 4.985146 10.808865 4.448984 42 H 7.003748 6.004647 8.298737 14.987771 6.940080 43 H 6.625929 5.928603 7.431467 14.701771 6.849204 44 H 3.264237 3.971107 4.035037 10.905904 4.128824 45 H 2.521490 4.196608 2.733625 9.136806 3.756165 46 H 5.583319 6.871487 2.968417 9.613081 6.584649 47 H 6.623797 7.853588 3.464580 10.531424 7.699785 48 H 6.029627 6.830790 4.169461 11.308866 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339671 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827248 3.914048 2.551043 1.534591 0.000000 16 C 5.435057 2.956855 2.518796 1.506663 2.483360 17 C 7.216271 4.762555 4.810628 3.914174 4.677926 18 C 6.680904 4.355690 4.268617 3.669747 4.344305 19 C 10.414720 8.933271 8.936916 8.922542 9.254920 20 C 7.408207 5.334090 5.287162 4.936560 5.475482 21 C 8.397320 6.367020 6.524191 6.143352 6.765264 22 C 9.284236 7.446905 7.594057 7.342827 7.879607 23 C 9.285399 7.636685 7.628395 7.536963 7.918411 24 C 8.402743 6.804490 6.607832 6.599993 6.859461 25 C 7.418287 5.607354 5.350846 5.237081 5.548813 26 C 3.205120 2.506567 1.523982 2.531171 3.006496 27 C 3.592868 3.568772 2.536965 3.623760 3.675426 28 C 4.221189 4.698788 3.806975 4.768892 4.683822 29 C 4.521312 5.054416 4.348111 5.121330 5.137445 30 C 4.214166 4.367914 3.843129 4.414492 4.679890 31 C 3.558513 3.090519 2.553830 3.112256 3.643533 32 H 3.132467 4.460881 5.181549 6.618734 7.568323 33 H 1.081515 2.856864 3.537738 4.810496 5.840027 34 H 4.348850 2.645267 1.931026 2.509664 3.071922 35 H 4.876909 2.762402 2.165313 1.092981 2.159902 36 H 8.138769 5.719118 5.868584 4.950109 5.679102 37 H 8.632677 6.514227 6.807182 6.304175 7.042542 38 H 10.123125 8.306591 8.554150 8.274262 8.860690 39 H 8.657698 7.269003 6.957019 7.080255 7.202142 40 H 6.864968 5.126918 4.638945 4.612765 4.771658 41 H 3.906279 3.820707 2.739666 3.875078 3.819065 42 H 5.344952 6.099436 5.431046 6.173120 6.106528 43 H 4.867285 5.044428 4.688195 5.085135 5.397083 44 H 2.736062 1.091209 2.188959 2.810560 4.234379 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001385 4.198216 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939362 3.765106 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722141 1.400446 26 C 3.861020 6.236324 5.758811 10.319629 6.777515 27 C 4.886750 7.252598 6.585457 10.596489 7.417823 28 C 6.136800 8.537808 7.935504 11.943778 8.799180 29 C 6.574814 8.974332 8.560634 12.968001 9.573819 30 C 5.854489 8.179331 7.946962 12.750339 9.092497 31 C 4.506584 6.813965 6.585662 11.490567 7.752113 32 H 6.802747 8.040499 7.144901 9.018612 7.253496 33 H 5.688124 7.593684 7.199279 11.311439 8.078105 34 H 2.489411 4.245075 3.229228 7.127269 3.829907 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734898 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185297 5.879613 4.636445 2.673580 3.405810 40 H 3.776278 4.027397 2.685768 4.597589 2.150692 41 H 4.924950 7.180556 6.337319 9.864003 6.984306 42 H 7.639953 10.041076 9.638747 13.993089 10.647234 43 H 6.488287 8.720003 8.631024 13.624703 9.850632 44 H 3.342981 5.069717 4.941460 9.816858 6.063088 45 H 2.571644 3.923320 3.505802 8.053066 4.429486 46 H 2.756881 4.791200 4.174113 8.553903 5.068616 47 H 2.695087 4.494747 4.395856 9.426929 5.581233 48 H 3.437677 5.711752 5.399176 10.229318 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086664 9.048554 7.955424 6.740461 27 C 8.739147 9.657218 9.422719 8.216061 7.123677 28 C 10.121056 11.043108 10.790949 9.565949 8.494039 29 C 10.854829 11.875956 11.752533 10.585837 9.433793 30 C 10.305456 11.423967 11.461837 10.391292 9.153609 31 C 8.942494 10.082153 10.175687 9.154096 7.887118 32 H 8.053499 8.509002 8.218483 7.430896 6.913999 33 H 9.089926 10.064542 10.129299 9.234767 8.168172 34 H 5.155130 6.041672 5.872957 4.756773 3.573877 35 H 6.798199 8.069744 8.394610 7.545760 6.169693 36 H 2.924850 4.245389 5.261181 5.279983 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130281 8.762111 7.500376 6.509247 42 H 11.934130 12.945659 12.796119 11.610052 10.478234 43 H 11.013415 12.183981 12.307556 11.286142 10.016442 44 H 7.009670 8.170444 8.489838 7.732960 6.498104 45 H 5.364796 6.456136 6.741667 6.029215 4.846717 46 H 6.425411 7.411079 7.280374 6.125297 4.893901 47 H 6.780592 7.934250 8.075938 7.110761 5.798507 48 H 7.825688 8.926531 8.915944 7.805371 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533497 5.463541 6.245163 7.015519 7.070493 33 H 3.044807 3.539031 3.907058 3.884101 3.429567 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022188 4.969727 5.021708 4.065965 36 H 7.287376 8.326586 9.605350 10.008493 9.167017 37 H 8.326589 9.166267 10.530231 11.147913 10.474822 38 H 10.060592 10.676158 12.062279 12.863733 12.365132 39 H 8.192047 8.270457 9.572219 10.686536 10.632272 40 H 5.930985 6.198396 7.549229 8.540924 8.353820 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746471 3.990462 4.917548 4.969189 4.034993 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347478 3.694257 4.800377 5.516678 5.290040 47 H 4.007628 4.731027 5.656760 5.990230 5.435543 48 H 2.667864 3.178204 3.938775 4.281113 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376449 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966309 4.925197 0.000000 35 H 2.796646 7.125229 4.720374 3.515218 0.000000 36 H 7.805745 8.861656 8.518129 5.285758 5.201910 37 H 9.093297 8.518464 9.254998 5.684154 6.805450 38 H 11.009711 9.277530 10.904835 7.065710 8.938843 39 H 9.467736 7.466287 9.520681 5.037341 8.088524 40 H 7.143615 6.519921 7.581258 2.783128 5.628324 41 H 3.371841 5.124921 4.127992 3.185734 4.516323 42 H 3.388286 7.773932 4.646114 6.937071 6.028470 43 H 2.134547 7.863766 3.942470 6.556776 4.534100 44 H 2.799668 5.165072 2.694381 3.631114 2.580058 45 H 4.099124 4.604428 3.798656 2.526056 3.094576 46 H 4.288522 7.319740 6.177167 2.624137 3.062930 47 H 4.442093 8.545834 6.759372 3.894065 2.514813 48 H 3.111749 7.776597 5.647121 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294398 4.960129 4.302276 0.000000 40 H 4.753679 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866674 10.172203 7.450048 5.536442 42 H 11.070704 12.230998 13.937777 11.671747 9.566040 43 H 9.655798 11.097075 13.091927 11.581379 9.260960 44 H 5.955748 7.009131 8.973048 8.261374 6.070412 45 H 4.829052 5.474605 7.277584 6.600981 4.538268 46 H 5.804394 6.861039 8.438294 6.353435 4.009279 47 H 5.388515 6.968888 8.867540 7.527531 5.133045 48 H 6.710707 8.105468 9.918240 8.070886 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484780 5.966498 4.506687 0.000000 45 H 4.552394 7.169195 6.066695 1.778073 0.000000 46 H 3.522743 6.479692 6.126835 4.755435 4.377609 47 H 4.896009 6.910721 6.020193 4.915412 4.848548 48 H 3.518281 5.183667 4.622095 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926747444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000036 -0.000008 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 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000188 -0.000002932 -0.000001246 2 9 -0.000000987 -0.000001328 -0.000000251 3 9 0.000001046 0.000002900 0.000000904 4 8 0.000000404 0.000000848 0.000000246 5 7 -0.000002046 0.000000886 0.000000676 6 7 -0.000001832 0.000001229 0.000001319 7 7 -0.000003183 0.000002045 0.000001650 8 7 0.000000559 -0.000000977 -0.000000687 9 7 0.000001224 0.000001250 0.000000101 10 6 -0.000002653 0.000002339 0.000001716 11 6 -0.000002334 0.000001446 0.000001130 12 6 -0.000001605 -0.000000473 0.000000290 13 6 -0.000000079 0.000000000 0.000000017 14 6 0.000000528 -0.000001161 -0.000000547 15 6 0.000001907 -0.000000866 -0.000000877 16 6 0.000000372 -0.000001455 -0.000000840 17 6 0.000000147 -0.000002576 -0.000001115 18 6 0.000000404 -0.000001550 -0.000000595 19 6 0.000001373 0.000000657 0.000000200 20 6 0.000000674 -0.000000951 -0.000000545 21 6 0.000000201 -0.000001416 -0.000000689 22 6 0.000000279 -0.000000855 -0.000000447 23 6 0.000000846 0.000000253 -0.000000263 24 6 0.000001413 0.000000715 -0.000000186 25 6 0.000001124 0.000000193 -0.000000269 26 6 -0.000000036 0.000000400 0.000000227 27 6 0.000000541 0.000001492 0.000000422 28 6 0.000000505 0.000001851 0.000000645 29 6 0.000000078 0.000001183 0.000000475 30 6 -0.000000429 0.000000094 0.000000136 31 6 -0.000000477 -0.000000248 0.000000035 32 1 -0.000002820 0.000002933 0.000002015 33 1 -0.000002547 0.000000743 0.000001145 34 1 0.000000522 0.000000564 0.000000081 35 1 0.000000124 -0.000001746 -0.000000752 36 1 0.000000053 -0.000003276 -0.000001363 37 1 -0.000000267 -0.000002267 -0.000000872 38 1 0.000000066 -0.000001300 -0.000000536 39 1 0.000001843 0.000001553 0.000000147 40 1 0.000001525 0.000000574 -0.000000198 41 1 0.000000865 0.000002035 0.000000594 42 1 0.000000120 0.000001508 0.000000593 43 1 -0.000000806 -0.000000466 0.000000035 44 1 -0.000001825 -0.000000862 0.000000118 45 1 -0.000001458 -0.000000550 0.000000196 46 1 0.000002232 -0.000000189 -0.000000731 47 1 0.000002275 -0.000001633 -0.000001317 48 1 0.000001946 -0.000000612 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 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 0.000000261 RMS 0.000000055 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= -5.23D-11 DEPred=-3.75D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.08726228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64648 0.35352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25557 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 -0.00000 0.00000 0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A41 2.15803 0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 -0.00000 0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 0.00000 2.24749 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 2.11064 -0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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=-8.964935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947530 6.664941 2 9 0 -2.011506 10.803126 2.889726 3 9 0 2.350449 9.529463 -0.057381 4 8 0 1.107032 8.410688 4.442226 5 7 0 1.134156 11.170718 5.057493 6 7 0 2.182715 10.901455 5.860890 7 7 0 2.701703 12.555649 4.412685 8 7 0 -0.483063 7.355940 6.490671 9 7 0 3.712669 4.224925 12.039352 10 6 0 3.095470 11.756079 5.439286 11 6 0 1.462181 12.153012 4.199052 12 6 0 -0.086753 10.392950 5.137920 13 6 0 -0.044989 9.172813 4.182700 14 6 0 -1.330237 8.307952 4.366118 15 6 0 -1.303557 7.079364 3.446973 16 6 0 -1.463244 7.860846 5.798752 17 6 0 -2.194690 7.255994 8.035842 18 6 0 -0.875996 7.013162 7.769679 19 6 0 2.938066 4.698233 11.320489 20 6 0 0.107474 6.424444 8.696824 21 6 0 -0.142992 6.372011 10.074303 22 6 0 0.779598 5.803800 10.938404 23 6 0 1.975758 5.285730 10.427667 24 6 0 2.242395 5.340210 9.055329 25 6 0 1.310171 5.907510 8.199280 26 6 0 0.061086 9.664466 2.744108 27 6 0 1.175302 9.353173 1.965821 28 6 0 1.265851 9.842489 0.671818 29 6 0 0.286649 10.641003 0.103423 30 6 0 -0.829845 10.957600 0.870877 31 6 0 -0.920226 10.467492 2.162845 32 1 0 4.075897 11.808865 5.890916 33 1 0 0.774517 12.537148 3.457950 34 1 0 0.973781 7.975263 5.303792 35 1 0 -2.195494 8.928235 4.118761 36 1 0 -2.751202 7.051513 8.938404 37 1 0 -1.057082 6.792573 10.479354 38 1 0 0.584392 5.766340 12.004038 39 1 0 3.171383 4.937446 8.667873 40 1 0 1.505811 5.947200 7.134016 41 1 0 1.965619 8.736371 2.373626 42 1 0 0.400014 11.002628 -0.911416 43 1 0 -1.629123 11.578406 0.483671 44 1 0 -0.935030 11.038164 4.903696 45 1 0 -0.171297 10.052925 6.171593 46 1 0 -0.415625 6.478936 3.655574 47 1 0 -2.191420 6.465177 3.611204 48 1 0 -1.283093 7.385991 2.398799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828259 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660520 4.226026 4.800438 0.000000 5 N 5.455257 3.837906 5.507724 2.827907 0.000000 6 N 5.987566 5.140912 6.077535 3.061637 1.348120 7 N 7.641774 5.254054 5.409499 4.441233 2.188838 8 N 2.555509 5.214022 7.458550 2.799468 4.384282 9 N 9.343829 12.639405 13.278732 9.056836 10.180331 10 C 7.260357 5.787018 5.977142 4.017419 2.082106 11 C 6.584014 3.950067 5.078312 3.766995 1.345147 12 C 4.072455 2.987858 5.803164 2.416293 1.449831 13 C 4.022170 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882762 2.440620 3.840138 15 C 3.723293 3.831204 5.624522 2.928121 5.027465 16 C 1.734122 4.173731 7.184903 2.957839 4.272143 17 C 1.716959 6.252855 9.556526 5.014854 5.939431 18 C 2.539534 6.282288 8.832021 4.117939 5.355552 19 C 8.188717 11.525873 12.375056 8.027796 9.185438 20 C 3.984518 7.575309 9.555531 4.800613 6.068437 21 C 4.696665 8.645476 10.901274 6.118746 7.058830 22 C 6.071687 9.877486 11.715606 7.007383 7.969607 23 C 6.755367 10.156795 11.317504 6.807757 8.011252 24 C 6.293537 9.271126 10.030105 5.656643 7.155817 25 C 4.977569 7.949337 9.075967 4.519140 6.132142 26 C 5.240813 2.369259 3.620463 2.355752 2.961761 27 C 6.417431 3.621010 2.346358 2.650570 3.586586 28 C 7.575744 4.072224 1.343901 4.036242 4.584286 29 C 7.801845 3.615423 2.349607 4.946974 5.053878 30 C 6.868931 2.344342 3.607701 4.795079 4.629306 31 C 5.549068 1.353477 4.062833 3.679102 3.618563 32 H 8.065706 6.861131 6.599627 4.739247 3.123406 33 H 6.731916 3.330410 4.887463 4.255236 2.134246 34 H 4.165578 4.768276 5.749168 0.974498 3.208943 35 H 2.834421 2.249354 6.202196 3.358447 4.122684 36 H 2.452826 7.155994 10.634436 6.078565 6.864789 37 H 4.417730 8.637008 11.407218 6.614273 7.305222 38 H 6.771101 10.732129 12.757660 8.027873 8.818392 39 H 7.120636 9.729107 9.893969 5.846457 7.485909 40 H 4.918533 7.346124 8.078504 3.670632 5.633403 41 H 6.582501 4.511691 2.585901 2.263260 3.717596 42 H 8.834304 4.505986 2.589167 5.989950 6.016236 43 H 7.291824 2.556634 4.508647 5.761175 5.359269 44 H 4.094730 2.295674 6.138634 3.359554 2.079123 45 H 3.531274 3.836642 6.740426 2.705879 2.048143 46 H 4.207419 4.672470 5.544629 2.582436 5.136149 47 H 3.481102 4.401216 6.593705 3.918597 5.940819 48 H 4.619255 3.528230 4.881590 3.307310 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480365 6.441873 0.000000 9 N 9.224435 11.339711 7.628584 0.000000 10 C 1.319565 1.359512 5.768234 10.032950 0.000000 11 C 2.201651 1.320671 5.661041 11.374953 2.088868 12 C 2.435518 3.602599 3.348197 10.005493 3.474980 13 C 3.281340 4.363575 2.969792 10.016415 4.256143 14 C 4.615347 5.856760 2.477449 10.048906 5.712105 15 C 5.708719 6.853058 3.164459 10.350812 6.722530 16 C 4.747861 6.427218 1.301705 8.885667 6.006990 17 C 6.097661 8.073925 2.308075 7.753217 7.414759 18 C 5.302642 7.401925 1.381215 6.860045 6.610487 19 C 8.298056 10.464827 6.488041 1.157927 9.188390 20 C 5.691465 7.916788 2.466481 5.385890 6.925749 21 C 6.608905 8.853450 3.731780 4.830893 7.807638 22 C 7.330483 9.584725 4.877067 3.508254 8.428119 23 C 7.241178 9.463547 5.082471 2.596093 8.246400 24 C 6.413692 8.592302 4.250736 3.508555 7.413965 25 C 5.582910 7.776401 2.869318 4.832105 6.708995 26 C 3.968096 4.256284 4.434199 11.372081 4.565777 27 C 4.310873 4.309629 5.216645 11.585042 4.639608 28 C 5.374804 4.839111 6.565110 12.913744 5.453264 29 C 6.067235 5.297934 7.223644 13.977485 6.132235 30 C 5.829143 5.250714 6.683883 13.809351 6.075856 31 C 4.846865 4.747689 5.348172 12.568960 5.340537 32 H 2.099626 2.152036 6.400965 9.769920 1.080737 33 H 3.229959 2.150793 6.133825 12.303099 3.150014 34 H 3.214729 4.975914 1.978544 8.181339 4.337567 35 H 5.108555 6.101398 3.321218 10.943641 6.142865 36 H 6.974000 8.972837 3.350900 7.706303 8.280117 37 H 6.979213 9.173112 4.068965 5.637104 8.202583 38 H 8.164699 10.402229 5.836396 3.487596 9.234633 39 H 6.665285 8.738664 4.893291 3.488200 7.544753 40 H 5.159816 7.246199 2.520727 5.647899 6.256373 41 H 4.110441 4.391635 4.985147 10.808866 4.448985 42 H 7.003741 6.004640 8.298738 14.987773 6.940071 43 H 6.625923 5.928593 7.431468 14.701775 6.849194 44 H 3.264237 3.971105 4.035038 10.905912 4.128824 45 H 2.521491 4.196607 2.733631 9.136815 3.756165 46 H 5.583321 6.871491 2.968410 9.613070 6.584653 47 H 6.623799 7.853590 3.464574 10.531414 7.699788 48 H 6.029627 6.830791 4.169457 11.308857 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827249 3.914047 2.551043 1.534591 0.000000 16 C 5.435056 2.956852 2.518795 1.506663 2.483360 17 C 7.216262 4.762545 4.810625 3.914174 4.677930 18 C 6.680906 4.355689 4.268616 3.669746 4.344304 19 C 10.414741 8.933280 8.936919 8.922542 9.254912 20 C 7.408216 5.334094 5.287163 4.936560 5.475478 21 C 8.397328 6.367023 6.524192 6.143353 6.765261 22 C 9.284249 7.446910 7.594059 7.342827 7.879602 23 C 9.285417 7.636692 7.628397 7.536962 7.918403 24 C 8.402763 6.804498 6.607835 6.599991 6.859452 25 C 7.418303 5.607360 5.350848 5.237080 5.548805 26 C 3.205119 2.506567 1.523982 2.531171 3.006497 27 C 3.592871 3.568772 2.536965 3.623760 3.675427 28 C 4.221189 4.698788 3.806975 4.768892 4.683824 29 C 4.521308 5.054416 4.348111 5.121330 5.137447 30 C 4.214159 4.367914 3.843128 4.414492 4.679893 31 C 3.558508 3.090518 2.553830 3.112256 3.643534 32 H 3.132467 4.460882 5.181551 6.618737 7.568326 33 H 1.081515 2.856863 3.537740 4.810494 5.840028 34 H 4.348858 2.645270 1.931027 2.509663 3.071918 35 H 4.876907 2.762402 2.165313 1.092981 2.159902 36 H 8.138755 5.719105 5.868580 4.950109 5.679108 37 H 8.632681 6.514228 6.807182 6.304176 7.042541 38 H 10.123137 8.306596 8.554152 8.274262 8.860686 39 H 8.657721 7.269013 6.957023 7.080253 7.202132 40 H 6.864985 5.126925 4.638947 4.612763 4.771649 41 H 3.906284 3.820707 2.739666 3.875079 3.819066 42 H 5.344947 6.099435 5.431046 6.173120 6.106531 43 H 4.867277 5.044427 4.688195 5.085135 5.397086 44 H 2.736061 1.091209 2.188959 2.810558 4.234377 45 H 3.312029 1.091442 2.178589 2.765468 4.188990 46 H 6.001388 4.198215 2.769875 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765106 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722142 1.400446 26 C 3.861020 6.236321 5.758810 10.319632 6.777515 27 C 4.886750 7.252596 6.585457 10.596491 7.417824 28 C 6.136800 8.537806 7.935504 11.943780 8.799181 29 C 6.574814 8.974330 8.560634 12.968003 9.573819 30 C 5.854488 8.179328 7.946961 12.750342 9.092498 31 C 4.506583 6.813961 6.585662 11.490570 7.752115 32 H 6.802751 8.040496 7.144911 9.018648 7.253515 33 H 5.688121 7.593672 7.199279 11.311457 8.078112 34 H 2.489411 4.245073 3.229228 7.127271 3.829908 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488735 1.079878 2.209929 6.601517 2.936597 37 H 4.818113 2.734897 2.724664 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673551 3.405616 39 H 6.185296 5.879615 4.636446 2.673580 3.405810 40 H 3.776276 4.027399 2.685768 4.597589 2.150692 41 H 4.924950 7.180555 6.337319 9.864003 6.984306 42 H 7.639953 10.041074 9.638747 13.993091 10.647235 43 H 6.488286 8.719999 8.631023 13.624706 9.850633 44 H 3.342975 5.069703 4.941456 9.816865 6.063088 45 H 2.571643 3.923310 3.505801 8.053074 4.429490 46 H 2.756881 4.791204 4.174111 8.553892 5.068610 47 H 2.695088 4.494754 4.395855 9.426919 5.581227 48 H 3.437677 5.711756 5.399174 10.229310 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086665 9.048556 7.955426 6.740463 27 C 8.739148 9.657219 9.422720 8.216062 7.123679 28 C 10.121056 11.043108 10.790950 9.565950 8.494040 29 C 10.854830 11.875957 11.752534 10.585839 9.433794 30 C 10.305457 11.423969 11.461839 10.391294 9.153610 31 C 8.942495 10.082155 10.175690 9.154099 7.887120 32 H 8.053516 8.509026 8.218514 7.430930 6.914027 33 H 9.089932 10.064551 10.129314 9.234784 8.168184 34 H 5.155131 6.041673 5.872959 4.756776 3.573879 35 H 6.798200 8.069746 8.394611 7.545760 6.169693 36 H 2.924849 4.245389 5.261183 5.279985 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130281 8.762111 7.500377 6.509248 42 H 11.934131 12.945661 12.796120 11.610054 10.478235 43 H 11.013417 12.183983 12.307558 11.286144 10.016443 44 H 7.009671 8.170448 8.489843 7.732966 6.498108 45 H 5.364800 6.456141 6.741674 6.029223 4.846724 46 H 6.425406 7.411072 7.280364 6.125286 4.893891 47 H 6.780588 7.934244 8.075929 7.110750 5.798498 48 H 7.825685 8.926527 8.915937 7.805362 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533494 5.463538 6.245156 7.015510 7.070484 33 H 3.044808 3.539037 3.907062 3.884101 3.429562 34 H 3.199750 3.616808 5.002701 5.884060 5.638984 35 H 2.742965 4.022187 4.969727 5.021708 4.065965 36 H 7.287372 8.326583 9.605348 10.008490 9.167013 37 H 8.326590 9.166268 10.530231 11.147914 10.474823 38 H 10.060594 10.676158 12.062280 12.863734 12.365134 39 H 8.192049 8.270459 9.572221 10.686537 10.632274 40 H 5.930986 6.198398 7.549230 8.540925 8.353821 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746473 3.990464 4.917551 4.969191 4.034995 45 H 3.457247 4.471186 5.688340 6.113775 5.417538 46 H 3.347480 3.694259 4.800380 5.516681 5.290043 47 H 4.007629 4.731028 5.656762 5.990232 5.435545 48 H 2.667865 3.178204 3.938777 4.281115 3.911058 31 32 33 34 35 31 C 0.000000 32 H 6.376443 0.000000 33 H 2.972024 4.165192 0.000000 34 H 4.434412 4.966320 4.925203 0.000000 35 H 2.796646 7.125230 4.720369 3.515218 0.000000 36 H 7.805741 8.861650 8.518113 5.285756 5.201909 37 H 9.093299 8.518475 9.254999 5.684154 6.805453 38 H 11.009714 9.277552 10.904843 7.065711 8.938845 39 H 9.467738 7.466327 9.520701 5.037344 8.088523 40 H 7.143616 6.519950 7.581271 2.783132 5.628322 41 H 3.371841 5.124921 4.128001 3.185734 4.516323 42 H 3.388286 7.773921 4.646113 6.937071 6.028470 43 H 2.134547 7.863756 3.942462 6.556776 4.534099 44 H 2.799669 5.165072 2.694380 3.631115 2.580057 45 H 4.099124 4.604428 3.798655 2.526057 3.094579 46 H 4.288524 7.319745 6.177170 2.624132 3.062930 47 H 4.442095 8.545838 6.759371 3.894061 2.514813 48 H 3.111752 7.776598 5.647122 3.725548 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709137 2.464195 0.000000 39 H 6.294400 4.960129 4.302276 0.000000 40 H 4.753681 4.298181 4.959721 2.479203 0.000000 41 H 8.257327 8.866673 10.172203 7.450050 5.536444 42 H 11.070701 12.230999 13.937779 11.671748 9.566040 43 H 9.655793 11.097077 13.091930 11.581381 9.260961 44 H 5.955731 7.009130 8.973050 8.261381 6.070416 45 H 4.829040 5.474607 7.277589 6.600989 4.538275 46 H 5.804400 6.861036 8.438287 6.353422 4.009267 47 H 5.388525 6.968887 8.867535 7.527518 5.133033 48 H 6.710712 8.105467 9.918236 8.070875 5.680704 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484782 5.966501 4.506689 0.000000 45 H 4.552393 7.169194 6.066696 1.778074 0.000000 46 H 3.522745 6.479696 6.126838 4.755434 4.377608 47 H 4.896009 6.910723 6.020196 4.915410 4.848549 48 H 3.518280 5.183670 4.622099 4.442300 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359002 0.0722493 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925798843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000014 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2218. 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 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2201 1115. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000008 -0.000003056 -0.000001281 2 9 -0.000000981 -0.000001305 -0.000000244 3 9 0.000001035 0.000002884 0.000000891 4 8 0.000000377 0.000000821 0.000000253 5 7 -0.000001963 0.000000723 0.000000840 6 7 -0.000002135 0.000001460 0.000001116 7 7 -0.000002850 0.000002126 0.000001535 8 7 0.000000670 -0.000000772 -0.000000425 9 7 0.000001291 0.000001260 0.000000167 10 6 -0.000002645 0.000002212 0.000001779 11 6 -0.000002550 0.000001219 0.000001365 12 6 -0.000001432 -0.000000304 0.000000307 13 6 -0.000000037 0.000000058 0.000000007 14 6 0.000000573 -0.000001096 -0.000000615 15 6 0.000001892 -0.000000877 -0.000000867 16 6 0.000000421 -0.000001529 -0.000000724 17 6 0.000000167 -0.000002715 -0.000001175 18 6 0.000000445 -0.000001500 -0.000000803 19 6 0.000001086 0.000000798 -0.000000068 20 6 0.000000623 -0.000000932 -0.000000537 21 6 0.000000205 -0.000001437 -0.000000682 22 6 0.000000492 -0.000000947 -0.000000493 23 6 0.000000936 0.000000218 -0.000000166 24 6 0.000001391 0.000000733 -0.000000004 25 6 0.000001172 0.000000157 -0.000000258 26 6 -0.000000042 0.000000411 0.000000180 27 6 0.000000488 0.000001490 0.000000453 28 6 0.000000518 0.000001842 0.000000640 29 6 0.000000071 0.000001183 0.000000468 30 6 -0.000000432 0.000000109 0.000000152 31 6 -0.000000437 -0.000000300 0.000000049 32 1 -0.000002789 0.000002942 0.000001991 33 1 -0.000002587 0.000000799 0.000001048 34 1 0.000000498 0.000000583 0.000000081 35 1 0.000000105 -0.000001732 -0.000000769 36 1 0.000000033 -0.000003333 -0.000001378 37 1 -0.000000298 -0.000002271 -0.000000875 38 1 0.000000048 -0.000001294 -0.000000565 39 1 0.000001823 0.000001589 0.000000141 40 1 0.000001515 0.000000575 -0.000000203 41 1 0.000000859 0.000002028 0.000000586 42 1 0.000000121 0.000001508 0.000000586 43 1 -0.000000804 -0.000000451 0.000000037 44 1 -0.000001843 -0.000000885 0.000000118 45 1 -0.000001480 -0.000000561 0.000000164 46 1 0.000002241 -0.000000192 -0.000000723 47 1 0.000002259 -0.000001638 -0.000001311 48 1 0.000001945 -0.000000599 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001251 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 0.000000062 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= 1.77D-11 DEPred=-8.96D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.57926949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37075 0.62925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -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 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.980232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947518 6.664937 2 9 0 -2.011506 10.803128 2.889728 3 9 0 2.350446 9.529463 -0.057383 4 8 0 1.107031 8.410687 4.442224 5 7 0 1.134159 11.170714 5.057495 6 7 0 2.182716 10.901448 5.860894 7 7 0 2.701712 12.555640 4.412690 8 7 0 -0.483063 7.355942 6.490670 9 7 0 3.712674 4.224937 12.039354 10 6 0 3.095474 11.756069 5.439292 11 6 0 1.462188 12.153007 4.199055 12 6 0 -0.086752 10.392949 5.137920 13 6 0 -0.044990 9.172813 4.182699 14 6 0 -1.330238 8.307953 4.366118 15 6 0 -1.303561 7.079366 3.446971 16 6 0 -1.463245 7.860845 5.798751 17 6 0 -2.194693 7.255983 8.035837 18 6 0 -0.875997 7.013159 7.769677 19 6 0 2.938070 4.698243 11.320491 20 6 0 0.107474 6.424445 8.696823 21 6 0 -0.142993 6.372012 10.074302 22 6 0 0.779598 5.803804 10.938404 23 6 0 1.975760 5.285737 10.427667 24 6 0 2.242398 5.340217 9.055330 25 6 0 1.310173 5.907514 8.199280 26 6 0 0.061084 9.664467 2.744108 27 6 0 1.175300 9.353173 1.965820 28 6 0 1.265848 9.842490 0.671817 29 6 0 0.286647 10.641005 0.103423 30 6 0 -0.829846 10.957603 0.870878 31 6 0 -0.920226 10.467494 2.162846 32 1 0 4.075900 11.808852 5.890923 33 1 0 0.774526 12.537145 3.457952 34 1 0 0.973780 7.975264 5.303791 35 1 0 -2.195496 8.928238 4.118762 36 1 0 -2.751205 7.051497 8.938398 37 1 0 -1.057084 6.792572 10.479352 38 1 0 0.584393 5.766344 12.004038 39 1 0 3.171387 4.937455 8.667875 40 1 0 1.505813 5.947203 7.134017 41 1 0 1.965617 8.736371 2.373625 42 1 0 0.400012 11.002631 -0.911416 43 1 0 -1.629124 11.578410 0.483673 44 1 0 -0.935027 11.038166 4.903695 45 1 0 -0.171299 10.052925 6.171593 46 1 0 -0.415630 6.478937 3.655570 47 1 0 -2.191425 6.465180 3.611202 48 1 0 -1.283098 7.385995 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828264 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455265 3.837909 5.507725 2.827905 0.000000 6 N 5.987571 5.140914 6.077539 3.061637 1.348120 7 N 7.641782 5.254059 5.409499 4.441229 2.188838 8 N 2.555509 5.214021 7.458550 2.799467 4.384277 9 N 9.343829 12.639402 13.278731 9.056835 10.180320 10 C 7.260364 5.787022 5.977146 4.017417 2.082106 11 C 6.584024 3.950071 5.078311 3.766992 1.345147 12 C 4.072463 2.987858 5.803164 2.416293 1.449831 13 C 4.022173 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723288 3.831203 5.624521 2.928121 5.027465 16 C 1.734122 4.173732 7.184903 2.957838 4.272143 17 C 1.716959 6.252858 9.556527 5.014855 5.939436 18 C 2.539534 6.282289 8.832020 4.117939 5.355551 19 C 8.188717 11.525870 12.375055 8.027795 9.185428 20 C 3.984517 7.575308 9.555531 4.800612 6.068431 21 C 4.696665 8.645475 10.901274 6.118746 7.058825 22 C 6.071687 9.877484 11.715606 7.007382 7.969600 23 C 6.755367 10.156793 11.317503 6.807755 8.011242 24 C 6.293536 9.271124 10.030104 5.656641 7.155807 25 C 4.977568 7.949336 9.075967 4.519138 6.132135 26 C 5.240816 2.369259 3.620463 2.355752 2.961762 27 C 6.417433 3.621010 2.346358 2.650570 3.586587 28 C 7.575745 4.072224 1.343901 4.036242 4.584288 29 C 7.801847 3.615423 2.349607 4.946974 5.053880 30 C 6.868934 2.344342 3.607701 4.795080 4.629308 31 C 5.549072 1.353477 4.062833 3.679102 3.618565 32 H 8.065711 6.861135 6.599632 4.739245 3.123406 33 H 6.731927 3.330416 4.887458 4.255233 2.134246 34 H 4.165579 4.768276 5.749168 0.974498 3.208939 35 H 2.834422 2.249354 6.202196 3.358447 4.122684 36 H 2.452826 7.155998 10.634437 6.078566 6.864796 37 H 4.417730 8.637006 11.407218 6.614273 7.305218 38 H 6.771101 10.732126 12.757660 8.027872 8.818385 39 H 7.120636 9.729106 9.893969 5.846455 7.485898 40 H 4.918533 7.346124 8.078503 3.670630 5.633395 41 H 6.582502 4.511691 2.585901 2.263260 3.717595 42 H 8.834306 4.505986 2.589167 5.989950 6.016238 43 H 7.291827 2.556634 4.508647 5.761175 5.359272 44 H 4.094743 2.295673 6.138632 3.359554 2.079123 45 H 3.531282 3.836640 6.740427 2.705881 2.048143 46 H 4.207414 4.672469 5.544628 2.582436 5.136148 47 H 3.481094 4.401214 6.593704 3.918597 5.940819 48 H 4.619250 3.528228 4.881590 3.307311 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480358 6.441867 0.000000 9 N 9.224420 11.339694 7.628584 0.000000 10 C 1.319565 1.359512 5.768227 10.032931 0.000000 11 C 2.201651 1.320671 5.661036 11.374940 2.088868 12 C 2.435518 3.602599 3.348194 10.005488 3.474980 13 C 3.281340 4.363574 2.969791 10.016413 4.256143 14 C 4.615347 5.856760 2.477449 10.048907 5.712104 15 C 5.708719 6.853058 3.164462 10.350817 6.722530 16 C 4.747859 6.427218 1.301705 8.885667 6.006988 17 C 6.097663 8.073929 2.308075 7.753216 7.414761 18 C 5.302638 7.401922 1.381215 6.860045 6.610482 19 C 8.298042 10.464810 6.488041 1.157927 9.188372 20 C 5.691457 7.916780 2.466481 5.385890 6.925739 21 C 6.608897 8.853442 3.731780 4.830893 7.807628 22 C 7.330472 9.584714 4.877066 3.508254 8.428106 23 C 7.241164 9.463533 5.082471 2.596093 8.246384 24 C 6.413678 8.592287 4.250737 3.508555 7.413948 25 C 5.582899 7.776389 2.869318 4.832105 6.708982 26 C 3.968098 4.256285 4.434198 11.372079 4.565779 27 C 4.310876 4.309629 5.216644 11.585040 4.639611 28 C 5.374808 4.839113 6.565110 12.913743 5.453268 29 C 6.067239 5.297938 7.223644 13.977483 6.132241 30 C 5.829147 5.250719 6.683883 13.809349 6.075861 31 C 4.846868 4.747693 5.348171 12.568957 5.340541 32 H 2.099626 2.152036 6.400957 9.769898 1.080737 33 H 3.229959 2.150793 6.133822 12.303088 3.150013 34 H 3.214724 4.975908 1.978543 8.181338 4.337561 35 H 5.108554 6.101400 3.321218 10.943641 6.142865 36 H 6.974004 8.972844 3.350900 7.706302 8.280121 37 H 6.979206 9.173107 4.068964 5.637104 8.202576 38 H 8.164689 10.402218 5.836395 3.487596 9.234621 39 H 6.665271 8.738646 4.893292 3.488200 7.544734 40 H 5.159805 7.246187 2.520728 5.647899 6.256360 41 H 4.110443 4.391633 4.985146 10.808865 4.448985 42 H 7.003746 6.004645 8.298737 14.987771 6.940077 43 H 6.625927 5.928599 7.431467 14.701773 6.849200 44 H 3.264237 3.971106 4.035038 10.905908 4.128824 45 H 2.521490 4.196607 2.733628 9.136810 3.756165 46 H 5.583320 6.871489 2.968414 9.613077 6.584652 47 H 6.623798 7.853589 3.464578 10.531421 7.699787 48 H 6.029627 6.830791 4.169459 11.308862 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339672 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827249 3.914047 2.551043 1.534591 0.000000 16 C 5.435057 2.956854 2.518796 1.506663 2.483360 17 C 7.216267 4.762551 4.810627 3.914174 4.677928 18 C 6.680905 4.355690 4.268616 3.669747 4.344305 19 C 10.414729 8.933275 8.936917 8.922542 9.254917 20 C 7.408211 5.334092 5.287162 4.936560 5.475481 21 C 8.397323 6.367021 6.524191 6.143353 6.765263 22 C 9.284241 7.446907 7.594057 7.342827 7.879605 23 C 9.285406 7.636688 7.628396 7.536962 7.918408 24 C 8.402751 6.804494 6.607833 6.599992 6.859457 25 C 7.418294 5.607357 5.350847 5.237080 5.548809 26 C 3.205120 2.506567 1.523982 2.531171 3.006496 27 C 3.592869 3.568772 2.536965 3.623760 3.675427 28 C 4.221190 4.698788 3.806975 4.768892 4.683823 29 C 4.521310 5.054416 4.348111 5.121330 5.137446 30 C 4.214163 4.367914 3.843128 4.414492 4.679891 31 C 3.558511 3.090518 2.553830 3.112256 3.643533 32 H 3.132467 4.460882 5.181550 6.618735 7.568325 33 H 1.081515 2.856863 3.537739 4.810495 5.840027 34 H 4.348853 2.645268 1.931026 2.509664 3.071921 35 H 4.876908 2.762402 2.165313 1.092981 2.159902 36 H 8.138763 5.719113 5.868582 4.950109 5.679105 37 H 8.632678 6.514227 6.807181 6.304175 7.042541 38 H 10.123129 8.306593 8.554151 8.274262 8.860688 39 H 8.657708 7.269007 6.957021 7.080255 7.202138 40 H 6.864976 5.126921 4.638946 4.612764 4.771654 41 H 3.906281 3.820707 2.739667 3.875079 3.819066 42 H 5.344950 6.099435 5.431046 6.173120 6.106529 43 H 4.867282 5.044427 4.688195 5.085135 5.397084 44 H 2.736061 1.091209 2.188959 2.810559 4.234378 45 H 3.312029 1.091442 2.178589 2.765467 4.188990 46 H 6.001387 4.198216 2.769875 2.164876 1.091994 47 H 6.785708 4.710402 3.502152 2.169643 1.092016 48 H 5.788085 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939362 3.765106 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722142 1.400446 26 C 3.861020 6.236323 5.758810 10.319630 6.777515 27 C 4.886750 7.252597 6.585457 10.596490 7.417823 28 C 6.136800 8.537807 7.935504 11.943779 8.799181 29 C 6.574814 8.974331 8.560634 12.968002 9.573819 30 C 5.854489 8.179330 7.946961 12.750340 9.092497 31 C 4.506583 6.813963 6.585662 11.490568 7.752114 32 H 6.802749 8.040498 7.144905 9.018626 7.253504 33 H 5.688123 7.593679 7.199279 11.311446 8.078108 34 H 2.489411 4.245074 3.229228 7.127269 3.829907 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818112 2.734898 2.724663 4.588571 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185297 5.879614 4.636446 2.673580 3.405810 40 H 3.776277 4.027398 2.685768 4.597589 2.150692 41 H 4.924950 7.180556 6.337319 9.864003 6.984306 42 H 7.639953 10.041075 9.638747 13.993090 10.647235 43 H 6.488286 8.720001 8.631023 13.624704 9.850632 44 H 3.342979 5.069712 4.941459 9.816861 6.063089 45 H 2.571644 3.923316 3.505802 8.053070 4.429488 46 H 2.756881 4.791201 4.174112 8.553899 5.068613 47 H 2.695087 4.494750 4.395856 9.426925 5.581231 48 H 3.437677 5.711754 5.399175 10.229315 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086664 9.048555 7.955425 6.740462 27 C 8.739147 9.657218 9.422719 8.216061 7.123678 28 C 10.121056 11.043107 10.790949 9.565950 8.494039 29 C 10.854829 11.875956 11.752533 10.585838 9.433793 30 C 10.305456 11.423967 11.461838 10.391292 9.153609 31 C 8.942494 10.082154 10.175688 9.154097 7.887119 32 H 8.053505 8.509011 8.218496 7.430911 6.914011 33 H 9.089928 10.064545 10.129305 9.234774 8.168177 34 H 5.155130 6.041672 5.872957 4.756774 3.573878 35 H 6.798199 8.069745 8.394610 7.545760 6.169693 36 H 2.924850 4.245389 5.261182 5.279983 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130281 8.762111 7.500377 6.509248 42 H 11.934130 12.945660 12.796119 11.610053 10.478234 43 H 11.013415 12.183982 12.307556 11.286143 10.016442 44 H 7.009670 8.170446 8.489840 7.732963 6.498107 45 H 5.364798 6.456138 6.741670 6.029219 4.846721 46 H 6.425409 7.411076 7.280370 6.125292 4.893897 47 H 6.780591 7.934248 8.075935 7.110757 5.798504 48 H 7.825687 8.926530 8.915941 7.805367 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533496 5.463541 6.245161 7.015516 7.070490 33 H 3.044808 3.539033 3.907059 3.884101 3.429565 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022188 4.969727 5.021708 4.065965 36 H 7.287374 8.326585 9.605349 10.008492 9.167016 37 H 8.326589 9.166267 10.530231 11.147913 10.474822 38 H 10.060592 10.676158 12.062279 12.863733 12.365132 39 H 8.192048 8.270458 9.572220 10.686536 10.632273 40 H 5.930985 6.198397 7.549229 8.540925 8.353821 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746471 3.990463 4.917548 4.969189 4.034993 45 H 3.457247 4.471187 5.688340 6.113775 5.417537 46 H 3.347479 3.694259 4.800379 5.516680 5.290041 47 H 4.007628 4.731028 5.656761 5.990231 5.435544 48 H 2.667864 3.178204 3.938776 4.281114 3.911056 31 32 33 34 35 31 C 0.000000 32 H 6.376447 0.000000 33 H 2.972027 4.165192 0.000000 34 H 4.434412 4.966314 4.925199 0.000000 35 H 2.796646 7.125230 4.720372 3.515218 0.000000 36 H 7.805744 8.861654 8.518123 5.285757 5.201910 37 H 9.093297 8.518467 9.254997 5.684153 6.805451 38 H 11.009712 9.277537 10.904837 7.065710 8.938844 39 H 9.467737 7.466305 9.520690 5.037343 8.088523 40 H 7.143615 6.519935 7.581264 2.783130 5.628323 41 H 3.371841 5.124922 4.127996 3.185734 4.516323 42 H 3.388286 7.773928 4.646113 6.937071 6.028470 43 H 2.134547 7.863762 3.942467 6.556776 4.534100 44 H 2.799668 5.165072 2.694380 3.631114 2.580058 45 H 4.099124 4.604428 3.798656 2.526056 3.094577 46 H 4.288523 7.319743 6.177168 2.624136 3.062930 47 H 4.442094 8.545836 6.759372 3.894064 2.514813 48 H 3.111750 7.776598 5.647121 3.725551 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294399 4.960129 4.302276 0.000000 40 H 4.753679 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866673 10.172202 7.450049 5.536444 42 H 11.070703 12.230998 13.937777 11.671748 9.566040 43 H 9.655796 11.097075 13.091928 11.581380 9.260960 44 H 5.955742 7.009131 8.973049 8.261378 6.070415 45 H 4.829047 5.474605 7.277586 6.600985 4.538272 46 H 5.804396 6.861038 8.438291 6.353429 4.009274 47 H 5.388520 6.968888 8.867538 7.527526 5.133040 48 H 6.710709 8.105468 9.918238 8.070882 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484780 5.966498 4.506687 0.000000 45 H 4.552394 7.169195 6.066695 1.778074 0.000000 46 H 3.522744 6.479694 6.126836 4.755434 4.377609 47 H 4.896009 6.910721 6.020194 4.915411 4.848548 48 H 3.518281 5.183669 4.622097 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926170390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000009 -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 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000035 -0.000002928 -0.000001230 2 9 -0.000000989 -0.000001321 -0.000000268 3 9 0.000001044 0.000002897 0.000000902 4 8 0.000000413 0.000000868 0.000000233 5 7 -0.000001957 0.000000708 0.000000901 6 7 -0.000002142 0.000001441 0.000001028 7 7 -0.000002839 0.000002230 0.000001655 8 7 0.000000604 -0.000000937 -0.000000497 9 7 0.000001306 0.000001204 0.000000186 10 6 -0.000002632 0.000002221 0.000001768 11 6 -0.000002604 0.000001098 0.000001295 12 6 -0.000001372 -0.000000238 0.000000287 13 6 -0.000000065 0.000000026 -0.000000007 14 6 0.000000535 -0.000001120 -0.000000635 15 6 0.000001857 -0.000000866 -0.000000872 16 6 0.000000442 -0.000001563 -0.000000719 17 6 0.000000176 -0.000002629 -0.000001140 18 6 0.000000458 -0.000001493 -0.000000820 19 6 0.000000928 0.000000920 -0.000000217 20 6 0.000000621 -0.000000916 -0.000000565 21 6 0.000000218 -0.000001436 -0.000000623 22 6 0.000000556 -0.000000970 -0.000000523 23 6 0.000001024 0.000000151 -0.000000112 24 6 0.000001358 0.000000699 0.000000101 25 6 0.000001219 0.000000148 -0.000000262 26 6 -0.000000022 0.000000403 0.000000169 27 6 0.000000484 0.000001497 0.000000478 28 6 0.000000527 0.000001842 0.000000632 29 6 0.000000077 0.000001182 0.000000460 30 6 -0.000000447 0.000000098 0.000000160 31 6 -0.000000450 -0.000000290 0.000000055 32 1 -0.000002796 0.000002955 0.000001999 33 1 -0.000002596 0.000000819 0.000001035 34 1 0.000000495 0.000000553 0.000000096 35 1 0.000000115 -0.000001741 -0.000000764 36 1 0.000000028 -0.000003294 -0.000001362 37 1 -0.000000295 -0.000002256 -0.000000866 38 1 0.000000035 -0.000001280 -0.000000576 39 1 0.000001800 0.000001579 0.000000125 40 1 0.000001518 0.000000571 -0.000000208 41 1 0.000000864 0.000002035 0.000000591 42 1 0.000000122 0.000001507 0.000000584 43 1 -0.000000813 -0.000000460 0.000000034 44 1 -0.000001854 -0.000000907 0.000000139 45 1 -0.000001479 -0.000000571 0.000000179 46 1 0.000002263 -0.000000197 -0.000000714 47 1 0.000002281 -0.000001631 -0.000001314 48 1 0.000001949 -0.000000608 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 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 0.000000283 RMS 0.000000034 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.36D-12 DEPred=-8.98D-12 R=-1.52D-01 Trust test=-1.52D-01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.30519203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84301 0.15699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 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-0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 -0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 -0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.264530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947522 6.664939 2 9 0 -2.011506 10.803127 2.889726 3 9 0 2.350448 9.529463 -0.057382 4 8 0 1.107032 8.410689 4.442226 5 7 0 1.134157 11.170718 5.057494 6 7 0 2.182715 10.901454 5.860893 7 7 0 2.701707 12.555645 4.412687 8 7 0 -0.483062 7.355943 6.490671 9 7 0 3.712670 4.224929 12.039353 10 6 0 3.095471 11.756076 5.439289 11 6 0 1.462185 12.153010 4.199053 12 6 0 -0.086752 10.392951 5.137920 13 6 0 -0.044989 9.172814 4.182700 14 6 0 -1.330237 8.307953 4.366119 15 6 0 -1.303558 7.079366 3.446972 16 6 0 -1.463244 7.860846 5.798752 17 6 0 -2.194691 7.255986 8.035839 18 6 0 -0.875996 7.013160 7.769678 19 6 0 2.938067 4.698236 11.320490 20 6 0 0.107475 6.424444 8.696823 21 6 0 -0.142991 6.372013 10.074302 22 6 0 0.779599 5.803804 10.938404 23 6 0 1.975759 5.285732 10.427667 24 6 0 2.242395 5.340210 9.055329 25 6 0 1.310171 5.907509 8.199280 26 6 0 0.061085 9.664467 2.744108 27 6 0 1.175301 9.353173 1.965820 28 6 0 1.265850 9.842489 0.671817 29 6 0 0.286647 10.641003 0.103422 30 6 0 -0.829846 10.957600 0.870877 31 6 0 -0.920226 10.467493 2.162845 32 1 0 4.075898 11.808861 5.890920 33 1 0 0.774522 12.537147 3.457950 34 1 0 0.973781 7.975266 5.303793 35 1 0 -2.195494 8.928237 4.118762 36 1 0 -2.751204 7.051500 8.938400 37 1 0 -1.057081 6.792577 10.479354 38 1 0 0.584395 5.766346 12.004039 39 1 0 3.171382 4.937444 8.667874 40 1 0 1.505810 5.947196 7.134016 41 1 0 1.965619 8.736372 2.373626 42 1 0 0.400012 11.002627 -0.911417 43 1 0 -1.629124 11.578406 0.483671 44 1 0 -0.935028 11.038166 4.903694 45 1 0 -0.171299 10.052927 6.171593 46 1 0 -0.415627 6.478937 3.655572 47 1 0 -2.191422 6.465180 3.611204 48 1 0 -1.283095 7.385994 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828263 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660522 4.226026 4.800438 0.000000 5 N 5.455264 3.837908 5.507725 2.827906 0.000000 6 N 5.987571 5.140913 6.077538 3.061637 1.348119 7 N 7.641780 5.254057 5.409499 4.441230 2.188838 8 N 2.555509 5.214022 7.458550 2.799467 4.384279 9 N 9.343828 12.639405 13.278732 9.056836 10.180328 10 C 7.260363 5.787020 5.977145 4.017418 2.082106 11 C 6.584022 3.950070 5.078311 3.766993 1.345147 12 C 4.072461 2.987858 5.803164 2.416293 1.449831 13 C 4.022173 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723289 3.831203 5.624521 2.928122 5.027465 16 C 1.734122 4.173732 7.184903 2.957838 4.272143 17 C 1.716959 6.252858 9.556527 5.014855 5.939436 18 C 2.539534 6.282289 8.832020 4.117939 5.355553 19 C 8.188716 11.525872 12.375056 8.027796 9.185435 20 C 3.984517 7.575310 9.555531 4.800613 6.068436 21 C 4.696665 8.645476 10.901273 6.118745 7.058827 22 C 6.071687 9.877485 11.715605 7.007382 7.969604 23 C 6.755367 10.156795 11.317504 6.807757 8.011249 24 C 6.293536 9.271127 10.030105 5.656643 7.155816 25 C 4.977568 7.949338 9.075968 4.519141 6.132142 26 C 5.240815 2.369259 3.620463 2.355752 2.961761 27 C 6.417432 3.621010 2.346358 2.650570 3.586587 28 C 7.575745 4.072224 1.343901 4.036242 4.584288 29 C 7.801847 3.615423 2.349607 4.946974 5.053880 30 C 6.868933 2.344342 3.607701 4.795080 4.629308 31 C 5.549071 1.353477 4.062833 3.679102 3.618564 32 H 8.065711 6.861133 6.599631 4.739246 3.123406 33 H 6.731924 3.330414 4.887460 4.255234 2.134246 34 H 4.165579 4.768276 5.749168 0.974498 3.208941 35 H 2.834422 2.249354 6.202196 3.358447 4.122684 36 H 2.452826 7.155998 10.634436 6.078566 6.864796 37 H 4.417730 8.637006 11.407216 6.614271 7.305218 38 H 6.771101 10.732127 12.757659 8.027871 8.818388 39 H 7.120636 9.729109 9.893971 5.846458 7.485909 40 H 4.918532 7.346126 8.078505 3.670634 5.633405 41 H 6.582502 4.511691 2.585901 2.263260 3.717595 42 H 8.834305 4.505986 2.589167 5.989951 6.016238 43 H 7.291826 2.556634 4.508647 5.761175 5.359271 44 H 4.094740 2.295673 6.138633 3.359553 2.079123 45 H 3.531280 3.836641 6.740426 2.705880 2.048143 46 H 4.207415 4.672469 5.544628 2.582436 5.136148 47 H 3.481096 4.401214 6.593704 3.918597 5.940819 48 H 4.619251 3.528228 4.881589 3.307310 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480362 6.441870 0.000000 9 N 9.224431 11.339705 7.628583 0.000000 10 C 1.319565 1.359512 5.768230 10.032943 0.000000 11 C 2.201651 1.320671 5.661038 11.374949 2.088868 12 C 2.435518 3.602599 3.348196 10.005493 3.474980 13 C 3.281340 4.363575 2.969792 10.016415 4.256143 14 C 4.615347 5.856760 2.477449 10.048906 5.712105 15 C 5.708719 6.853058 3.164461 10.350814 6.722530 16 C 4.747860 6.427219 1.301705 8.885667 6.006989 17 C 6.097665 8.073930 2.308075 7.753216 7.414762 18 C 5.302641 7.401925 1.381215 6.860045 6.610485 19 C 8.298052 10.464821 6.488041 1.157927 9.188384 20 C 5.691462 7.916786 2.466481 5.385890 6.925745 21 C 6.608900 8.853446 3.731779 4.830892 7.807632 22 C 7.330477 9.584720 4.877066 3.508253 8.428112 23 C 7.241173 9.463542 5.082471 2.596092 8.246394 24 C 6.413690 8.592299 4.250737 3.508555 7.413961 25 C 5.582909 7.776399 2.869318 4.832105 6.708993 26 C 3.968098 4.256284 4.434198 11.372081 4.565778 27 C 4.310875 4.309629 5.216644 11.585041 4.639610 28 C 5.374807 4.839113 6.565110 12.913744 5.453267 29 C 6.067238 5.297937 7.223644 13.977485 6.132240 30 C 5.829146 5.250718 6.683883 13.809351 6.075860 31 C 4.846867 4.747691 5.348171 12.568959 5.340540 32 H 2.099626 2.152036 6.400960 9.769912 1.080737 33 H 3.229959 2.150793 6.133824 12.303095 3.150013 34 H 3.214726 4.975910 1.978543 8.181339 4.337564 35 H 5.108554 6.101399 3.321218 10.943641 6.142865 36 H 6.974005 8.972844 3.350900 7.706302 8.280122 37 H 6.979207 9.173107 4.068963 5.637104 8.202576 38 H 8.164693 10.402222 5.836395 3.487595 9.234626 39 H 6.665285 8.738661 4.893292 3.488200 7.544750 40 H 5.159817 7.246199 2.520729 5.647899 6.256373 41 H 4.110443 4.391633 4.985146 10.808866 4.448985 42 H 7.003745 6.004644 8.298737 14.987773 6.940076 43 H 6.625926 5.928597 7.431468 14.701775 6.849199 44 H 3.264237 3.971106 4.035039 10.905912 4.128824 45 H 2.521490 4.196608 2.733630 9.136815 3.756165 46 H 5.583321 6.871490 2.968413 9.613073 6.584653 47 H 6.623799 7.853589 3.464576 10.531416 7.699788 48 H 6.029627 6.830790 4.169458 11.308859 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339672 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827249 3.914047 2.551043 1.534591 0.000000 16 C 5.435057 2.956854 2.518796 1.506663 2.483360 17 C 7.216267 4.762551 4.810627 3.914174 4.677928 18 C 6.680907 4.355691 4.268617 3.669746 4.344304 19 C 10.414737 8.933279 8.936918 8.922542 9.254914 20 C 7.408215 5.334094 5.287163 4.936560 5.475479 21 C 8.397325 6.367022 6.524191 6.143352 6.765262 22 C 9.284245 7.446909 7.594058 7.342827 7.879603 23 C 9.285413 7.636692 7.628397 7.536962 7.918405 24 C 8.402761 6.804500 6.607836 6.599992 6.859454 25 C 7.418302 5.607362 5.350850 5.237080 5.548807 26 C 3.205120 2.506567 1.523982 2.531171 3.006496 27 C 3.592870 3.568772 2.536965 3.623760 3.675426 28 C 4.221190 4.698788 3.806975 4.768892 4.683822 29 C 4.521310 5.054416 4.348111 5.121330 5.137445 30 C 4.214162 4.367914 3.843128 4.414492 4.679891 31 C 3.558510 3.090518 2.553830 3.112255 3.643533 32 H 3.132467 4.460882 5.181551 6.618736 7.568326 33 H 1.081515 2.856863 3.537739 4.810495 5.840027 34 H 4.348855 2.645269 1.931026 2.509664 3.071920 35 H 4.876907 2.762402 2.165313 1.092981 2.159902 36 H 8.138763 5.719112 5.868582 4.950109 5.679105 37 H 8.632678 6.514226 6.807181 6.304175 7.042541 38 H 10.123132 8.306594 8.554151 8.274262 8.860687 39 H 8.657719 7.269014 6.957024 7.080255 7.202134 40 H 6.864986 5.126928 4.638950 4.612764 4.771651 41 H 3.906282 3.820707 2.739666 3.875079 3.819066 42 H 5.344950 6.099436 5.431046 6.173120 6.106529 43 H 4.867281 5.044427 4.688195 5.085135 5.397084 44 H 2.736061 1.091209 2.188959 2.810559 4.234378 45 H 3.312029 1.091442 2.178589 2.765467 4.188990 46 H 6.001387 4.198216 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939362 3.765106 2.455003 2.421152 25 C 4.155706 3.758878 2.487237 3.722141 1.400446 26 C 3.861020 6.236323 5.758811 10.319631 6.777515 27 C 4.886750 7.252597 6.585457 10.596491 7.417824 28 C 6.136800 8.537807 7.935504 11.943779 8.799181 29 C 6.574814 8.974331 8.560634 12.968003 9.573819 30 C 5.854489 8.179330 7.946962 12.750342 9.092498 31 C 4.506583 6.813963 6.585662 11.490570 7.752115 32 H 6.802750 8.040499 7.144909 9.018640 7.253511 33 H 5.688123 7.593678 7.199280 11.311453 8.078111 34 H 2.489411 4.245074 3.229228 7.127270 3.829907 35 H 2.120821 4.259098 4.328716 9.803634 5.703621 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818112 2.734899 2.724663 4.588570 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185297 5.879613 4.636445 2.673579 3.405810 40 H 3.776277 4.027397 2.685768 4.597589 2.150692 41 H 4.924950 7.180555 6.337319 9.864003 6.984306 42 H 7.639953 10.041075 9.638747 13.993091 10.647235 43 H 6.488286 8.720001 8.631024 13.624706 9.850633 44 H 3.342978 5.069710 4.941459 9.816865 6.063091 45 H 2.571644 3.923316 3.505803 8.053074 4.429491 46 H 2.756881 4.791201 4.174111 8.553895 5.068611 47 H 2.695087 4.494750 4.395854 9.426921 5.581229 48 H 3.437677 5.711754 5.399174 10.229312 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086664 9.048556 7.955427 6.740464 27 C 8.739147 9.657218 9.422720 8.216063 7.123680 28 C 10.121055 11.043107 10.790950 9.565951 8.494041 29 C 10.854829 11.875956 11.752534 10.585839 9.433795 30 C 10.305456 11.423968 11.461839 10.391295 9.153611 31 C 8.942494 10.082154 10.175689 9.154099 7.887121 32 H 8.053510 8.509018 8.218507 7.430926 6.914024 33 H 9.089930 10.064548 10.129311 9.234782 8.168184 34 H 5.155129 6.041672 5.872958 4.756777 3.573881 35 H 6.798199 8.069745 8.394610 7.545760 6.169693 36 H 2.924851 4.245390 5.261182 5.279983 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130280 8.762111 7.500378 6.509249 42 H 11.934130 12.945660 12.796120 11.610054 10.478235 43 H 11.013416 12.183982 12.307558 11.286145 10.016444 44 H 7.009671 8.170448 8.489844 7.732968 6.498111 45 H 5.364799 6.456140 6.741674 6.029225 4.846727 46 H 6.425407 7.411073 7.280366 6.125288 4.893893 47 H 6.780590 7.934246 8.075931 7.110752 5.798499 48 H 7.825686 8.926528 8.915939 7.805364 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533496 5.463540 6.245160 7.015515 7.070488 33 H 3.044807 3.539034 3.907060 3.884101 3.429564 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742965 4.022187 4.969727 5.021708 4.065965 36 H 7.287374 8.326584 9.605349 10.008492 9.167015 37 H 8.326588 9.166266 10.530229 11.147912 10.474822 38 H 10.060592 10.676157 12.062279 12.863733 12.365133 39 H 8.192050 8.270461 9.572222 10.686539 10.632275 40 H 5.930988 6.198400 7.549231 8.540927 8.353823 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746472 3.990463 4.917549 4.969190 4.034994 45 H 3.457247 4.471187 5.688340 6.113775 5.417538 46 H 3.347479 3.694258 4.800379 5.516679 5.290041 47 H 4.007628 4.731027 5.656760 5.990230 5.435543 48 H 2.667864 3.178204 3.938775 4.281113 3.911055 31 32 33 34 35 31 C 0.000000 32 H 6.376446 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966317 4.925200 0.000000 35 H 2.796646 7.125230 4.720371 3.515218 0.000000 36 H 7.805743 8.861655 8.518122 5.285757 5.201910 37 H 9.093297 8.518468 9.254997 5.684152 6.805451 38 H 11.009712 9.277543 10.904840 7.065709 8.938844 39 H 9.467740 7.466323 9.520700 5.037346 8.088524 40 H 7.143618 6.519950 7.581272 2.783134 5.628323 41 H 3.371841 5.124922 4.127997 3.185734 4.516323 42 H 3.388286 7.773927 4.646113 6.937071 6.028470 43 H 2.134547 7.863760 3.942465 6.556776 4.534099 44 H 2.799668 5.165072 2.694380 3.631114 2.580057 45 H 4.099124 4.604428 3.798655 2.526057 3.094578 46 H 4.288523 7.319744 6.177168 2.624135 3.062930 47 H 4.442093 8.545837 6.759371 3.894063 2.514813 48 H 3.111749 7.776598 5.647120 3.725550 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294398 4.960129 4.302276 0.000000 40 H 4.753679 4.298181 4.959721 2.479203 0.000000 41 H 8.257328 8.866672 10.172202 7.450052 5.536446 42 H 11.070703 12.230997 13.937777 11.671750 9.566042 43 H 9.655795 11.097075 13.091928 11.581382 9.260963 44 H 5.955741 7.009130 8.973050 8.261384 6.070420 45 H 4.829047 5.474604 7.277587 6.600992 4.538279 46 H 5.804396 6.861037 8.438289 6.353425 4.009269 47 H 5.388520 6.968888 8.867537 7.527520 5.133034 48 H 6.710709 8.105467 9.918237 8.070878 5.680706 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484780 5.966499 4.506688 0.000000 45 H 4.552394 7.169195 6.066696 1.778074 0.000000 46 H 3.522744 6.479693 6.126836 4.755434 4.377609 47 H 4.896009 6.910721 6.020193 4.915411 4.848549 48 H 3.518280 5.183668 4.622096 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359001 0.0722493 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924994681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 3.11D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3138 1612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000056 -0.000003000 -0.000001265 2 9 -0.000000982 -0.000001319 -0.000000257 3 9 0.000001042 0.000002888 0.000000893 4 8 0.000000436 0.000000827 0.000000238 5 7 -0.000001972 0.000000746 0.000000856 6 7 -0.000002065 0.000001397 0.000001154 7 7 -0.000002887 0.000002102 0.000001677 8 7 0.000000597 -0.000000849 -0.000000497 9 7 0.000001267 0.000001270 0.000000130 10 6 -0.000002633 0.000002264 0.000001705 11 6 -0.000002551 0.000001244 0.000001231 12 6 -0.000001445 -0.000000301 0.000000297 13 6 -0.000000099 0.000000037 0.000000011 14 6 0.000000541 -0.000001095 -0.000000611 15 6 0.000001867 -0.000000866 -0.000000866 16 6 0.000000436 -0.000001520 -0.000000775 17 6 0.000000170 -0.000002676 -0.000001136 18 6 0.000000458 -0.000001513 -0.000000750 19 6 0.000001305 0.000000664 0.000000161 20 6 0.000000620 -0.000000937 -0.000000537 21 6 0.000000183 -0.000001431 -0.000000692 22 6 0.000000292 -0.000000862 -0.000000444 23 6 0.000000897 0.000000243 -0.000000243 24 6 0.000001401 0.000000748 -0.000000185 25 6 0.000001154 0.000000183 -0.000000281 26 6 -0.000000035 0.000000402 0.000000181 27 6 0.000000506 0.000001476 0.000000452 28 6 0.000000514 0.000001851 0.000000637 29 6 0.000000075 0.000001185 0.000000462 30 6 -0.000000422 0.000000105 0.000000155 31 6 -0.000000472 -0.000000264 0.000000045 32 1 -0.000002817 0.000002937 0.000001996 33 1 -0.000002587 0.000000809 0.000001051 34 1 0.000000505 0.000000563 0.000000087 35 1 0.000000115 -0.000001739 -0.000000758 36 1 0.000000040 -0.000003310 -0.000001375 37 1 -0.000000274 -0.000002282 -0.000000870 38 1 0.000000051 -0.000001300 -0.000000530 39 1 0.000001855 0.000001572 0.000000137 40 1 0.000001528 0.000000575 -0.000000188 41 1 0.000000865 0.000002023 0.000000593 42 1 0.000000122 0.000001508 0.000000593 43 1 -0.000000806 -0.000000455 0.000000041 44 1 -0.000001845 -0.000000889 0.000000134 45 1 -0.000001482 -0.000000571 0.000000180 46 1 0.000002255 -0.000000198 -0.000000724 47 1 0.000002279 -0.000001631 -0.000001315 48 1 0.000001947 -0.000000610 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 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 0.000000219 RMS 0.000000034 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= -1.64D-11 DEPred=-1.26D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 7.93D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00115 0.00237 0.00434 0.00684 0.00727 Eigenvalues --- 0.00758 0.01042 0.01192 0.01573 0.01636 Eigenvalues --- 0.01781 0.01838 0.01972 0.02098 0.02124 Eigenvalues --- 0.02152 0.02156 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02234 0.02244 0.02256 Eigenvalues --- 0.02271 0.02277 0.02313 0.02426 0.02448 Eigenvalues --- 0.02503 0.03056 0.03847 0.03869 0.04514 Eigenvalues --- 0.04890 0.04988 0.05238 0.05529 0.05585 Eigenvalues --- 0.05676 0.05896 0.06603 0.07219 0.07284 Eigenvalues --- 0.07778 0.08562 0.08876 0.09498 0.12868 Eigenvalues --- 0.14364 0.15031 0.15544 0.15955 0.15980 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16042 0.16237 0.17776 0.17863 Eigenvalues --- 0.19134 0.20135 0.21918 0.22008 0.22289 Eigenvalues --- 0.22916 0.22976 0.23276 0.23498 0.23935 Eigenvalues --- 0.24404 0.24559 0.24713 0.24919 0.25047 Eigenvalues --- 0.25129 0.25425 0.25635 0.25865 0.27641 Eigenvalues --- 0.27941 0.29407 0.30409 0.31080 0.31425 Eigenvalues --- 0.33472 0.33979 0.34336 0.34576 0.34614 Eigenvalues --- 0.34697 0.34910 0.35010 0.35394 0.35483 Eigenvalues --- 0.35503 0.35522 0.35553 0.35588 0.35640 Eigenvalues --- 0.35854 0.35984 0.36167 0.36599 0.37513 Eigenvalues --- 0.39015 0.40068 0.40683 0.42562 0.42743 Eigenvalues --- 0.43699 0.44048 0.45701 0.45878 0.46101 Eigenvalues --- 0.46998 0.47112 0.47316 0.47566 0.48084 Eigenvalues --- 0.48756 0.49950 0.50536 0.52010 0.52660 Eigenvalues --- 0.52980 0.53746 0.54685 0.56467 0.60173 Eigenvalues --- 0.64615 0.68041 1.30182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.07325522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14949585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25557 0.00000 0.00000 0.00000 0.00000 2.25557 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91253 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13705 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 -0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23695 0.00000 0.00000 -0.00002 -0.00002 1.23694 D6 -0.88286 -0.00000 0.00000 -0.00002 -0.00002 -0.88287 D7 -2.98104 -0.00000 0.00000 -0.00002 -0.00002 -2.98106 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 0.00000 -0.00000 -0.00000 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.368556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947446 6.664912 2 9 0 -2.011507 10.803142 2.889734 3 9 0 2.350431 9.529460 -0.057389 4 8 0 1.107021 8.410681 4.442218 5 7 0 1.134175 11.170696 5.057507 6 7 0 2.182720 10.901417 5.860918 7 7 0 2.701757 12.555593 4.412712 8 7 0 -0.483063 7.355959 6.490672 9 7 0 3.712695 4.225002 12.039367 10 6 0 3.095496 11.756022 5.439322 11 6 0 1.462230 12.152979 4.199065 12 6 0 -0.086748 10.392950 5.137921 13 6 0 -0.044995 9.172815 4.182698 14 6 0 -1.330248 8.307962 4.366117 15 6 0 -1.303585 7.079382 3.446959 16 6 0 -1.463253 7.860838 5.798746 17 6 0 -2.194711 7.255916 8.035813 18 6 0 -0.876003 7.013143 7.769667 19 6 0 2.938087 4.698296 11.320499 20 6 0 0.107474 6.424448 8.696818 21 6 0 -0.142995 6.372019 10.074296 22 6 0 0.779602 5.803826 10.938403 23 6 0 1.975772 5.285773 10.427671 24 6 0 2.242413 5.340252 9.055334 25 6 0 1.310181 5.907532 8.199280 26 6 0 0.061078 9.664472 2.744108 27 6 0 1.175291 9.353174 1.965816 28 6 0 1.265837 9.842491 0.671814 29 6 0 0.286637 10.641011 0.103423 30 6 0 -0.829852 10.957613 0.870881 31 6 0 -0.920231 10.467504 2.162850 32 1 0 4.075918 11.808791 5.890963 33 1 0 0.774581 12.537124 3.457953 34 1 0 0.973775 7.975269 5.303791 35 1 0 -2.195503 8.928254 4.118771 36 1 0 -2.751228 7.051395 8.938363 37 1 0 -1.057092 6.792570 10.479342 38 1 0 0.584395 5.766368 12.004037 39 1 0 3.171408 4.937501 8.667884 40 1 0 1.505823 5.947220 7.134017 41 1 0 1.965606 8.736368 2.373618 42 1 0 0.400000 11.002636 -0.911416 43 1 0 -1.629128 11.578423 0.483679 44 1 0 -0.935011 11.038179 4.903688 45 1 0 -0.171309 10.052927 6.171593 46 1 0 -0.415657 6.478945 3.655548 47 1 0 -2.191453 6.465202 3.611189 48 1 0 -1.283125 7.386020 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828295 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660532 4.226026 4.800438 0.000000 5 N 5.455317 3.837923 5.507731 2.827897 0.000000 6 N 5.987608 5.140927 6.077561 3.061634 1.348119 7 N 7.641835 5.254085 5.409502 4.441211 2.188838 8 N 2.555509 5.214016 7.458546 2.799459 4.384250 9 N 9.343828 12.639390 13.278726 9.056827 10.180265 10 C 7.260405 5.787042 5.977168 4.017406 2.082106 11 C 6.584083 3.950096 5.078303 3.766974 1.345147 12 C 4.072517 2.987859 5.803164 2.416294 1.449831 13 C 4.022195 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882760 2.440620 3.840137 15 C 3.723256 3.831193 5.624515 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957838 4.272146 17 C 1.716959 6.252879 9.556529 5.014862 5.939469 18 C 2.539534 6.282293 8.832018 4.117939 5.355547 19 C 8.188716 11.525859 12.375049 8.027787 9.185376 20 C 3.984517 7.575306 9.555527 4.800608 6.068408 21 C 4.696665 8.645469 10.901269 6.118741 7.058800 22 C 6.071687 9.877475 11.715601 7.007376 7.969564 23 C 6.755366 10.156783 11.317497 6.807748 8.011197 24 C 6.293534 9.271118 10.030098 5.656632 7.155759 25 C 4.977566 7.949332 9.075962 4.519131 6.132097 26 C 5.240833 2.369259 3.620463 2.355752 2.961767 27 C 6.417442 3.621010 2.346358 2.650570 3.586590 28 C 7.575754 4.072224 1.343901 4.036242 4.584296 29 C 7.801859 3.615423 2.349607 4.946973 5.053893 30 C 6.868952 2.344342 3.607701 4.795079 4.629324 31 C 5.549094 1.353477 4.062833 3.679102 3.618578 32 H 8.065747 6.861155 6.599663 4.739236 3.123406 33 H 6.731994 3.330444 4.887431 4.255212 2.134246 34 H 4.165590 4.768276 5.749170 0.974499 3.208916 35 H 2.834427 2.249353 6.202199 3.358447 4.122685 36 H 2.452827 7.156026 10.634440 6.078575 6.864842 37 H 4.417731 8.636999 11.407213 6.614268 7.305200 38 H 6.771102 10.732116 12.757655 8.027866 8.818350 39 H 7.120633 9.729099 9.893962 5.846445 7.485844 40 H 4.918528 7.346123 8.078498 3.670622 5.633358 41 H 6.582508 4.511692 2.585901 2.263260 3.717591 42 H 8.834317 4.505986 2.589167 5.989950 6.016253 43 H 7.291847 2.556634 4.508647 5.761175 5.359290 44 H 4.094820 2.295669 6.138620 3.359553 2.079123 45 H 3.531333 3.836633 6.740432 2.705890 2.048143 46 H 4.207381 4.672461 5.544619 2.582441 5.136147 47 H 3.481043 4.401204 6.593698 3.918600 5.940818 48 H 4.619223 3.528214 4.881585 3.307315 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480319 6.441832 0.000000 9 N 9.224347 11.339604 7.628584 0.000000 10 C 1.319565 1.359512 5.768186 10.032835 0.000000 11 C 2.201651 1.320671 5.661009 11.374873 2.088868 12 C 2.435517 3.602599 3.348181 10.005463 3.474979 13 C 3.281341 4.363570 2.969783 10.016403 4.256142 14 C 4.615342 5.856758 2.477451 10.048910 5.712101 15 C 5.708718 6.853053 3.164481 10.350846 6.722527 16 C 4.747852 6.427218 1.301705 8.885668 6.006982 17 C 6.097683 8.073961 2.308075 7.753214 7.414783 18 C 5.302621 7.401910 1.381215 6.860045 6.610462 19 C 8.297971 10.464727 6.488041 1.157927 9.188282 20 C 5.691416 7.916743 2.466481 5.385890 6.925693 21 C 6.608854 8.853404 3.731776 4.830892 7.807580 22 C 7.330418 9.584659 4.877064 3.508253 8.428042 23 C 7.241099 9.463460 5.082471 2.596093 8.246304 24 C 6.413612 8.592211 4.250740 3.508556 7.413865 25 C 5.582844 7.776330 2.869322 4.832106 6.708916 26 C 3.968110 4.256290 4.434192 11.372070 4.565791 27 C 4.310891 4.309627 5.216639 11.585033 4.639624 28 C 5.374830 4.839122 6.565105 12.913735 5.453291 29 C 6.067264 5.297962 7.223639 13.977475 6.132272 30 C 5.829169 5.250749 6.683877 13.809339 6.075892 31 C 4.846884 4.747714 5.348165 12.568947 5.340562 32 H 2.099626 2.152036 6.400912 9.769782 1.080737 33 H 3.229958 2.150793 6.133802 12.303030 3.150014 34 H 3.214698 4.975874 1.978537 8.181330 4.337529 35 H 5.108550 6.101405 3.321216 10.943638 6.142865 36 H 6.974037 8.972891 3.350899 7.706297 8.280156 37 H 6.979173 9.173080 4.068957 5.637104 8.202539 38 H 8.164636 10.402164 5.836391 3.487594 9.234558 39 H 6.665197 8.738558 4.893297 3.488201 7.544641 40 H 5.159751 7.246127 2.520735 5.647900 6.256295 41 H 4.110454 4.391617 4.985142 10.808859 4.448988 42 H 7.003773 6.004673 8.298732 14.987763 6.940112 43 H 6.625951 5.928636 7.431462 14.701762 6.849235 44 H 3.264236 3.971106 4.035037 10.905891 4.128823 45 H 2.521489 4.196608 2.733612 9.136791 3.756164 46 H 5.583321 6.871479 2.968438 9.613114 6.584648 47 H 6.623795 7.853586 3.464601 10.531460 7.699784 48 H 6.029630 6.830788 4.169474 11.308891 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525566 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435062 2.956864 2.518799 1.506663 2.483359 17 C 7.216306 4.762590 4.810641 3.914175 4.677911 18 C 6.680902 4.355698 4.268618 3.669748 4.344309 19 C 10.414667 8.933251 8.936907 8.922545 9.254944 20 C 7.408185 5.334086 5.287158 4.936562 5.475495 21 C 8.397297 6.367013 6.524185 6.143351 6.765274 22 C 9.284201 7.446892 7.594049 7.342827 7.879622 23 C 9.285353 7.636668 7.628386 7.536964 7.918432 24 C 8.402695 6.804474 6.607825 6.599997 6.859485 25 C 7.418251 5.607343 5.350841 5.237086 5.548834 26 C 3.205120 2.506566 1.523982 2.531170 3.006492 27 C 3.592860 3.568771 2.536965 3.623760 3.675423 28 C 4.221188 4.698788 3.806975 4.768890 4.683816 29 C 4.521322 5.054416 4.348111 5.121328 5.137435 30 C 4.214184 4.367915 3.843129 4.414490 4.679879 31 C 3.558528 3.090518 2.553830 3.112254 3.643524 32 H 3.132467 4.460882 5.181550 6.618730 7.568323 33 H 1.081515 2.856863 3.537731 4.810497 5.840021 34 H 4.348824 2.645261 1.931025 2.509670 3.071939 35 H 4.876916 2.762399 2.165313 1.092981 2.159902 36 H 8.138817 5.719161 5.868600 4.950109 5.679082 37 H 8.632662 6.514222 6.807175 6.304169 7.042545 38 H 10.123091 8.306578 8.554142 8.274260 8.860703 39 H 8.657641 7.268985 6.957012 7.080262 7.202171 40 H 6.864932 5.126909 4.638941 4.612772 4.771683 41 H 3.906261 3.820705 2.739667 3.875079 3.819067 42 H 5.344964 6.099436 5.431047 6.173118 6.106517 43 H 4.867310 5.044428 4.688195 5.085133 5.397071 44 H 2.736062 1.091209 2.188959 2.810566 4.234381 45 H 3.312029 1.091442 2.178590 2.765463 4.188991 46 H 6.001378 4.198219 2.769876 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788080 4.239787 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539917 4.939358 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722142 1.400446 26 C 3.861022 6.236334 5.758812 10.319621 6.777512 27 C 4.886750 7.252604 6.585457 10.596482 7.417820 28 C 6.136800 8.537813 7.935503 11.943771 8.799177 29 C 6.574814 8.974339 8.560634 12.967993 9.573816 30 C 5.854490 8.179342 7.946963 12.750331 9.092494 31 C 4.506586 6.813978 6.585664 11.490558 7.752111 32 H 6.802738 8.040512 7.144879 9.018518 7.253448 33 H 5.688133 7.593725 7.199283 11.311393 8.078090 34 H 2.489414 4.245081 3.229227 7.127261 3.829902 35 H 2.120821 4.259100 4.328715 9.803631 5.703619 36 H 3.488736 1.079879 2.209928 6.601512 2.936595 37 H 4.818106 2.734905 2.724662 4.588572 2.160815 38 H 6.861874 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879609 4.636445 2.673579 3.405810 40 H 3.776281 4.027391 2.685766 4.597589 2.150692 41 H 4.924949 7.180559 6.337318 9.863996 6.984303 42 H 7.639953 10.041083 9.638747 13.993082 10.647231 43 H 6.488288 8.720016 8.631026 13.624694 9.850630 44 H 3.343002 5.069770 4.941481 9.816847 6.063095 45 H 2.571650 3.923357 3.505812 8.053052 4.429485 46 H 2.756879 4.791183 4.174118 8.553934 5.068633 47 H 2.695085 4.494723 4.395860 9.426962 5.581250 48 H 3.437676 5.711740 5.399179 10.229342 6.521010 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407347 1.386972 0.000000 26 C 8.038256 9.086657 9.048547 7.955418 6.740457 27 C 8.739143 9.657212 9.422712 8.216055 7.123673 28 C 10.121051 11.043102 10.790943 9.565943 8.494034 29 C 10.854824 11.875949 11.752526 10.585831 9.433789 30 C 10.305450 11.423960 11.461829 10.391286 9.153605 31 C 8.942488 10.082146 10.175679 9.154090 7.887115 32 H 8.053446 8.508933 8.218400 7.430813 6.913934 33 H 9.089910 10.064515 10.129261 9.234726 8.168142 34 H 5.155124 6.041665 5.872949 4.756766 3.573872 35 H 6.798192 8.069739 8.394607 7.545761 6.169695 36 H 2.924855 4.245392 5.261178 5.279975 4.283656 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145329 1.083807 41 H 8.326872 9.130276 8.762105 7.500370 6.509242 42 H 11.934125 12.945653 12.796112 11.610046 10.478230 43 H 11.013409 12.183973 12.307548 11.286137 10.016439 44 H 7.009675 8.170443 8.489831 7.732953 6.498104 45 H 5.364790 6.456126 6.741655 6.029205 4.846713 46 H 6.425427 7.411100 7.280401 6.125328 4.893928 47 H 6.780606 7.934271 8.075967 7.110794 5.798536 48 H 7.825697 8.926545 8.915964 7.805395 6.523563 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533511 5.463559 6.245191 7.015553 7.070524 33 H 3.044798 3.539008 3.907039 3.884097 3.429578 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022191 4.969730 5.021710 4.065967 36 H 7.287389 8.326593 9.605357 10.008504 9.167033 37 H 8.326583 9.166262 10.530225 11.147906 10.474815 38 H 10.060584 10.676151 12.062273 12.863725 12.365123 39 H 8.192040 8.270451 9.572213 10.686530 10.632266 40 H 5.930982 6.198392 7.549225 8.540921 8.353818 41 H 2.150783 1.082290 2.146934 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746462 3.990452 4.917536 4.969176 4.034982 45 H 3.457247 4.471191 5.688343 6.113776 5.417535 46 H 3.347474 3.694253 4.800369 5.516666 5.290028 47 H 4.007624 4.731025 5.656754 5.990220 5.435531 48 H 2.667858 3.178201 3.938768 4.281100 3.911039 31 32 33 34 35 31 C 0.000000 32 H 6.376471 0.000000 33 H 2.972038 4.165193 0.000000 34 H 4.434412 4.966282 4.925172 0.000000 35 H 2.796648 7.125228 4.720384 3.515221 0.000000 36 H 7.805763 8.861681 8.518184 5.285765 5.201914 37 H 9.093290 8.518421 9.254990 5.684147 6.805439 38 H 11.009702 9.277461 10.904809 7.065702 8.938836 39 H 9.467730 7.466194 9.520632 5.037334 8.088527 40 H 7.143613 6.519861 7.581226 2.783124 5.628329 41 H 3.371841 5.124930 4.127962 3.185736 4.516326 42 H 3.388286 7.773971 4.646111 6.937072 6.028472 43 H 2.134547 7.863800 3.942491 6.556776 4.534101 44 H 2.799658 5.165071 2.694381 3.631111 2.580062 45 H 4.099120 4.604428 3.798656 2.526057 3.094564 46 H 4.288514 7.319740 6.177155 2.624159 3.062930 47 H 4.442084 8.545832 6.759370 3.894082 2.514812 48 H 3.111736 7.776601 5.647110 3.725568 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753667 4.298180 4.959721 2.479204 0.000000 41 H 8.257332 8.866669 10.172198 7.450042 5.536437 42 H 11.070714 12.230991 13.937770 11.671741 9.566037 43 H 9.655816 11.097067 13.091918 11.581373 9.260959 44 H 5.955813 7.009139 8.973045 8.261363 6.070412 45 H 4.829098 5.474599 7.277573 6.600970 4.538266 46 H 5.804371 6.861047 8.438314 6.353471 4.009309 47 H 5.388484 6.968894 8.867559 7.527570 5.133076 48 H 6.710689 8.105470 9.918252 8.070915 5.680737 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484770 5.966486 4.506678 0.000000 45 H 4.552400 7.169196 6.066692 1.778074 0.000000 46 H 3.522743 6.479679 6.126822 4.755439 4.377617 47 H 4.896010 6.910708 6.020179 4.915417 4.848548 48 H 3.518285 5.183654 4.622078 4.442294 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926019600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000053 -0.000014 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 4.00D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3099 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000180 -0.000002796 -0.000001172 2 9 -0.000000917 -0.000001363 -0.000000323 3 9 0.000001093 0.000002897 0.000000882 4 8 0.000000652 0.000000845 0.000000221 5 7 -0.000002163 0.000000895 0.000000664 6 7 -0.000001753 0.000001259 0.000001682 7 7 -0.000003244 0.000002177 0.000001985 8 7 0.000000544 -0.000001003 -0.000000913 9 7 0.000001380 0.000001179 0.000000153 10 6 -0.000002627 0.000002303 0.000001245 11 6 -0.000002187 0.000001370 0.000000969 12 6 -0.000001626 -0.000000412 0.000000218 13 6 -0.000000366 -0.000000163 0.000000118 14 6 0.000000527 -0.000001061 -0.000000532 15 6 0.000001688 -0.000000792 -0.000000886 16 6 0.000000423 -0.000001544 -0.000000804 17 6 0.000000098 -0.000002460 -0.000001129 18 6 0.000000360 -0.000001604 -0.000000445 19 6 0.000000780 0.000000951 -0.000000132 20 6 0.000000643 -0.000000880 -0.000000710 21 6 0.000000146 -0.000001491 -0.000000382 22 6 0.000000319 -0.000000848 -0.000000449 23 6 0.000001242 0.000000072 -0.000000219 24 6 0.000001317 0.000000686 0.000000038 25 6 0.000001453 0.000000144 -0.000000350 26 6 0.000000025 0.000000371 0.000000075 27 6 0.000000553 0.000001433 0.000000499 28 6 0.000000495 0.000001884 0.000000639 29 6 0.000000125 0.000001190 0.000000391 30 6 -0.000000422 0.000000103 0.000000261 31 6 -0.000000643 -0.000000187 -0.000000030 32 1 -0.000002863 0.000002908 0.000002025 33 1 -0.000002541 0.000000830 0.000001138 34 1 0.000000455 0.000000518 0.000000055 35 1 0.000000177 -0.000001774 -0.000000742 36 1 0.000000009 -0.000003241 -0.000001368 37 1 -0.000000244 -0.000002290 -0.000000832 38 1 0.000000013 -0.000001255 -0.000000533 39 1 0.000001830 0.000001548 0.000000075 40 1 0.000001567 0.000000541 -0.000000197 41 1 0.000000849 0.000002028 0.000000609 42 1 0.000000122 0.000001508 0.000000596 43 1 -0.000000835 -0.000000465 0.000000050 44 1 -0.000001902 -0.000000939 0.000000270 45 1 -0.000001434 -0.000000582 0.000000185 46 1 0.000002359 -0.000000221 -0.000000710 47 1 0.000002391 -0.000001600 -0.000001338 48 1 0.000001954 -0.000000670 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 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 0.000000572 RMS 0.000000119 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 133 220 DE= -2.73D-11 DEPred=-1.37D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.95688084D-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: 0.21429 0.78571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.686450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947504 6.664932 2 9 0 -2.011507 10.803131 2.889729 3 9 0 2.350443 9.529464 -0.057384 4 8 0 1.107029 8.410685 4.442222 5 7 0 1.134162 11.170710 5.057498 6 7 0 2.182716 10.901442 5.860900 7 7 0 2.701721 12.555630 4.412695 8 7 0 -0.483063 7.355945 6.490670 9 7 0 3.712678 4.224952 12.039357 10 6 0 3.095478 11.756059 5.439299 11 6 0 1.462197 12.153000 4.199057 12 6 0 -0.086751 10.392949 5.137920 13 6 0 -0.044991 9.172813 4.182699 14 6 0 -1.330240 8.307954 4.366117 15 6 0 -1.303566 7.079369 3.446968 16 6 0 -1.463247 7.860843 5.798749 17 6 0 -2.194696 7.255970 8.035832 18 6 0 -0.875998 7.013156 7.769675 19 6 0 2.938073 4.698255 11.320492 20 6 0 0.107474 6.424446 8.696822 21 6 0 -0.142993 6.372015 10.074300 22 6 0 0.779600 5.803810 10.938404 23 6 0 1.975763 5.285745 10.427668 24 6 0 2.242400 5.340223 9.055330 25 6 0 1.310174 5.907516 8.199280 26 6 0 0.061083 9.664468 2.744108 27 6 0 1.175298 9.353173 1.965819 28 6 0 1.265846 9.842491 0.671816 29 6 0 0.286645 10.641007 0.103423 30 6 0 -0.829847 10.957606 0.870879 31 6 0 -0.920227 10.467496 2.162847 32 1 0 4.075903 11.808839 5.890933 33 1 0 0.774538 12.537140 3.457952 34 1 0 0.973779 7.975264 5.303791 35 1 0 -2.195497 8.928240 4.118763 36 1 0 -2.751210 7.051477 8.938391 37 1 0 -1.057085 6.792574 10.479350 38 1 0 0.584394 5.766352 12.004038 39 1 0 3.171390 4.937462 8.667876 40 1 0 1.505814 5.947204 7.134016 41 1 0 1.965615 8.736370 2.373623 42 1 0 0.400010 11.002633 -0.911415 43 1 0 -1.629125 11.578413 0.483675 44 1 0 -0.935024 11.038168 4.903694 45 1 0 -0.171302 10.052924 6.171593 46 1 0 -0.415635 6.478938 3.655565 47 1 0 -2.191430 6.465184 3.611199 48 1 0 -1.283104 7.385999 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828270 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660524 4.226026 4.800438 0.000000 5 N 5.455275 3.837912 5.507726 2.827904 0.000000 6 N 5.987578 5.140917 6.077544 3.061637 1.348120 7 N 7.641792 5.254064 5.409500 4.441225 2.188838 8 N 2.555509 5.214020 7.458549 2.799465 4.384271 9 N 9.343829 12.639399 13.278730 9.056833 10.180307 10 C 7.260371 5.787026 5.977151 4.017415 2.082106 11 C 6.584035 3.950076 5.078309 3.766988 1.345147 12 C 4.072473 2.987858 5.803164 2.416293 1.449831 13 C 4.022177 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723282 3.831201 5.624520 2.928122 5.027464 16 C 1.734122 4.173733 7.184903 2.957838 4.272143 17 C 1.716959 6.252862 9.556527 5.014856 5.939441 18 C 2.539534 6.282289 8.832020 4.117939 5.355549 19 C 8.188716 11.525868 12.375054 8.027793 9.185417 20 C 3.984517 7.575308 9.555530 4.800611 6.068426 21 C 4.696665 8.645473 10.901272 6.118744 7.058818 22 C 6.071687 9.877482 11.715604 7.007380 7.969591 23 C 6.755367 10.156791 11.317502 6.807754 8.011232 24 C 6.293536 9.271123 10.030103 5.656639 7.155797 25 C 4.977568 7.949335 9.075966 4.519137 6.132127 26 C 5.240819 2.369259 3.620463 2.355752 2.961763 27 C 6.417435 3.621010 2.346358 2.650570 3.586588 28 C 7.575747 4.072224 1.343901 4.036242 4.584289 29 C 7.801849 3.615423 2.349607 4.946974 5.053883 30 C 6.868938 2.344342 3.607701 4.795080 4.629312 31 C 5.549076 1.353477 4.062833 3.679102 3.618568 32 H 8.065717 6.861139 6.599640 4.739244 3.123406 33 H 6.731940 3.330422 4.887451 4.255228 2.134246 34 H 4.165581 4.768276 5.749169 0.974498 3.208934 35 H 2.834423 2.249354 6.202197 3.358447 4.122684 36 H 2.452826 7.156003 10.634437 6.078568 6.864804 37 H 4.417730 8.637004 11.407216 6.614271 7.305212 38 H 6.771101 10.732123 12.757658 8.027870 8.818376 39 H 7.120636 9.729105 9.893968 5.846454 7.485888 40 H 4.918532 7.346124 8.078503 3.670630 5.633389 41 H 6.582503 4.511692 2.585901 2.263260 3.717595 42 H 8.834308 4.505986 2.589167 5.989950 6.016241 43 H 7.291831 2.556634 4.508647 5.761175 5.359276 44 H 4.094757 2.295672 6.138630 3.359553 2.079123 45 H 3.531291 3.836639 6.740428 2.705882 2.048143 46 H 4.207408 4.672467 5.544626 2.582437 5.136148 47 H 3.481084 4.401213 6.593703 3.918597 5.940818 48 H 4.619245 3.528226 4.881589 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480350 6.441859 0.000000 9 N 9.224404 11.339674 7.628584 0.000000 10 C 1.319565 1.359512 5.768218 10.032909 0.000000 11 C 2.201651 1.320671 5.661030 11.374925 2.088868 12 C 2.435518 3.602599 3.348191 10.005482 3.474980 13 C 3.281341 4.363574 2.969789 10.016411 4.256143 14 C 4.615346 5.856759 2.477449 10.048907 5.712104 15 C 5.708719 6.853057 3.164466 10.350823 6.722529 16 C 4.747857 6.427218 1.301705 8.885667 6.006986 17 C 6.097666 8.073934 2.308075 7.753216 7.414764 18 C 5.302633 7.401919 1.381215 6.860045 6.610477 19 C 8.298026 10.464792 6.488041 1.157927 9.188352 20 C 5.691447 7.916772 2.466481 5.385890 6.925729 21 C 6.608886 8.853432 3.731779 4.830893 7.807616 22 C 7.330458 9.584701 4.877066 3.508253 8.428090 23 C 7.241150 9.463517 5.082471 2.596093 8.246366 24 C 6.413665 8.592271 4.250737 3.508555 7.413931 25 C 5.582888 7.776377 2.869319 4.832105 6.708968 26 C 3.968101 4.256286 4.434197 11.372077 4.565782 27 C 4.310880 4.309628 5.216643 11.585039 4.639614 28 C 5.374813 4.839115 6.565109 12.913741 5.453273 29 C 6.067245 5.297943 7.223643 13.977481 6.132248 30 C 5.829151 5.250726 6.683882 13.809347 6.075868 31 C 4.846872 4.747697 5.348170 12.568955 5.340545 32 H 2.099626 2.152036 6.400947 9.769872 1.080737 33 H 3.229959 2.150793 6.133818 12.303075 3.150014 34 H 3.214719 4.975901 1.978542 8.181336 4.337555 35 H 5.108553 6.101401 3.321217 10.943640 6.142865 36 H 6.974009 8.972852 3.350900 7.706301 8.280126 37 H 6.979196 9.173098 4.068962 5.637104 8.202565 38 H 8.164675 10.402204 5.836394 3.487596 9.234605 39 H 6.665257 8.738629 4.893293 3.488200 7.544716 40 H 5.159795 7.246176 2.520730 5.647899 6.256348 41 H 4.110446 4.391630 4.985146 10.808864 4.448987 42 H 7.003752 6.004650 8.298736 14.987769 6.940085 43 H 6.625932 5.928607 7.431466 14.701770 6.849207 44 H 3.264237 3.971106 4.035037 10.905904 4.128824 45 H 2.521490 4.196608 2.733624 9.136805 3.756164 46 H 5.583321 6.871487 2.968419 9.613084 6.584651 47 H 6.623798 7.853589 3.464582 10.531428 7.699786 48 H 6.029628 6.830791 4.169462 11.308868 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339671 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827248 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956855 2.518796 1.506663 2.483360 17 C 7.216274 4.762558 4.810629 3.914175 4.677925 18 C 6.680903 4.355691 4.268617 3.669747 4.344306 19 C 10.414715 8.933269 8.936914 8.922543 9.254923 20 C 7.408205 5.334090 5.287161 4.936560 5.475484 21 C 8.397316 6.367018 6.524189 6.143352 6.765266 22 C 9.284231 7.446903 7.594055 7.342827 7.879609 23 C 9.285394 7.636683 7.628394 7.536963 7.918413 24 C 8.402740 6.804490 6.607832 6.599993 6.859463 25 C 7.418286 5.607355 5.350846 5.237082 5.548814 26 C 3.205120 2.506567 1.523982 2.531171 3.006495 27 C 3.592867 3.568771 2.536965 3.623760 3.675426 28 C 4.221189 4.698788 3.806975 4.768892 4.683822 29 C 4.521312 5.054416 4.348111 5.121330 5.137444 30 C 4.214167 4.367914 3.843128 4.414492 4.679889 31 C 3.558514 3.090518 2.553830 3.112255 3.643532 32 H 3.132467 4.460882 5.181551 6.618734 7.568325 33 H 1.081515 2.856863 3.537737 4.810496 5.840026 34 H 4.348847 2.645267 1.931026 2.509665 3.071924 35 H 4.876910 2.762401 2.165313 1.092981 2.159902 36 H 8.138773 5.719121 5.868586 4.950109 5.679101 37 H 8.632672 6.514224 6.807179 6.304174 7.042542 38 H 10.123119 8.306588 8.554148 8.274261 8.860692 39 H 8.657695 7.269004 6.957020 7.080256 7.202144 40 H 6.864968 5.126920 4.638946 4.612766 4.771660 41 H 3.906277 3.820706 2.739667 3.875079 3.819066 42 H 5.344952 6.099435 5.431046 6.173120 6.106527 43 H 4.867288 5.044427 4.688195 5.085135 5.397082 44 H 2.736061 1.091209 2.188959 2.810561 4.234379 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001385 4.198216 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155706 3.758877 2.487237 3.722142 1.400446 26 C 3.861020 6.236325 5.758811 10.319628 6.777514 27 C 4.886750 7.252599 6.585457 10.596488 7.417823 28 C 6.136800 8.537808 7.935504 11.943777 8.799180 29 C 6.574814 8.974333 8.560634 12.968000 9.573818 30 C 5.854489 8.179332 7.946962 12.750338 9.092496 31 C 4.506584 6.813966 6.585662 11.490566 7.752113 32 H 6.802746 8.040499 7.144899 9.018602 7.253491 33 H 5.688125 7.593688 7.199279 11.311434 8.078104 34 H 2.489412 4.245076 3.229228 7.127267 3.829906 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818111 2.734900 2.724663 4.588571 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636445 2.673580 3.405810 40 H 3.776278 4.027396 2.685767 4.597589 2.150692 41 H 4.924950 7.180556 6.337319 9.864001 6.984305 42 H 7.639953 10.041077 9.638747 13.993088 10.647234 43 H 6.488287 8.720004 8.631024 13.624702 9.850632 44 H 3.342983 5.069722 4.941463 9.816857 6.063089 45 H 2.571644 3.923323 3.505803 8.053065 4.429487 46 H 2.756881 4.791198 4.174114 8.553906 5.068618 47 H 2.695087 4.494745 4.395857 9.426932 5.581235 48 H 3.437677 5.711751 5.399176 10.229321 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086662 9.048553 7.955424 6.740461 27 C 8.739146 9.657217 9.422718 8.216060 7.123678 28 C 10.121054 11.043106 10.790948 9.565949 8.494039 29 C 10.854828 11.875954 11.752531 10.585837 9.433793 30 C 10.305454 11.423965 11.461836 10.391292 9.153609 31 C 8.942492 10.082151 10.175686 9.154096 7.887118 32 H 8.053490 8.508992 8.218474 7.430891 6.913996 33 H 9.089923 10.064537 10.129295 9.234764 8.168170 34 H 5.155128 6.041670 5.872955 4.756773 3.573877 35 H 6.798198 8.069744 8.394609 7.545760 6.169694 36 H 2.924851 4.245390 5.261181 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130280 8.762109 7.500376 6.509247 42 H 11.934129 12.945658 12.796117 11.610052 10.478234 43 H 11.013414 12.183979 12.307555 11.286142 10.016442 44 H 7.009670 8.170444 8.489838 7.732961 6.498106 45 H 5.364795 6.456134 6.741666 6.029216 4.846719 46 H 6.425413 7.411081 7.280376 6.125300 4.893903 47 H 6.780594 7.934253 8.075941 7.110764 5.798510 48 H 7.825689 8.926533 8.915946 7.805373 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533500 5.463545 6.245168 7.015524 7.070497 33 H 3.044805 3.539027 3.907054 3.884099 3.429567 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287377 8.326586 9.605350 10.008494 9.167019 37 H 8.326587 9.166265 10.530229 11.147911 10.474820 38 H 10.060590 10.676156 12.062277 12.863730 12.365130 39 H 8.192047 8.270457 9.572219 10.686536 10.632272 40 H 5.930986 6.198397 7.549229 8.540925 8.353821 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990461 4.917546 4.969186 4.034991 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347478 3.694257 4.800377 5.516677 5.290039 47 H 4.007628 4.731027 5.656760 5.990230 5.435542 48 H 2.667863 3.178204 3.938775 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376453 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966308 4.925193 0.000000 35 H 2.796646 7.125230 4.720375 3.515219 0.000000 36 H 7.805747 8.861657 8.518134 5.285758 5.201911 37 H 9.093295 8.518453 9.254994 5.684151 6.805448 38 H 11.009709 9.277518 10.904830 7.065708 8.938842 39 H 9.467736 7.466283 9.520678 5.037341 8.088524 40 H 7.143616 6.519922 7.581257 2.783130 5.628324 41 H 3.371841 5.124925 4.127988 3.185735 4.516324 42 H 3.388286 7.773937 4.646112 6.937072 6.028470 43 H 2.134547 7.863770 3.942471 6.556776 4.534100 44 H 2.799666 5.165072 2.694381 3.631114 2.580059 45 H 4.099123 4.604428 3.798656 2.526057 3.094575 46 H 4.288521 7.319743 6.177165 2.624140 3.062930 47 H 4.442092 8.545836 6.759371 3.894067 2.514813 48 H 3.111748 7.776599 5.647119 3.725554 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709139 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753677 4.298181 4.959721 2.479204 0.000000 41 H 8.257329 8.866672 10.172201 7.450049 5.536443 42 H 11.070705 12.230996 13.937775 11.671747 9.566040 43 H 9.655799 11.097072 13.091925 11.581379 9.260961 44 H 5.955755 7.009130 8.973046 8.261375 6.070415 45 H 4.829056 5.474602 7.277581 6.600983 4.538272 46 H 5.804392 6.861040 8.438296 6.353438 4.009281 47 H 5.388513 6.968890 8.867543 7.527534 5.133046 48 H 6.710706 8.105468 9.918241 8.070888 5.680715 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484778 5.966496 4.506685 0.000000 45 H 4.552395 7.169195 6.066694 1.778074 0.000000 46 H 3.522744 6.479691 6.126833 4.755435 4.377610 47 H 4.896009 6.910719 6.020192 4.915413 4.848548 48 H 3.518282 5.183666 4.622093 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926484481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000039 0.000010 -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 3.55D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2768 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000026 -0.000002999 -0.000001248 2 9 -0.000000978 -0.000001314 -0.000000267 3 9 0.000001026 0.000002890 0.000000904 4 8 0.000000449 0.000000854 0.000000205 5 7 -0.000002037 0.000000641 0.000000989 6 7 -0.000002158 0.000001482 0.000001097 7 7 -0.000002748 0.000002143 0.000001783 8 7 0.000000645 -0.000000790 -0.000000476 9 7 0.000001296 0.000001256 0.000000172 10 6 -0.000002631 0.000002289 0.000001588 11 6 -0.000002554 0.000001126 0.000001233 12 6 -0.000001342 -0.000000185 0.000000294 13 6 -0.000000113 -0.000000016 0.000000010 14 6 0.000000549 -0.000001086 -0.000000615 15 6 0.000001826 -0.000000860 -0.000000870 16 6 0.000000432 -0.000001575 -0.000000722 17 6 0.000000151 -0.000002693 -0.000001172 18 6 0.000000460 -0.000001500 -0.000000785 19 6 0.000001071 0.000000797 -0.000000077 20 6 0.000000609 -0.000000916 -0.000000551 21 6 0.000000206 -0.000001454 -0.000000645 22 6 0.000000417 -0.000000902 -0.000000487 23 6 0.000000986 0.000000193 -0.000000177 24 6 0.000001373 0.000000728 -0.000000032 25 6 0.000001222 0.000000156 -0.000000260 26 6 -0.000000013 0.000000399 0.000000160 27 6 0.000000498 0.000001472 0.000000473 28 6 0.000000539 0.000001851 0.000000609 29 6 0.000000081 0.000001181 0.000000464 30 6 -0.000000431 0.000000108 0.000000167 31 6 -0.000000492 -0.000000264 0.000000031 32 1 -0.000002823 0.000002935 0.000001997 33 1 -0.000002626 0.000000840 0.000001004 34 1 0.000000482 0.000000549 0.000000110 35 1 0.000000124 -0.000001741 -0.000000762 36 1 0.000000017 -0.000003320 -0.000001379 37 1 -0.000000282 -0.000002279 -0.000000859 38 1 0.000000042 -0.000001287 -0.000000551 39 1 0.000001828 0.000001580 0.000000131 40 1 0.000001530 0.000000563 -0.000000202 41 1 0.000000860 0.000002023 0.000000595 42 1 0.000000123 0.000001506 0.000000587 43 1 -0.000000811 -0.000000454 0.000000041 44 1 -0.000001871 -0.000000912 0.000000150 45 1 -0.000001483 -0.000000580 0.000000180 46 1 0.000002278 -0.000000202 -0.000000713 47 1 0.000002294 -0.000001628 -0.000001318 48 1 0.000001950 -0.000000610 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000039 Search for a local minimum. Step number 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= 3.41D-11 DEPred=-5.69D-11 R=-6.00D-01 Trust test=-6.00D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.54876273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69707 0.30293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 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3.14080 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 0.00000 -0.00000 -3.11092 D102 0.02602 0.00000 -0.00000 0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 -0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 -0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 -0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000007 0.000004 NO Predicted change in Energy=-7.061681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947487 6.664926 2 9 0 -2.011507 10.803135 2.889731 3 9 0 2.350440 9.529464 -0.057386 4 8 0 1.107026 8.410683 4.442221 5 7 0 1.134165 11.170705 5.057501 6 7 0 2.182716 10.901434 5.860906 7 7 0 2.701731 12.555618 4.412700 8 7 0 -0.483064 7.355948 6.490670 9 7 0 3.712684 4.224969 12.039360 10 6 0 3.095483 11.756048 5.439306 11 6 0 1.462206 12.152993 4.199059 12 6 0 -0.086750 10.392948 5.137921 13 6 0 -0.044992 9.172813 4.182698 14 6 0 -1.330243 8.307955 4.366117 15 6 0 -1.303571 7.079372 3.446964 16 6 0 -1.463249 7.860841 5.798748 17 6 0 -2.194701 7.255955 8.035826 18 6 0 -0.876000 7.013152 7.769672 19 6 0 2.938078 4.698269 11.320495 20 6 0 0.107474 6.424446 8.696820 21 6 0 -0.142992 6.372018 10.074299 22 6 0 0.779601 5.803818 10.938404 23 6 0 1.975766 5.285754 10.427669 24 6 0 2.242403 5.340230 9.055331 25 6 0 1.310175 5.907519 8.199280 26 6 0 0.061081 9.664469 2.744108 27 6 0 1.175296 9.353174 1.965818 28 6 0 1.265844 9.842492 0.671816 29 6 0 0.286643 10.641010 0.103424 30 6 0 -0.829848 10.957610 0.870880 31 6 0 -0.920228 10.467499 2.162848 32 1 0 4.075907 11.808825 5.890942 33 1 0 0.774551 12.537134 3.457952 34 1 0 0.973777 7.975264 5.303790 35 1 0 -2.195499 8.928243 4.118765 36 1 0 -2.751215 7.051454 8.938383 37 1 0 -1.057085 6.792576 10.479348 38 1 0 0.584396 5.766362 12.004038 39 1 0 3.171394 4.937470 8.667878 40 1 0 1.505815 5.947205 7.134016 41 1 0 1.965612 8.736369 2.373621 42 1 0 0.400008 11.002637 -0.911414 43 1 0 -1.629125 11.578419 0.483677 44 1 0 -0.935021 11.038169 4.903694 45 1 0 -0.171303 10.052923 6.171593 46 1 0 -0.415641 6.478940 3.655559 47 1 0 -2.191436 6.465188 3.611195 48 1 0 -1.283110 7.386005 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828277 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660526 4.226026 4.800438 0.000000 5 N 5.455286 3.837914 5.507727 2.827902 0.000000 6 N 5.987586 5.140919 6.077550 3.061637 1.348119 7 N 7.641804 5.254069 5.409499 4.441221 2.188838 8 N 2.555509 5.214019 7.458548 2.799464 4.384265 9 N 9.343828 12.639396 13.278729 9.056831 10.180293 10 C 7.260380 5.787030 5.977155 4.017412 2.082106 11 C 6.584048 3.950081 5.078306 3.766983 1.345147 12 C 4.072485 2.987858 5.803164 2.416294 1.449831 13 C 4.022182 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723275 3.831199 5.624519 2.928123 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272144 17 C 1.716959 6.252866 9.556528 5.014858 5.939448 18 C 2.539534 6.282290 8.832020 4.117939 5.355548 19 C 8.188716 11.525864 12.375053 8.027791 9.185403 20 C 3.984517 7.575307 9.555530 4.800610 6.068420 21 C 4.696665 8.645470 10.901271 6.118743 7.058810 22 C 6.071687 9.877478 11.715603 7.007378 7.969581 23 C 6.755367 10.156788 11.317501 6.807752 8.011220 24 C 6.293535 9.271122 10.030103 5.656638 7.155787 25 C 4.977568 7.949335 9.075966 4.519136 6.132119 26 C 5.240823 2.369259 3.620463 2.355752 2.961764 27 C 6.417437 3.621010 2.346358 2.650570 3.586589 28 C 7.575749 4.072224 1.343901 4.036242 4.584291 29 C 7.801852 3.615423 2.349607 4.946974 5.053885 30 C 6.868942 2.344342 3.607701 4.795080 4.629314 31 C 5.549081 1.353477 4.062833 3.679102 3.618570 32 H 8.065725 6.861143 6.599646 4.739242 3.123406 33 H 6.731955 3.330427 4.887443 4.255223 2.134246 34 H 4.165584 4.768276 5.749169 0.974498 3.208930 35 H 2.834424 2.249354 6.202197 3.358447 4.122684 36 H 2.452826 7.156009 10.634438 6.078570 6.864814 37 H 4.417731 8.637001 11.407214 6.614269 7.305205 38 H 6.771102 10.732119 12.757656 8.027868 8.818365 39 H 7.120635 9.729104 9.893968 5.846452 7.485876 40 H 4.918531 7.346125 8.078504 3.670629 5.633382 41 H 6.582504 4.511692 2.585901 2.263260 3.717594 42 H 8.834311 4.505986 2.589167 5.989950 6.016243 43 H 7.291835 2.556634 4.508647 5.761175 5.359278 44 H 4.094773 2.295672 6.138628 3.359553 2.079124 45 H 3.531303 3.836637 6.740428 2.705884 2.048143 46 H 4.207401 4.672466 5.544624 2.582437 5.136147 47 H 3.481073 4.401212 6.593702 3.918598 5.940818 48 H 4.619239 3.528223 4.881588 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480341 6.441851 0.000000 9 N 9.224385 11.339651 7.628584 0.000000 10 C 1.319565 1.359512 5.768209 10.032886 0.000000 11 C 2.201651 1.320671 5.661024 11.374908 2.088868 12 C 2.435518 3.602599 3.348187 10.005474 3.474979 13 C 3.281341 4.363572 2.969787 10.016407 4.256143 14 C 4.615345 5.856759 2.477450 10.048908 5.712103 15 C 5.708719 6.853055 3.164470 10.350830 6.722529 16 C 4.747856 6.427217 1.301705 8.885667 6.006985 17 C 6.097670 8.073941 2.308075 7.753215 7.414769 18 C 5.302629 7.401916 1.381215 6.860045 6.610472 19 C 8.298008 10.464771 6.488041 1.157927 9.188330 20 C 5.691437 7.916762 2.466481 5.385890 6.925718 21 C 6.608874 8.853422 3.731778 4.830892 7.807603 22 C 7.330444 9.584686 4.877065 3.508253 8.428073 23 C 7.241134 9.463499 5.082471 2.596092 8.246347 24 C 6.413650 8.592254 4.250738 3.508555 7.413912 25 C 5.582876 7.776364 2.869320 4.832105 6.708954 26 C 3.968104 4.256287 4.434195 11.372074 4.565785 27 C 4.310884 4.309627 5.216642 11.585037 4.639617 28 C 5.374818 4.839116 6.565108 12.913739 5.453278 29 C 6.067250 5.297946 7.223642 13.977479 6.132253 30 C 5.829156 5.250730 6.683881 13.809344 6.075873 31 C 4.846875 4.747701 5.348168 12.568952 5.340550 32 H 2.099626 2.152036 6.400937 9.769843 1.080737 33 H 3.229959 2.150793 6.133813 12.303059 3.150014 34 H 3.214714 4.975893 1.978540 8.181334 4.337549 35 H 5.108553 6.101402 3.321217 10.943639 6.142865 36 H 6.974016 8.972862 3.350900 7.706300 8.280134 37 H 6.979186 9.173090 4.068961 5.637104 8.202554 38 H 8.164660 10.402189 5.836393 3.487595 9.234587 39 H 6.665241 8.738610 4.893294 3.488200 7.544696 40 H 5.159786 7.246164 2.520732 5.647899 6.256336 41 H 4.110450 4.391626 4.985145 10.808862 4.448988 42 H 7.003757 6.004654 8.298735 14.987767 6.940091 43 H 6.625936 5.928613 7.431465 14.701767 6.849213 44 H 3.264236 3.971107 4.035036 10.905897 4.128824 45 H 2.521489 4.196608 2.733619 9.136798 3.756164 46 H 5.583321 6.871484 2.968425 9.613094 6.584649 47 H 6.623797 7.853587 3.464588 10.531438 7.699786 48 H 6.029630 6.830790 4.169466 11.308875 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956857 2.518797 1.506663 2.483360 17 C 7.216282 4.762566 4.810632 3.914175 4.677921 18 C 6.680902 4.355692 4.268617 3.669747 4.344307 19 C 10.414699 8.933262 8.936911 8.922543 9.254929 20 C 7.408198 5.334087 5.287160 4.936561 5.475488 21 C 8.397308 6.367014 6.524187 6.143352 6.765269 22 C 9.284220 7.446897 7.594052 7.342827 7.879613 23 C 9.285381 7.636677 7.628391 7.536963 7.918419 24 C 8.402727 6.804485 6.607830 6.599994 6.859470 25 C 7.418276 5.607351 5.350845 5.237083 5.548820 26 C 3.205119 2.506567 1.523982 2.531170 3.006494 27 C 3.592864 3.568771 2.536965 3.623760 3.675425 28 C 4.221187 4.698788 3.806975 4.768891 4.683820 29 C 4.521313 5.054416 4.348111 5.121330 5.137442 30 C 4.214170 4.367914 3.843129 4.414492 4.679888 31 C 3.558517 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460882 5.181551 6.618733 7.568324 33 H 1.081515 2.856864 3.537735 4.810496 5.840023 34 H 4.348841 2.645265 1.931026 2.509666 3.071927 35 H 4.876911 2.762401 2.165313 1.092981 2.159902 36 H 8.138784 5.719132 5.868589 4.950109 5.679096 37 H 8.632666 6.514220 6.807177 6.304172 7.042544 38 H 10.123107 8.306582 8.554145 8.274261 8.860696 39 H 8.657680 7.268998 6.957018 7.080258 7.202152 40 H 6.864960 5.126918 4.638946 4.612769 4.771667 41 H 3.906272 3.820706 2.739667 3.875079 3.819065 42 H 5.344953 6.099435 5.431047 6.173120 6.106525 43 H 4.867292 5.044427 4.688195 5.085135 5.397080 44 H 2.736063 1.091209 2.188959 2.810562 4.234379 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001381 4.198217 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861021 6.236327 5.758811 10.319625 6.777513 27 C 4.886750 7.252600 6.585457 10.596486 7.417822 28 C 6.136800 8.537810 7.935504 11.943775 8.799179 29 C 6.574814 8.974335 8.560635 12.967998 9.573817 30 C 5.854490 8.179335 7.946962 12.750335 9.092496 31 C 4.506585 6.813969 6.585662 11.490563 7.752112 32 H 6.802744 8.040502 7.144893 9.018576 7.253478 33 H 5.688127 7.593697 7.199280 11.311421 8.078099 34 H 2.489412 4.245077 3.229228 7.127265 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818109 2.734902 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636445 2.673579 3.405810 40 H 3.776279 4.027395 2.685767 4.597589 2.150692 41 H 4.924950 7.180557 6.337318 9.864000 6.984305 42 H 7.639953 10.041078 9.638747 13.993086 10.647233 43 H 6.488287 8.720007 8.631024 13.624699 9.850631 44 H 3.342987 5.069733 4.941466 9.816851 6.063089 45 H 2.571646 3.923332 3.505804 8.053058 4.429484 46 H 2.756881 4.791195 4.174116 8.553915 5.068623 47 H 2.695086 4.494740 4.395858 9.426941 5.581239 48 H 3.437677 5.711749 5.399177 10.229327 6.521003 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086660 9.048551 7.955422 6.740460 27 C 8.739144 9.657215 9.422716 8.216060 7.123677 28 C 10.121053 11.043104 10.790946 9.565948 8.494038 29 C 10.854826 11.875952 11.752530 10.585836 9.433793 30 C 10.305452 11.423963 11.461833 10.391290 9.153608 31 C 8.942490 10.082149 10.175683 9.154095 7.887118 32 H 8.053475 8.508972 8.218451 7.430869 6.913979 33 H 9.089917 10.064528 10.129284 9.234753 8.168162 34 H 5.155127 6.041668 5.872953 4.756771 3.573876 35 H 6.798196 8.069742 8.394609 7.545761 6.169694 36 H 2.924853 4.245391 5.261181 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130278 8.762108 7.500375 6.509246 42 H 11.934127 12.945655 12.796116 11.610051 10.478233 43 H 11.013411 12.183976 12.307552 11.286141 10.016442 44 H 7.009668 8.170440 8.489833 7.732957 6.498105 45 H 5.364790 6.456128 6.741660 6.029211 4.846716 46 H 6.425418 7.411088 7.280384 6.125308 4.893911 47 H 6.780599 7.934259 8.075949 7.110772 5.798517 48 H 7.825692 8.926537 8.915952 7.805380 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463549 6.245174 7.015531 7.070503 33 H 3.044802 3.539020 3.907047 3.884095 3.429567 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287380 8.326588 9.605352 10.008497 9.167022 37 H 8.326584 9.166263 10.530227 11.147908 10.474817 38 H 10.060587 10.676153 12.062275 12.863727 12.365126 39 H 8.192046 8.270457 9.572219 10.686535 10.632271 40 H 5.930986 6.198398 7.549230 8.540926 8.353822 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034989 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347477 3.694255 4.800374 5.516674 5.290036 47 H 4.007627 4.731026 5.656758 5.990228 5.435540 48 H 2.667862 3.178203 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376457 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966301 4.925187 0.000000 35 H 2.796647 7.125229 4.720377 3.515219 0.000000 36 H 7.805751 8.861663 8.518147 5.285760 5.201911 37 H 9.093292 8.518440 9.254990 5.684149 6.805445 38 H 11.009705 9.277497 10.904820 7.065705 8.938840 39 H 9.467735 7.466260 9.520666 5.037340 8.088525 40 H 7.143616 6.519907 7.581250 2.783130 5.628326 41 H 3.371841 5.124927 4.127979 3.185735 4.516324 42 H 3.388286 7.773945 4.646109 6.937072 6.028471 43 H 2.134547 7.863777 3.942474 6.556776 4.534101 44 H 2.799664 5.165072 2.694383 3.631113 2.580059 45 H 4.099122 4.604427 3.798657 2.526056 3.094573 46 H 4.288519 7.319741 6.177161 2.624144 3.062930 47 H 4.442091 8.545835 6.759370 3.894070 2.514813 48 H 3.111745 7.776600 5.647116 3.725558 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959721 2.479204 0.000000 41 H 8.257330 8.866670 10.172199 7.450048 5.536443 42 H 11.070707 12.230993 13.937772 11.671747 9.566041 43 H 9.655804 11.097069 13.091921 11.581378 9.260962 44 H 5.955769 7.009128 8.973042 8.261371 6.070415 45 H 4.829067 5.474598 7.277575 6.600978 4.538270 46 H 5.804387 6.861044 8.438303 6.353447 4.009289 47 H 5.388505 6.968892 8.867549 7.527544 5.133054 48 H 6.710701 8.105470 9.918245 8.070897 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522742 6.479688 6.126831 4.755436 4.377612 47 H 4.896009 6.910718 6.020190 4.915414 4.848548 48 H 3.518282 5.183664 4.622090 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927071273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000013 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3138 1612. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000030 -0.000002865 -0.000001207 2 9 -0.000000984 -0.000001336 -0.000000284 3 9 0.000001046 0.000002905 0.000000910 4 8 0.000000483 0.000000866 0.000000230 5 7 -0.000001942 0.000000555 0.000001035 6 7 -0.000002208 0.000001457 0.000000973 7 7 -0.000002707 0.000002222 0.000001862 8 7 0.000000573 -0.000001051 -0.000000520 9 7 0.000001327 0.000001171 0.000000180 10 6 -0.000002638 0.000002305 0.000001594 11 6 -0.000002652 0.000001099 0.000001251 12 6 -0.000001296 -0.000000164 0.000000286 13 6 -0.000000133 -0.000000002 0.000000029 14 6 0.000000516 -0.000001127 -0.000000655 15 6 0.000001832 -0.000000858 -0.000000875 16 6 0.000000463 -0.000001555 -0.000000705 17 6 0.000000183 -0.000002577 -0.000001119 18 6 0.000000481 -0.000001486 -0.000000850 19 6 0.000000884 0.000000957 -0.000000209 20 6 0.000000595 -0.000000904 -0.000000587 21 6 0.000000197 -0.000001446 -0.000000576 22 6 0.000000516 -0.000000971 -0.000000513 23 6 0.000001076 0.000000128 -0.000000126 24 6 0.000001353 0.000000708 0.000000102 25 6 0.000001275 0.000000150 -0.000000283 26 6 -0.000000022 0.000000393 0.000000151 27 6 0.000000517 0.000001482 0.000000478 28 6 0.000000532 0.000001854 0.000000610 29 6 0.000000071 0.000001182 0.000000460 30 6 -0.000000432 0.000000089 0.000000162 31 6 -0.000000505 -0.000000248 0.000000035 32 1 -0.000002816 0.000002943 0.000002004 33 1 -0.000002645 0.000000867 0.000000987 34 1 0.000000480 0.000000542 0.000000094 35 1 0.000000117 -0.000001742 -0.000000763 36 1 0.000000031 -0.000003275 -0.000001355 37 1 -0.000000291 -0.000002265 -0.000000862 38 1 0.000000019 -0.000001286 -0.000000568 39 1 0.000001807 0.000001585 0.000000113 40 1 0.000001529 0.000000582 -0.000000201 41 1 0.000000868 0.000002033 0.000000604 42 1 0.000000123 0.000001505 0.000000589 43 1 -0.000000817 -0.000000467 0.000000038 44 1 -0.000001878 -0.000000921 0.000000154 45 1 -0.000001490 -0.000000583 0.000000165 46 1 0.000002283 -0.000000202 -0.000000711 47 1 0.000002298 -0.000001627 -0.000001316 48 1 0.000001952 -0.000000620 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 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 0.000000299 RMS 0.000000054 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= 3.18D-12 DEPred=-7.06D-12 R=-4.51D-01 Trust test=-4.51D-01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.37051199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42273 0.57727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 -0.00000 2.25558 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90236 -0.00000 -0.00000 0.00000 0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 0.00000 1.91763 A34 1.92417 0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 -0.00000 0.00000 2.13705 A41 2.15803 0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 0.00000 -0.00000 0.00000 0.00000 2.08636 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D116 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000005 0.000004 NO Predicted change in Energy=-5.804511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947497 6.664930 2 9 0 -2.011507 10.803132 2.889729 3 9 0 2.350441 9.529463 -0.057385 4 8 0 1.107028 8.410685 4.442222 5 7 0 1.134164 11.170709 5.057499 6 7 0 2.182716 10.901439 5.860903 7 7 0 2.701726 12.555625 4.412697 8 7 0 -0.483063 7.355948 6.490671 9 7 0 3.712679 4.224956 12.039358 10 6 0 3.095480 11.756055 5.439303 11 6 0 1.462202 12.152998 4.199058 12 6 0 -0.086751 10.392949 5.137920 13 6 0 -0.044991 9.172814 4.182699 14 6 0 -1.330241 8.307956 4.366117 15 6 0 -1.303568 7.079371 3.446967 16 6 0 -1.463247 7.860843 5.798749 17 6 0 -2.194698 7.255964 8.035830 18 6 0 -0.875999 7.013155 7.769674 19 6 0 2.938075 4.698259 11.320493 20 6 0 0.107475 6.424446 8.696821 21 6 0 -0.142993 6.372014 10.074300 22 6 0 0.779600 5.803811 10.938403 23 6 0 1.975764 5.285748 10.427668 24 6 0 2.242402 5.340227 9.055331 25 6 0 1.310175 5.907519 8.199280 26 6 0 0.061082 9.664468 2.744107 27 6 0 1.175297 9.353174 1.965818 28 6 0 1.265845 9.842491 0.671816 29 6 0 0.286644 10.641007 0.103422 30 6 0 -0.829848 10.957606 0.870878 31 6 0 -0.920228 10.467497 2.162847 32 1 0 4.075904 11.808834 5.890938 33 1 0 0.774545 12.537138 3.457951 34 1 0 0.973778 7.975265 5.303791 35 1 0 -2.195498 8.928242 4.118764 36 1 0 -2.751212 7.051467 8.938388 37 1 0 -1.057086 6.792572 10.479349 38 1 0 0.584394 5.766352 12.004038 39 1 0 3.171393 4.937468 8.667877 40 1 0 1.505816 5.947208 7.134016 41 1 0 1.965614 8.736370 2.373623 42 1 0 0.400008 11.002632 -0.911416 43 1 0 -1.629126 11.578414 0.483674 44 1 0 -0.935023 11.038170 4.903693 45 1 0 -0.171303 10.052925 6.171593 46 1 0 -0.415637 6.478940 3.655563 47 1 0 -2.191433 6.465186 3.611198 48 1 0 -1.283106 7.386002 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828273 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660525 4.226026 4.800438 0.000000 5 N 5.455280 3.837914 5.507727 2.827902 0.000000 6 N 5.987581 5.140918 6.077547 3.061636 1.348119 7 N 7.641798 5.254068 5.409500 4.441223 2.188839 8 N 2.555509 5.214020 7.458549 2.799465 4.384268 9 N 9.343828 12.639399 13.278730 9.056833 10.180303 10 C 7.260375 5.787029 5.977154 4.017413 2.082106 11 C 6.584042 3.950080 5.078308 3.766985 1.345147 12 C 4.072479 2.987858 5.803164 2.416294 1.449831 13 C 4.022180 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723278 3.831200 5.624519 2.928122 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272143 17 C 1.716959 6.252864 9.556528 5.014857 5.939445 18 C 2.539534 6.282290 8.832020 4.117939 5.355549 19 C 8.188716 11.525867 12.375054 8.027793 9.185412 20 C 3.984517 7.575308 9.555530 4.800611 6.068424 21 C 4.696665 8.645473 10.901272 6.118744 7.058817 22 C 6.071687 9.877482 11.715604 7.007380 7.969589 23 C 6.755367 10.156790 11.317502 6.807753 8.011229 24 C 6.293536 9.271123 10.030103 5.656639 7.155793 25 C 4.977568 7.949335 9.075966 4.519137 6.132123 26 C 5.240821 2.369259 3.620463 2.355752 2.961764 27 C 6.417436 3.621010 2.346358 2.650570 3.586588 28 C 7.575748 4.072224 1.343901 4.036242 4.584291 29 C 7.801851 3.615423 2.349607 4.946974 5.053884 30 C 6.868940 2.344342 3.607701 4.795080 4.629314 31 C 5.549078 1.353477 4.062833 3.679102 3.618570 32 H 8.065720 6.861142 6.599644 4.739242 3.123406 33 H 6.731948 3.330426 4.887448 4.255225 2.134246 34 H 4.165582 4.768276 5.749169 0.974498 3.208932 35 H 2.834423 2.249353 6.202197 3.358447 4.122684 36 H 2.452826 7.156006 10.634438 6.078569 6.864809 37 H 4.417730 8.637004 11.407216 6.614271 7.305212 38 H 6.771101 10.732123 12.757658 8.027870 8.818374 39 H 7.120635 9.729104 9.893967 5.846453 7.485882 40 H 4.918532 7.346124 8.078502 3.670628 5.633384 41 H 6.582503 4.511692 2.585901 2.263260 3.717594 42 H 8.834309 4.505986 2.589167 5.989950 6.016243 43 H 7.291833 2.556634 4.508647 5.761175 5.359278 44 H 4.094766 2.295672 6.138629 3.359553 2.079124 45 H 3.531297 3.836638 6.740428 2.705883 2.048143 46 H 4.207405 4.672466 5.544625 2.582437 5.136147 47 H 3.481079 4.401212 6.593703 3.918598 5.940818 48 H 4.619242 3.528224 4.881589 3.307312 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480345 6.441855 0.000000 9 N 9.224398 11.339666 7.628583 0.000000 10 C 1.319565 1.359512 5.768213 10.032901 0.000000 11 C 2.201651 1.320671 5.661027 11.374919 2.088868 12 C 2.435518 3.602599 3.348190 10.005481 3.474979 13 C 3.281341 4.363573 2.969788 10.016410 4.256143 14 C 4.615345 5.856759 2.477450 10.048908 5.712103 15 C 5.708719 6.853056 3.164468 10.350826 6.722529 16 C 4.747856 6.427218 1.301705 8.885667 6.006985 17 C 6.097668 8.073938 2.308075 7.753215 7.414766 18 C 5.302631 7.401918 1.381215 6.860045 6.610475 19 C 8.298020 10.464784 6.488041 1.157927 9.188344 20 C 5.691443 7.916768 2.466481 5.385890 6.925724 21 C 6.608882 8.853429 3.731779 4.830892 7.807612 22 C 7.330454 9.584696 4.877066 3.508253 8.428085 23 C 7.241144 9.463510 5.082471 2.596092 8.246359 24 C 6.413658 8.592264 4.250738 3.508555 7.413922 25 C 5.582882 7.776370 2.869320 4.832105 6.708961 26 C 3.968103 4.256287 4.434196 11.372077 4.565784 27 C 4.310882 4.309628 5.216642 11.585038 4.639616 28 C 5.374816 4.839116 6.565108 12.913741 5.453276 29 C 6.067248 5.297946 7.223642 13.977481 6.132252 30 C 5.829154 5.250730 6.683881 13.809347 6.075872 31 C 4.846874 4.747701 5.348169 12.568954 5.340548 32 H 2.099626 2.152036 6.400942 9.769861 1.080737 33 H 3.229959 2.150793 6.133816 12.303070 3.150014 34 H 3.214716 4.975897 1.978541 8.181336 4.337552 35 H 5.108553 6.101402 3.321217 10.943640 6.142865 36 H 6.974012 8.972857 3.350899 7.706301 8.280130 37 H 6.979194 9.173097 4.068962 5.637104 8.202563 38 H 8.164671 10.402200 5.836394 3.487595 9.234600 39 H 6.665249 8.738619 4.893294 3.488200 7.544706 40 H 5.159789 7.246168 2.520731 5.647899 6.256340 41 H 4.110448 4.391628 4.985145 10.808863 4.448987 42 H 7.003755 6.004654 8.298736 14.987769 6.940090 43 H 6.625935 5.928612 7.431466 14.701770 6.849212 44 H 3.264236 3.971107 4.035037 10.905903 4.128824 45 H 2.521489 4.196608 2.733622 9.136805 3.756164 46 H 5.583320 6.871485 2.968422 9.613088 6.584650 47 H 6.623797 7.853588 3.464584 10.531431 7.699786 48 H 6.029629 6.830790 4.169464 11.308871 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827247 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956857 2.518797 1.506663 2.483360 17 C 7.216279 4.762562 4.810631 3.914174 4.677923 18 C 6.680903 4.355692 4.268617 3.669747 4.344306 19 C 10.414709 8.933268 8.936914 8.922543 9.254925 20 C 7.408202 5.334090 5.287161 4.936561 5.475485 21 C 8.397314 6.367019 6.524189 6.143352 6.765266 22 C 9.284228 7.446903 7.594055 7.342827 7.879610 23 C 9.285390 7.636682 7.628393 7.536963 7.918415 24 C 8.402734 6.804489 6.607831 6.599994 6.859466 25 C 7.418281 5.607353 5.350846 5.237082 5.548817 26 C 3.205120 2.506567 1.523982 2.531170 3.006495 27 C 3.592866 3.568771 2.536965 3.623760 3.675425 28 C 4.221189 4.698788 3.806975 4.768891 4.683821 29 C 4.521314 5.054416 4.348111 5.121329 5.137443 30 C 4.214170 4.367914 3.843129 4.414492 4.679888 31 C 3.558517 3.090518 2.553830 3.112255 3.643530 32 H 3.132467 4.460882 5.181551 6.618734 7.568324 33 H 1.081515 2.856864 3.537736 4.810496 5.840025 34 H 4.348844 2.645266 1.931026 2.509665 3.071925 35 H 4.876911 2.762401 2.165313 1.092981 2.159902 36 H 8.138779 5.719127 5.868588 4.950109 5.679098 37 H 8.632672 6.514225 6.807180 6.304174 7.042543 38 H 10.123117 8.306588 8.554148 8.274261 8.860693 39 H 8.657688 7.269001 6.957019 7.080257 7.202147 40 H 6.864963 5.126918 4.638945 4.612767 4.771663 41 H 3.906274 3.820706 2.739667 3.875079 3.819066 42 H 5.344954 6.099436 5.431046 6.173120 6.106526 43 H 4.867291 5.044428 4.688195 5.085134 5.397080 44 H 2.736062 1.091209 2.188959 2.810561 4.234379 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001383 4.198216 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455003 2.421152 25 C 4.155706 3.758877 2.487237 3.722141 1.400446 26 C 3.861021 6.236326 5.758811 10.319627 6.777514 27 C 4.886750 7.252599 6.585457 10.596488 7.417822 28 C 6.136800 8.537809 7.935504 11.943776 8.799180 29 C 6.574814 8.974334 8.560635 12.968000 9.573818 30 C 5.854489 8.179334 7.946962 12.750338 9.092496 31 C 4.506584 6.813967 6.585663 11.490565 7.752113 32 H 6.802744 8.040500 7.144895 9.018592 7.253485 33 H 5.688127 7.593693 7.199280 11.311430 8.078102 34 H 2.489411 4.245076 3.229227 7.127267 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818110 2.734900 2.724663 4.588570 2.160816 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673579 3.405810 40 H 3.776278 4.027396 2.685767 4.597589 2.150692 41 H 4.924950 7.180556 6.337319 9.864001 6.984305 42 H 7.639953 10.041077 9.638747 13.993088 10.647234 43 H 6.488287 8.720006 8.631024 13.624701 9.850632 44 H 3.342986 5.069729 4.941465 9.816857 6.063091 45 H 2.571645 3.923328 3.505804 8.053065 4.429487 46 H 2.756881 4.791196 4.174114 8.553909 5.068619 47 H 2.695086 4.494742 4.395857 9.426935 5.581236 48 H 3.437677 5.711750 5.399176 10.229323 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086662 9.048553 7.955423 6.740461 27 C 8.739146 9.657217 9.422718 8.216060 7.123677 28 C 10.121054 11.043106 10.790948 9.565948 8.494038 29 C 10.854828 11.875954 11.752531 10.585836 9.433792 30 C 10.305454 11.423965 11.461835 10.391291 9.153608 31 C 8.942492 10.082151 10.175686 9.154096 7.887118 32 H 8.053485 8.508985 8.218465 7.430880 6.913987 33 H 9.089923 10.064536 10.129292 9.234760 8.168166 34 H 5.155128 6.041670 5.872955 4.756772 3.573877 35 H 6.798197 8.069743 8.394609 7.545761 6.169694 36 H 2.924852 4.245390 5.261181 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130280 8.762109 7.500375 6.509246 42 H 11.934129 12.945658 12.796117 11.610051 10.478233 43 H 11.013414 12.183979 12.307554 11.286142 10.016442 44 H 7.009672 8.170445 8.489838 7.732960 6.498106 45 H 5.364795 6.456134 6.741666 6.029215 4.846719 46 H 6.425415 7.411083 7.280379 6.125303 4.893906 47 H 6.780595 7.934254 8.075944 7.110767 5.798512 48 H 7.825690 8.926534 8.915948 7.805376 6.523547 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533502 5.463548 6.245172 7.015529 7.070502 33 H 3.044804 3.539024 3.907051 3.884098 3.429569 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287378 8.326587 9.605351 10.008495 9.167021 37 H 8.326587 9.166265 10.530229 11.147911 10.474820 38 H 10.060590 10.676156 12.062277 12.863730 12.365130 39 H 8.192046 8.270457 9.572218 10.686535 10.632271 40 H 5.930985 6.198396 7.549229 8.540924 8.353820 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917545 4.969185 4.034990 45 H 3.457247 4.471188 5.688341 6.113775 5.417537 46 H 3.347477 3.694256 4.800375 5.516675 5.290037 47 H 4.007627 4.731027 5.656759 5.990228 5.435540 48 H 2.667863 3.178204 3.938774 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376456 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966304 4.925190 0.000000 35 H 2.796646 7.125229 4.720376 3.515219 0.000000 36 H 7.805749 8.861660 8.518142 5.285759 5.201911 37 H 9.093295 8.518450 9.254995 5.684151 6.805447 38 H 11.009709 9.277511 10.904829 7.065708 8.938841 39 H 9.467735 7.466271 9.520672 5.037341 8.088525 40 H 7.143615 6.519912 7.581253 2.783129 5.628325 41 H 3.371841 5.124926 4.127983 3.185735 4.516324 42 H 3.388286 7.773943 4.646112 6.937072 6.028471 43 H 2.134547 7.863775 3.942474 6.556776 4.534100 44 H 2.799665 5.165072 2.694382 3.631113 2.580059 45 H 4.099123 4.604427 3.798657 2.526056 3.094573 46 H 4.288520 7.319741 6.177163 2.624142 3.062930 47 H 4.442091 8.545835 6.759371 3.894068 2.514813 48 H 3.111746 7.776600 5.647118 3.725556 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753676 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866672 10.172201 7.450048 5.536442 42 H 11.070706 12.230996 13.937775 11.671746 9.566040 43 H 9.655802 11.097073 13.091925 11.581378 9.260961 44 H 5.955763 7.009133 8.973048 8.261374 6.070414 45 H 4.829062 5.474603 7.277582 6.600981 4.538271 46 H 5.804389 6.861041 8.438298 6.353442 4.009285 47 H 5.388509 6.968890 8.867544 7.527538 5.133050 48 H 6.710703 8.105469 9.918242 8.070892 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966495 4.506685 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522743 6.479689 6.126831 4.755436 4.377611 47 H 4.896009 6.910718 6.020190 4.915413 4.848548 48 H 3.518282 5.183664 4.622091 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926165567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000009 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 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2932 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3049 812. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000040 -0.000002989 -0.000001258 2 9 -0.000000978 -0.000001315 -0.000000268 3 9 0.000001034 0.000002888 0.000000895 4 8 0.000000437 0.000000841 0.000000238 5 7 -0.000001954 0.000000815 0.000000844 6 7 -0.000002085 0.000001404 0.000001223 7 7 -0.000002961 0.000002136 0.000001686 8 7 0.000000597 -0.000000839 -0.000000506 9 7 0.000001277 0.000001279 0.000000134 10 6 -0.000002594 0.000002212 0.000001674 11 6 -0.000002578 0.000001214 0.000001154 12 6 -0.000001428 -0.000000274 0.000000301 13 6 -0.000000116 -0.000000010 0.000000029 14 6 0.000000554 -0.000001079 -0.000000610 15 6 0.000001848 -0.000000877 -0.000000884 16 6 0.000000444 -0.000001524 -0.000000765 17 6 0.000000178 -0.000002682 -0.000001133 18 6 0.000000468 -0.000001515 -0.000000749 19 6 0.000001298 0.000000654 0.000000168 20 6 0.000000610 -0.000000933 -0.000000546 21 6 0.000000182 -0.000001428 -0.000000694 22 6 0.000000244 -0.000000820 -0.000000422 23 6 0.000000922 0.000000235 -0.000000242 24 6 0.000001391 0.000000741 -0.000000239 25 6 0.000001162 0.000000174 -0.000000284 26 6 -0.000000007 0.000000392 0.000000163 27 6 0.000000487 0.000001467 0.000000474 28 6 0.000000532 0.000001849 0.000000623 29 6 0.000000079 0.000001191 0.000000465 30 6 -0.000000431 0.000000113 0.000000174 31 6 -0.000000479 -0.000000262 0.000000022 32 1 -0.000002800 0.000002935 0.000002013 33 1 -0.000002554 0.000000803 0.000001090 34 1 0.000000504 0.000000559 0.000000078 35 1 0.000000117 -0.000001747 -0.000000750 36 1 0.000000029 -0.000003312 -0.000001379 37 1 -0.000000260 -0.000002280 -0.000000860 38 1 0.000000057 -0.000001288 -0.000000520 39 1 0.000001861 0.000001556 0.000000135 40 1 0.000001532 0.000000557 -0.000000179 41 1 0.000000857 0.000002022 0.000000593 42 1 0.000000125 0.000001511 0.000000589 43 1 -0.000000808 -0.000000450 0.000000042 44 1 -0.000001844 -0.000000907 0.000000156 45 1 -0.000001484 -0.000000571 0.000000169 46 1 0.000002261 -0.000000196 -0.000000723 47 1 0.000002290 -0.000001630 -0.000001318 48 1 0.000001948 -0.000000616 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 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 0.000000228 RMS 0.000000033 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.64D-11 DEPred=-5.80D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.87979787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60178 0.39822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 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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=-1.757779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947493 6.664928 2 9 0 -2.011507 10.803133 2.889730 3 9 0 2.350441 9.529465 -0.057385 4 8 0 1.107027 8.410684 4.442221 5 7 0 1.134164 11.170706 5.057501 6 7 0 2.182715 10.901435 5.860906 7 7 0 2.701729 12.555620 4.412702 8 7 0 -0.483064 7.355946 6.490669 9 7 0 3.712683 4.224966 12.039359 10 6 0 3.095481 11.756049 5.439307 11 6 0 1.462204 12.152994 4.199061 12 6 0 -0.086751 10.392947 5.137921 13 6 0 -0.044992 9.172812 4.182698 14 6 0 -1.330242 8.307954 4.366116 15 6 0 -1.303569 7.079370 3.446965 16 6 0 -1.463249 7.860841 5.798748 17 6 0 -2.194699 7.255961 8.035828 18 6 0 -0.875999 7.013153 7.769672 19 6 0 2.938077 4.698266 11.320494 20 6 0 0.107474 6.424447 8.696820 21 6 0 -0.142992 6.372019 10.074299 22 6 0 0.779602 5.803818 10.938403 23 6 0 1.975765 5.285752 10.427668 24 6 0 2.242402 5.340228 9.055330 25 6 0 1.310174 5.907518 8.199279 26 6 0 0.061081 9.664468 2.744107 27 6 0 1.175296 9.353174 1.965818 28 6 0 1.265844 9.842492 0.671816 29 6 0 0.286644 10.641010 0.103423 30 6 0 -0.829848 10.957609 0.870880 31 6 0 -0.920228 10.467498 2.162847 32 1 0 4.075905 11.808827 5.890944 33 1 0 0.774549 12.537135 3.457953 34 1 0 0.973777 7.975263 5.303789 35 1 0 -2.195499 8.928242 4.118763 36 1 0 -2.751213 7.051463 8.938386 37 1 0 -1.057084 6.792578 10.479348 38 1 0 0.584397 5.766362 12.004038 39 1 0 3.171392 4.937467 8.667877 40 1 0 1.505814 5.947203 7.134015 41 1 0 1.965612 8.736369 2.373621 42 1 0 0.400008 11.002637 -0.911415 43 1 0 -1.629125 11.578418 0.483676 44 1 0 -0.935022 11.038169 4.903693 45 1 0 -0.171304 10.052922 6.171593 46 1 0 -0.415638 6.478939 3.655560 47 1 0 -2.191434 6.465186 3.611196 48 1 0 -1.283108 7.386003 2.398792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828274 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660525 4.226026 4.800438 0.000000 5 N 5.455280 3.837914 5.507728 2.827902 0.000000 6 N 5.987580 5.140919 6.077550 3.061636 1.348119 7 N 7.641798 5.254070 5.409501 4.441221 2.188838 8 N 2.555509 5.214019 7.458549 2.799464 4.384266 9 N 9.343828 12.639396 13.278728 9.056831 10.180295 10 C 7.260374 5.787030 5.977156 4.017412 2.082106 11 C 6.584043 3.950081 5.078307 3.766984 1.345147 12 C 4.072480 2.987858 5.803164 2.416294 1.449831 13 C 4.022180 2.863021 4.882992 1.405468 2.479369 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723278 3.831200 5.624519 2.928122 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272143 17 C 1.716959 6.252864 9.556527 5.014857 5.939443 18 C 2.539534 6.282289 8.832020 4.117939 5.355546 19 C 8.188716 11.525865 12.375053 8.027791 9.185404 20 C 3.984517 7.575307 9.555530 4.800610 6.068419 21 C 4.696665 8.645470 10.901271 6.118743 7.058809 22 C 6.071687 9.877479 11.715603 7.007378 7.969581 23 C 6.755367 10.156788 11.317501 6.807752 8.011221 24 C 6.293536 9.271122 10.030103 5.656639 7.155788 25 C 4.977568 7.949335 9.075966 4.519137 6.132120 26 C 5.240821 2.369259 3.620463 2.355752 2.961764 27 C 6.417436 3.621010 2.346358 2.650570 3.586589 28 C 7.575748 4.072224 1.343901 4.036242 4.584291 29 C 7.801851 3.615423 2.349607 4.946974 5.053885 30 C 6.868940 2.344342 3.607701 4.795080 4.629314 31 C 5.549079 1.353477 4.062833 3.679102 3.618570 32 H 8.065719 6.861143 6.599647 4.739242 3.123406 33 H 6.731950 3.330428 4.887446 4.255224 2.134246 34 H 4.165582 4.768276 5.749169 0.974498 3.208931 35 H 2.834423 2.249354 6.202197 3.358447 4.122685 36 H 2.452826 7.156006 10.634437 6.078569 6.864807 37 H 4.417730 8.637001 11.407214 6.614269 7.305203 38 H 6.771101 10.732120 12.757656 8.027868 8.818364 39 H 7.120635 9.729104 9.893968 5.846453 7.485879 40 H 4.918531 7.346126 8.078504 3.670630 5.633384 41 H 6.582503 4.511691 2.585901 2.263260 3.717595 42 H 8.834310 4.505986 2.589167 5.989950 6.016244 43 H 7.291833 2.556634 4.508647 5.761175 5.359279 44 H 4.094767 2.295672 6.138628 3.359553 2.079124 45 H 3.531297 3.836637 6.740428 2.705884 2.048143 46 H 4.207404 4.672467 5.544624 2.582437 5.136146 47 H 3.481078 4.401213 6.593703 3.918598 5.940818 48 H 4.619242 3.528224 4.881589 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480342 6.441852 0.000000 9 N 9.224387 11.339653 7.628583 0.000000 10 C 1.319565 1.359512 5.768210 10.032887 0.000000 11 C 2.201651 1.320671 5.661025 11.374909 2.088868 12 C 2.435517 3.602599 3.348189 10.005476 3.474979 13 C 3.281341 4.363573 2.969788 10.016408 4.256143 14 C 4.615345 5.856759 2.477450 10.048908 5.712103 15 C 5.708718 6.853056 3.164468 10.350828 6.722529 16 C 4.747855 6.427217 1.301705 8.885667 6.006984 17 C 6.097665 8.073936 2.308075 7.753215 7.414763 18 C 5.302627 7.401914 1.381215 6.860045 6.610470 19 C 8.298010 10.464772 6.488041 1.157927 9.188331 20 C 5.691437 7.916762 2.466481 5.385890 6.925717 21 C 6.608873 8.853420 3.731778 4.830892 7.807601 22 C 7.330443 9.584685 4.877065 3.508253 8.428073 23 C 7.241135 9.463500 5.082471 2.596092 8.246348 24 C 6.413652 8.592256 4.250738 3.508555 7.413915 25 C 5.582878 7.776365 2.869320 4.832105 6.708955 26 C 3.968104 4.256288 4.434196 11.372075 4.565785 27 C 4.310884 4.309629 5.216642 11.585037 4.639617 28 C 5.374818 4.839117 6.565108 12.913739 5.453279 29 C 6.067250 5.297948 7.223642 13.977479 6.132254 30 C 5.829156 5.250731 6.683881 13.809344 6.075874 31 C 4.846875 4.747702 5.348169 12.568952 5.340550 32 H 2.099626 2.152036 6.400938 9.769845 1.080737 33 H 3.229959 2.150793 6.133814 12.303061 3.150014 34 H 3.214715 4.975895 1.978540 8.181334 4.337549 35 H 5.108553 6.101403 3.321217 10.943640 6.142865 36 H 6.974009 8.972856 3.350899 7.706301 8.280127 37 H 6.979184 9.173087 4.068961 5.637104 8.202551 38 H 8.164659 10.402188 5.836393 3.487595 9.234586 39 H 6.665244 8.738613 4.893294 3.488200 7.544699 40 H 5.159788 7.246167 2.520732 5.647899 6.256338 41 H 4.110450 4.391628 4.985145 10.808862 4.448989 42 H 7.003757 6.004656 8.298736 14.987767 6.940092 43 H 6.625936 5.928614 7.431466 14.701767 6.849214 44 H 3.264236 3.971107 4.035037 10.905898 4.128824 45 H 2.521489 4.196608 2.733621 9.136799 3.756164 46 H 5.583320 6.871484 2.968423 9.613091 6.584649 47 H 6.623797 7.853588 3.464585 10.531435 7.699785 48 H 6.029629 6.830791 4.169465 11.308873 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550137 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827247 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956856 2.518797 1.506663 2.483360 17 C 7.216278 4.762562 4.810631 3.914175 4.677923 18 C 6.680900 4.355690 4.268616 3.669747 4.344307 19 C 10.414700 8.933263 8.936912 8.922543 9.254927 20 C 7.408198 5.334087 5.287160 4.936561 5.475486 21 C 8.397307 6.367014 6.524187 6.143352 6.765268 22 C 9.284219 7.446897 7.594053 7.342827 7.879612 23 C 9.285382 7.636678 7.628391 7.536963 7.918417 24 C 8.402729 6.804486 6.607831 6.599994 6.859468 25 C 7.418277 5.607352 5.350846 5.237083 5.548818 26 C 3.205120 2.506567 1.523982 2.531171 3.006495 27 C 3.592866 3.568772 2.536965 3.623760 3.675425 28 C 4.221189 4.698788 3.806975 4.768891 4.683821 29 C 4.521314 5.054416 4.348111 5.121330 5.137443 30 C 4.214171 4.367914 3.843129 4.414492 4.679889 31 C 3.558517 3.090518 2.553830 3.112256 3.643531 32 H 3.132467 4.460881 5.181551 6.618733 7.568324 33 H 1.081515 2.856864 3.537735 4.810496 5.840025 34 H 4.348842 2.645266 1.931026 2.509665 3.071926 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138778 5.719127 5.868588 4.950109 5.679098 37 H 8.632664 6.514219 6.807176 6.304173 7.042544 38 H 10.123107 8.306582 8.554145 8.274261 8.860695 39 H 8.657683 7.269000 6.957019 7.080258 7.202149 40 H 6.864962 5.126919 4.638947 4.612768 4.771664 41 H 3.906274 3.820707 2.739666 3.875078 3.819065 42 H 5.344955 6.099436 5.431046 6.173120 6.106526 43 H 4.867292 5.044427 4.688195 5.085135 5.397082 44 H 2.736063 1.091209 2.188959 2.810562 4.234380 45 H 3.312029 1.091442 2.178589 2.765465 4.188989 46 H 6.001382 4.198216 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722141 1.400446 26 C 3.861021 6.236326 5.758810 10.319626 6.777513 27 C 4.886750 7.252599 6.585457 10.596486 7.417822 28 C 6.136800 8.537809 7.935504 11.943775 8.799179 29 C 6.574814 8.974334 8.560634 12.967998 9.573817 30 C 5.854490 8.179334 7.946962 12.750336 9.092496 31 C 4.506585 6.813967 6.585662 11.490564 7.752112 32 H 6.802743 8.040496 7.144890 9.018577 7.253477 33 H 5.688127 7.593693 7.199279 11.311422 8.078099 34 H 2.489412 4.245076 3.229227 7.127265 3.829905 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818110 2.734901 2.724663 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673580 3.405810 40 H 3.776279 4.027395 2.685767 4.597589 2.150692 41 H 4.924949 7.180556 6.337318 9.864000 6.984304 42 H 7.639953 10.041078 9.638747 13.993086 10.647233 43 H 6.488287 8.720006 8.631024 13.624699 9.850631 44 H 3.342986 5.069729 4.941464 9.816852 6.063089 45 H 2.571644 3.923327 3.505802 8.053060 4.429484 46 H 2.756881 4.791197 4.174115 8.553912 5.068621 47 H 2.695086 4.494742 4.395858 9.426938 5.581238 48 H 3.437677 5.711750 5.399177 10.229325 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086660 9.048551 7.955423 6.740461 27 C 8.739144 9.657215 9.422716 8.216060 7.123677 28 C 10.121052 11.043104 10.790947 9.565948 8.494039 29 C 10.854826 11.875952 11.752530 10.585836 9.433793 30 C 10.305452 11.423963 11.461834 10.391291 9.153609 31 C 8.942490 10.082149 10.175684 9.154095 7.887118 32 H 8.053473 8.508971 8.218452 7.430871 6.913980 33 H 9.089916 10.064528 10.129285 9.234755 8.168164 34 H 5.155127 6.041668 5.872954 4.756772 3.573877 35 H 6.798196 8.069742 8.394609 7.545761 6.169694 36 H 2.924853 4.245391 5.261181 5.279981 4.283662 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130278 8.762108 7.500375 6.509247 42 H 11.934127 12.945655 12.796116 11.610052 10.478234 43 H 11.013411 12.183977 12.307553 11.286141 10.016442 44 H 7.009667 8.170440 8.489834 7.732959 6.498105 45 H 5.364790 6.456128 6.741661 6.029213 4.846717 46 H 6.425417 7.411086 7.280382 6.125306 4.893908 47 H 6.780598 7.934257 8.075947 7.110769 5.798514 48 H 7.825691 8.926536 8.915950 7.805378 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463550 6.245175 7.015532 7.070504 33 H 3.044803 3.539022 3.907049 3.884097 3.429569 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065966 36 H 7.287378 8.326587 9.605351 10.008496 9.167021 37 H 8.326584 9.166263 10.530226 11.147908 10.474817 38 H 10.060587 10.676153 12.062275 12.863727 12.365126 39 H 8.192046 8.270457 9.572219 10.686536 10.632272 40 H 5.930987 6.198398 7.549231 8.540926 8.353822 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917545 4.969185 4.034989 45 H 3.457247 4.471188 5.688341 6.113775 5.417536 46 H 3.347477 3.694256 4.800375 5.516675 5.290037 47 H 4.007627 4.731027 5.656759 5.990229 5.435542 48 H 2.667863 3.178204 3.938774 4.281111 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376458 0.000000 33 H 2.972031 4.165193 0.000000 34 H 4.434412 4.966302 4.925189 0.000000 35 H 2.796647 7.125229 4.720378 3.515219 0.000000 36 H 7.805749 8.861656 8.518142 5.285759 5.201911 37 H 9.093292 8.518437 9.254988 5.684149 6.805446 38 H 11.009706 9.277495 10.904820 7.065705 8.938840 39 H 9.467736 7.466263 9.520668 5.037341 8.088525 40 H 7.143617 6.519909 7.581252 2.783131 5.628326 41 H 3.371841 5.124928 4.127981 3.185735 4.516324 42 H 3.388286 7.773946 4.646110 6.937072 6.028471 43 H 2.134547 7.863777 3.942475 6.556776 4.534101 44 H 2.799665 5.165072 2.694383 3.631113 2.580060 45 H 4.099122 4.604427 3.798657 2.526057 3.094573 46 H 4.288520 7.319740 6.177162 2.624142 3.062930 47 H 4.442092 8.545834 6.759372 3.894068 2.514813 48 H 3.111747 7.776600 5.647118 3.725556 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753675 4.298181 4.959721 2.479203 0.000000 41 H 8.257329 8.866670 10.172199 7.450049 5.536444 42 H 11.070706 12.230993 13.937772 11.671747 9.566042 43 H 9.655802 11.097069 13.091921 11.581379 9.260962 44 H 5.955763 7.009127 8.973042 8.261373 6.070416 45 H 4.829061 5.474596 7.277575 6.600980 4.538272 46 H 5.804390 6.861043 8.438301 6.353444 4.009286 47 H 5.388509 6.968892 8.867547 7.527540 5.133051 48 H 6.710703 8.105470 9.918244 8.070894 5.680719 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522742 6.479689 6.126832 4.755436 4.377611 47 H 4.896008 6.910719 6.020192 4.915414 4.848547 48 H 3.518282 5.183665 4.622092 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927587328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3075 1620. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000040 -0.000002956 -0.000001240 2 9 -0.000000988 -0.000001316 -0.000000266 3 9 0.000001031 0.000002897 0.000000911 4 8 0.000000424 0.000000860 0.000000231 5 7 -0.000001980 0.000000718 0.000000916 6 7 -0.000002115 0.000001409 0.000001126 7 7 -0.000002888 0.000002169 0.000001712 8 7 0.000000584 -0.000000881 -0.000000485 9 7 0.000001234 0.000001237 0.000000122 10 6 -0.000002623 0.000002268 0.000001660 11 6 -0.000002548 0.000001178 0.000001207 12 6 -0.000001397 -0.000000260 0.000000297 13 6 -0.000000092 -0.000000007 0.000000031 14 6 0.000000550 -0.000001107 -0.000000621 15 6 0.000001855 -0.000000873 -0.000000883 16 6 0.000000454 -0.000001543 -0.000000753 17 6 0.000000190 -0.000002659 -0.000001128 18 6 0.000000476 -0.000001509 -0.000000777 19 6 0.000001353 0.000000669 0.000000178 20 6 0.000000624 -0.000000918 -0.000000546 21 6 0.000000195 -0.000001445 -0.000000719 22 6 0.000000226 -0.000000846 -0.000000435 23 6 0.000000885 0.000000236 -0.000000254 24 6 0.000001401 0.000000754 -0.000000238 25 6 0.000001153 0.000000216 -0.000000255 26 6 -0.000000011 0.000000396 0.000000181 27 6 0.000000517 0.000001487 0.000000464 28 6 0.000000532 0.000001851 0.000000610 29 6 0.000000074 0.000001174 0.000000468 30 6 -0.000000438 0.000000093 0.000000157 31 6 -0.000000487 -0.000000259 0.000000019 32 1 -0.000002806 0.000002940 0.000002004 33 1 -0.000002583 0.000000813 0.000001059 34 1 0.000000497 0.000000559 0.000000090 35 1 0.000000115 -0.000001741 -0.000000757 36 1 0.000000026 -0.000003303 -0.000001379 37 1 -0.000000269 -0.000002294 -0.000000859 38 1 0.000000052 -0.000001318 -0.000000525 39 1 0.000001862 0.000001567 0.000000148 40 1 0.000001542 0.000000577 -0.000000178 41 1 0.000000864 0.000002035 0.000000598 42 1 0.000000122 0.000001502 0.000000587 43 1 -0.000000813 -0.000000464 0.000000037 44 1 -0.000001859 -0.000000905 0.000000144 45 1 -0.000001478 -0.000000570 0.000000173 46 1 0.000002262 -0.000000194 -0.000000717 47 1 0.000002285 -0.000001630 -0.000001315 48 1 0.000001950 -0.000000612 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001251 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 0.000000038 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.05D-11 DEPred=-1.76D-12 R= 5.95D+00 Trust test= 5.95D+00 RLast= 8.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.28963868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78099 0.21901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 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-0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.060382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947492 6.664929 2 9 0 -2.011507 10.803133 2.889729 3 9 0 2.350440 9.529460 -0.057386 4 8 0 1.107027 8.410686 4.442223 5 7 0 1.134166 11.170710 5.057498 6 7 0 2.182717 10.901441 5.860903 7 7 0 2.701730 12.555623 4.412695 8 7 0 -0.483062 7.355952 6.490673 9 7 0 3.712679 4.224954 12.039358 10 6 0 3.095482 11.756054 5.439302 11 6 0 1.462205 12.152997 4.199055 12 6 0 -0.086750 10.392952 5.137920 13 6 0 -0.044991 9.172815 4.182699 14 6 0 -1.330242 8.307958 4.366119 15 6 0 -1.303570 7.079374 3.446968 16 6 0 -1.463247 7.860845 5.798751 17 6 0 -2.194699 7.255959 8.035829 18 6 0 -0.875999 7.013155 7.769675 19 6 0 2.938074 4.698257 11.320494 20 6 0 0.107475 6.424447 8.696822 21 6 0 -0.142996 6.372009 10.074300 22 6 0 0.779597 5.803805 10.938403 23 6 0 1.975764 5.285747 10.427669 24 6 0 2.242406 5.340234 9.055332 25 6 0 1.310179 5.907526 8.199282 26 6 0 0.061082 9.664469 2.744108 27 6 0 1.175297 9.353173 1.965818 28 6 0 1.265844 9.842488 0.671815 29 6 0 0.286642 10.641004 0.103421 30 6 0 -0.829849 10.957604 0.870877 31 6 0 -0.920229 10.467497 2.162846 32 1 0 4.075906 11.808833 5.890938 33 1 0 0.774549 12.537136 3.457948 34 1 0 0.973778 7.975268 5.303792 35 1 0 -2.195498 8.928246 4.118767 36 1 0 -2.751214 7.051458 8.938386 37 1 0 -1.057091 6.792562 10.479349 38 1 0 0.584389 5.766342 12.004037 39 1 0 3.171398 4.937478 8.667880 40 1 0 1.505822 5.947219 7.134019 41 1 0 1.965613 8.736370 2.373623 42 1 0 0.400006 11.002628 -0.911418 43 1 0 -1.629127 11.578411 0.483673 44 1 0 -0.935021 11.038173 4.903692 45 1 0 -0.171302 10.052928 6.171593 46 1 0 -0.415640 6.478942 3.655562 47 1 0 -2.191435 6.465190 3.611200 48 1 0 -1.283110 7.386005 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828277 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660526 4.226026 4.800438 0.000000 5 N 5.455286 3.837915 5.507728 2.827902 0.000000 6 N 5.987586 5.140919 6.077549 3.061636 1.348119 7 N 7.641804 5.254070 5.409500 4.441222 2.188838 8 N 2.555509 5.214020 7.458548 2.799464 4.384267 9 N 9.343828 12.639401 13.278731 9.056834 10.180306 10 C 7.260380 5.787030 5.977156 4.017413 2.082106 11 C 6.584048 3.950081 5.078307 3.766984 1.345147 12 C 4.072485 2.987859 5.803164 2.416294 1.449831 13 C 4.022182 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882761 2.440620 3.840137 15 C 3.723275 3.831198 5.624518 2.928123 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272144 17 C 1.716959 6.252867 9.556528 5.014858 5.939450 18 C 2.539534 6.282291 8.832020 4.117939 5.355551 19 C 8.188716 11.525869 12.375054 8.027794 9.185415 20 C 3.984517 7.575309 9.555530 4.800611 6.068425 21 C 4.696665 8.645476 10.901274 6.118746 7.058822 22 C 6.071687 9.877484 11.715606 7.007382 7.969594 23 C 6.755367 10.156792 11.317502 6.807754 8.011230 24 C 6.293536 9.271122 10.030101 5.656637 7.155790 25 C 4.977568 7.949334 9.075963 4.519134 6.132120 26 C 5.240823 2.369259 3.620463 2.355752 2.961764 27 C 6.417437 3.621010 2.346358 2.650570 3.586588 28 C 7.575749 4.072224 1.343901 4.036242 4.584291 29 C 7.801852 3.615423 2.349607 4.946974 5.053886 30 C 6.868942 2.344342 3.607701 4.795080 4.629315 31 C 5.549081 1.353477 4.062833 3.679102 3.618571 32 H 8.065725 6.861143 6.599646 4.739242 3.123406 33 H 6.731955 3.330427 4.887445 4.255224 2.134246 34 H 4.165583 4.768276 5.749169 0.974498 3.208931 35 H 2.834424 2.249353 6.202198 3.358447 4.122684 36 H 2.452826 7.156010 10.634438 6.078570 6.864816 37 H 4.417730 8.637009 11.407219 6.614274 7.305221 38 H 6.771101 10.732127 12.757661 8.027873 8.818382 39 H 7.120635 9.729103 9.893964 5.846450 7.485877 40 H 4.918532 7.346121 8.078497 3.670623 5.633376 41 H 6.582504 4.511692 2.585901 2.263260 3.717593 42 H 8.834310 4.505986 2.589167 5.989950 6.016245 43 H 7.291835 2.556634 4.508647 5.761175 5.359280 44 H 4.094774 2.295672 6.138628 3.359553 2.079124 45 H 3.531303 3.836638 6.740428 2.705884 2.048143 46 H 4.207401 4.672464 5.544622 2.582438 5.136147 47 H 3.481073 4.401210 6.593702 3.918598 5.940818 48 H 4.619239 3.528221 4.881588 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480344 6.441854 0.000000 9 N 9.224401 11.339668 7.628584 0.000000 10 C 1.319565 1.359512 5.768212 10.032903 0.000000 11 C 2.201651 1.320671 5.661026 11.374922 2.088868 12 C 2.435518 3.602599 3.348190 10.005484 3.474979 13 C 3.281341 4.363573 2.969788 10.016412 4.256143 14 C 4.615345 5.856759 2.477450 10.048909 5.712103 15 C 5.708719 6.853055 3.164469 10.350828 6.722529 16 C 4.747856 6.427218 1.301705 8.885668 6.006986 17 C 6.097672 8.073943 2.308074 7.753215 7.414771 18 C 5.302633 7.401919 1.381215 6.860045 6.610476 19 C 8.298022 10.464786 6.488042 1.157927 9.188345 20 C 5.691444 7.916769 2.466481 5.385890 6.925724 21 C 6.608888 8.853435 3.731779 4.830893 7.807617 22 C 7.330460 9.584702 4.877066 3.508253 8.428090 23 C 7.241146 9.463511 5.082471 2.596093 8.246360 24 C 6.413655 8.592259 4.250738 3.508556 7.413918 25 C 5.582877 7.776365 2.869319 4.832105 6.708955 26 C 3.968104 4.256287 4.434196 11.372078 4.565785 27 C 4.310883 4.309628 5.216642 11.585040 4.639616 28 C 5.374818 4.839117 6.565108 12.913742 5.453278 29 C 6.067250 5.297948 7.223642 13.977483 6.132255 30 C 5.829157 5.250732 6.683881 13.809348 6.075875 31 C 4.846876 4.747702 5.348169 12.568956 5.340550 32 H 2.099626 2.152036 6.400940 9.769863 1.080737 33 H 3.229959 2.150793 6.133815 12.303072 3.150014 34 H 3.214715 4.975895 1.978540 8.181337 4.337550 35 H 5.108552 6.101402 3.321217 10.943641 6.142865 36 H 6.974019 8.972865 3.350899 7.706300 8.280137 37 H 6.979203 9.173107 4.068962 5.637104 8.202572 38 H 8.164679 10.402209 5.836394 3.487595 9.234609 39 H 6.665242 8.738611 4.893294 3.488201 7.544697 40 H 5.159779 7.246158 2.520730 5.647900 6.256329 41 H 4.110448 4.391626 4.985145 10.808865 4.448987 42 H 7.003758 6.004657 8.298735 14.987771 6.940093 43 H 6.625937 5.928615 7.431465 14.701772 6.849215 44 H 3.264236 3.971107 4.035038 10.905907 4.128824 45 H 2.521489 4.196608 2.733622 9.136808 3.756164 46 H 5.583321 6.871484 2.968424 9.613090 6.584650 47 H 6.623797 7.853588 3.464586 10.531432 7.699786 48 H 6.029630 6.830790 4.169466 11.308873 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483359 17 C 7.216284 4.762568 4.810633 3.914174 4.677920 18 C 6.680905 4.355695 4.268618 3.669747 4.344306 19 C 10.414711 8.933271 8.936916 8.922544 9.254927 20 C 7.408204 5.334092 5.287162 4.936561 5.475486 21 C 8.397320 6.367024 6.524192 6.143353 6.765266 22 C 9.284234 7.446908 7.594058 7.342828 7.879610 23 C 9.285391 7.636684 7.628394 7.536964 7.918416 24 C 8.402731 6.804487 6.607830 6.599994 6.859468 25 C 7.418277 5.607352 5.350844 5.237082 5.548819 26 C 3.205120 2.506567 1.523982 2.531170 3.006494 27 C 3.592865 3.568771 2.536965 3.623760 3.675425 28 C 4.221188 4.698788 3.806975 4.768891 4.683819 29 C 4.521315 5.054417 4.348111 5.121329 5.137440 30 C 4.214172 4.367915 3.843129 4.414491 4.679885 31 C 3.558518 3.090519 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618733 7.568325 33 H 1.081515 2.856864 3.537735 4.810495 5.840023 34 H 4.348842 2.645266 1.931026 2.509666 3.071927 35 H 4.876911 2.762400 2.165313 1.092981 2.159902 36 H 8.138787 5.719134 5.868590 4.950109 5.679095 37 H 8.632682 6.514233 6.807183 6.304174 7.042541 38 H 10.123125 8.306595 8.554152 8.274262 8.860693 39 H 8.657681 7.268998 6.957017 7.080257 7.202151 40 H 6.864954 5.126913 4.638942 4.612766 4.771666 41 H 3.906272 3.820706 2.739667 3.875079 3.819066 42 H 5.344956 6.099436 5.431047 6.173119 6.106523 43 H 4.867294 5.044428 4.688195 5.085134 5.397078 44 H 2.736062 1.091209 2.188959 2.810562 4.234379 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001382 4.198217 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155706 3.758877 2.487237 3.722142 1.400446 26 C 3.861021 6.236328 5.758811 10.319629 6.777514 27 C 4.886750 7.252600 6.585457 10.596489 7.417822 28 C 6.136800 8.537810 7.935504 11.943777 8.799179 29 C 6.574814 8.974335 8.560635 12.968001 9.573818 30 C 5.854489 8.179335 7.946963 12.750339 9.092497 31 C 4.506585 6.813970 6.585663 11.490567 7.752114 32 H 6.802744 8.040504 7.144896 9.018593 7.253485 33 H 5.688128 7.593699 7.199283 11.311432 8.078104 34 H 2.489411 4.245077 3.229228 7.127268 3.829905 35 H 2.120821 4.259099 4.328716 9.803634 5.703620 36 H 3.488735 1.079878 2.209929 6.601514 2.936596 37 H 4.818111 2.734900 2.724663 4.588571 2.160815 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879612 4.636445 2.673580 3.405810 40 H 3.776278 4.027396 2.685767 4.597589 2.150692 41 H 4.924950 7.180557 6.337318 9.864002 6.984305 42 H 7.639953 10.041078 9.638747 13.993089 10.647234 43 H 6.488287 8.720008 8.631025 13.624703 9.850632 44 H 3.342988 5.069735 4.941469 9.816860 6.063093 45 H 2.571646 3.923334 3.505808 8.053068 4.429490 46 H 2.756881 4.791194 4.174115 8.553912 5.068621 47 H 2.695086 4.494738 4.395856 9.426936 5.581236 48 H 3.437677 5.711748 5.399176 10.229325 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086664 9.048554 7.955422 6.740459 27 C 8.739148 9.657219 9.422718 8.216058 7.123675 28 C 10.121056 11.043108 10.790948 9.565946 8.494036 29 C 10.854830 11.875956 11.752532 10.585835 9.433790 30 C 10.305457 11.423968 11.461836 10.391290 9.153607 31 C 8.942495 10.082154 10.175687 9.154095 7.887116 32 H 8.053490 8.508990 8.218465 7.430874 6.913980 33 H 9.089929 10.064541 10.129293 9.234757 8.168163 34 H 5.155130 6.041672 5.872956 4.756771 3.573875 35 H 6.798197 8.069744 8.394610 7.545760 6.169694 36 H 2.924851 4.245390 5.261180 5.279981 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130281 8.762109 7.500373 6.509244 42 H 11.934131 12.945660 12.796118 11.610050 10.478231 43 H 11.013416 12.183982 12.307555 11.286141 10.016440 44 H 7.009678 8.170451 8.489841 7.732960 6.498105 45 H 5.364801 6.456140 6.741669 6.029215 4.846717 46 H 6.425415 7.411084 7.280381 6.125306 4.893909 47 H 6.780593 7.934253 8.075945 7.110770 5.798515 48 H 7.825690 8.926535 8.915950 7.805378 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533503 5.463549 6.245175 7.015533 7.070505 33 H 3.044802 3.539021 3.907049 3.884098 3.429570 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287380 8.326588 9.605352 10.008497 9.167023 37 H 8.326591 9.166269 10.530232 11.147915 10.474824 38 H 10.060593 10.676159 12.062280 12.863734 12.365133 39 H 8.192044 8.270454 9.572215 10.686532 10.632269 40 H 5.930981 6.198392 7.549224 8.540920 8.353817 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917545 4.969185 4.034990 45 H 3.457247 4.471188 5.688341 6.113776 5.417537 46 H 3.347476 3.694255 4.800373 5.516672 5.290033 47 H 4.007626 4.731026 5.656758 5.990226 5.435538 48 H 2.667862 3.178204 3.938773 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376458 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966302 4.925188 0.000000 35 H 2.796646 7.125229 4.720376 3.515219 0.000000 36 H 7.805752 8.861666 8.518149 5.285760 5.201911 37 H 9.093299 8.518459 9.255005 5.684154 6.805448 38 H 11.009713 9.277520 10.904837 7.065710 8.938842 39 H 9.467733 7.466261 9.520666 5.037339 8.088524 40 H 7.143612 6.519900 7.581244 2.783124 5.628324 41 H 3.371841 5.124926 4.127980 3.185735 4.516325 42 H 3.388286 7.773947 4.646112 6.937072 6.028471 43 H 2.134547 7.863779 3.942477 6.556776 4.534100 44 H 2.799665 5.165071 2.694382 3.631113 2.580059 45 H 4.099123 4.604427 3.798657 2.526056 3.094572 46 H 4.288517 7.319742 6.177161 2.624145 3.062930 47 H 4.442089 8.545835 6.759370 3.894070 2.514813 48 H 3.111743 7.776601 5.647115 3.725558 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709139 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753676 4.298181 4.959721 2.479204 0.000000 41 H 8.257330 8.866675 10.172204 7.450044 5.536437 42 H 11.070707 12.231000 13.937779 11.671743 9.566035 43 H 9.655804 11.097077 13.091929 11.581376 9.260957 44 H 5.955771 7.009142 8.973055 8.261372 6.070410 45 H 4.829069 5.474612 7.277589 6.600979 4.538266 46 H 5.804386 6.861040 8.438299 6.353446 4.009289 47 H 5.388503 6.968886 8.867542 7.527542 5.133055 48 H 6.710700 8.105468 9.918243 8.070895 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966495 4.506685 0.000000 45 H 4.552396 7.169195 6.066695 1.778074 0.000000 46 H 3.522743 6.479685 6.126828 4.755436 4.377612 47 H 4.896010 6.910715 6.020187 4.915413 4.848548 48 H 3.518284 5.183661 4.622087 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924405356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000007 -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 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3060 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2401 625. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000063 -0.000002936 -0.000001235 2 9 -0.000000982 -0.000001320 -0.000000275 3 9 0.000001037 0.000002895 0.000000898 4 8 0.000000446 0.000000858 0.000000239 5 7 -0.000002018 0.000000811 0.000000800 6 7 -0.000002038 0.000001407 0.000001245 7 7 -0.000003011 0.000002188 0.000001698 8 7 0.000000604 -0.000000892 -0.000000584 9 7 0.000001333 0.000001264 0.000000176 10 6 -0.000002567 0.000002180 0.000001663 11 6 -0.000002522 0.000001211 0.000001174 12 6 -0.000001439 -0.000000276 0.000000276 13 6 -0.000000118 -0.000000032 0.000000033 14 6 0.000000532 -0.000001075 -0.000000601 15 6 0.000001822 -0.000000873 -0.000000881 16 6 0.000000429 -0.000001551 -0.000000769 17 6 0.000000149 -0.000002644 -0.000001131 18 6 0.000000441 -0.000001513 -0.000000739 19 6 0.000000984 0.000000821 -0.000000112 20 6 0.000000608 -0.000000937 -0.000000560 21 6 0.000000207 -0.000001430 -0.000000603 22 6 0.000000427 -0.000000894 -0.000000466 23 6 0.000001026 0.000000184 -0.000000162 24 6 0.000001366 0.000000707 -0.000000030 25 6 0.000001232 0.000000115 -0.000000282 26 6 0.000000002 0.000000391 0.000000144 27 6 0.000000465 0.000001468 0.000000492 28 6 0.000000544 0.000001845 0.000000611 29 6 0.000000078 0.000001198 0.000000467 30 6 -0.000000435 0.000000115 0.000000184 31 6 -0.000000464 -0.000000269 0.000000019 32 1 -0.000002806 0.000002939 0.000002013 33 1 -0.000002557 0.000000808 0.000001099 34 1 0.000000496 0.000000552 0.000000069 35 1 0.000000130 -0.000001762 -0.000000752 36 1 0.000000028 -0.000003295 -0.000001364 37 1 -0.000000272 -0.000002256 -0.000000856 38 1 0.000000052 -0.000001261 -0.000000554 39 1 0.000001823 0.000001562 0.000000125 40 1 0.000001527 0.000000551 -0.000000202 41 1 0.000000855 0.000002019 0.000000594 42 1 0.000000129 0.000001515 0.000000588 43 1 -0.000000810 -0.000000448 0.000000042 44 1 -0.000001840 -0.000000914 0.000000170 45 1 -0.000001488 -0.000000580 0.000000181 46 1 0.000002276 -0.000000200 -0.000000718 47 1 0.000002307 -0.000001625 -0.000001322 48 1 0.000001949 -0.000000621 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 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 0.000000221 RMS 0.000000044 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 1.09D-11 DEPred=-3.06D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.93780878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00479837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92418 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11259 D5 1.23695 -0.00000 0.00000 -0.00001 -0.00001 1.23694 D6 -0.88286 0.00000 0.00000 -0.00001 -0.00001 -0.88287 D7 -2.98105 -0.00000 0.00000 -0.00001 -0.00001 -2.98106 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 -0.00000 0.00000 -0.00001 -0.00001 3.08471 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D11 -3.14034 0.00000 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0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000216 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.354980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.947421 6.664899 2 9 0 -2.011508 10.803149 2.889740 3 9 0 2.350431 9.529474 -0.057387 4 8 0 1.107016 8.410672 4.442212 5 7 0 1.134172 11.170680 5.057523 6 7 0 2.182712 10.901394 5.860937 7 7 0 2.701766 12.555567 4.412733 8 7 0 -0.483069 7.355949 6.490661 9 7 0 3.712716 4.225062 12.039373 10 6 0 3.095496 11.755990 5.439342 11 6 0 1.462236 12.152961 4.199082 12 6 0 -0.086753 10.392936 5.137928 13 6 0 -0.045000 9.172807 4.182696 14 6 0 -1.330254 8.307954 4.366108 15 6 0 -1.303589 7.079379 3.446942 16 6 0 -1.463261 7.860823 5.798734 17 6 0 -2.194718 7.255895 8.035800 18 6 0 -0.876009 7.013131 7.769656 19 6 0 2.938102 4.698340 11.320502 20 6 0 0.107473 6.424447 8.696810 21 6 0 -0.142980 6.372058 10.074293 22 6 0 0.779622 5.803880 10.938403 23 6 0 1.975781 5.285800 10.427670 24 6 0 2.242404 5.340238 9.055328 25 6 0 1.310168 5.907505 8.199271 26 6 0 0.061075 9.664473 2.744109 27 6 0 1.175287 9.353177 1.965816 28 6 0 1.265838 9.842504 0.671817 29 6 0 0.286642 10.641034 0.103432 30 6 0 -0.829847 10.957634 0.870891 31 6 0 -0.920230 10.467514 2.162855 32 1 0 4.075917 11.808752 5.890987 33 1 0 0.774593 12.537113 3.457969 34 1 0 0.973768 7.975253 5.303782 35 1 0 -2.195508 8.928247 4.118764 36 1 0 -2.751236 7.051368 8.938349 37 1 0 -1.057067 6.792631 10.479339 38 1 0 0.584429 5.766456 12.004041 39 1 0 3.171390 4.937466 8.667877 40 1 0 1.505797 5.947161 7.134003 41 1 0 1.965599 8.736364 2.373615 42 1 0 0.400010 11.002668 -0.911403 43 1 0 -1.629120 11.578452 0.483693 44 1 0 -0.935016 11.038167 4.903702 45 1 0 -0.171315 10.052903 6.171597 46 1 0 -0.415658 6.478944 3.655526 47 1 0 -2.191454 6.465194 3.611172 48 1 0 -1.283133 7.386022 2.398772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828301 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660534 4.226027 4.800436 0.000000 5 N 5.455317 3.837924 5.507735 2.827895 0.000000 6 N 5.987606 5.140928 6.077569 3.061633 1.348119 7 N 7.641837 5.254086 5.409495 4.441199 2.188839 8 N 2.555509 5.214014 7.458543 2.799456 4.384237 9 N 9.343827 12.639373 13.278712 9.056813 10.180213 10 C 7.260404 5.787043 5.977167 4.017397 2.082106 11 C 6.584086 3.950096 5.078297 3.766964 1.345147 12 C 4.072519 2.987860 5.803166 2.416294 1.449831 13 C 4.022196 2.863023 4.882992 1.405468 2.479368 14 C 2.842627 2.978216 5.882759 2.440620 3.840137 15 C 3.723256 3.831199 5.624513 2.928125 5.027464 16 C 1.734123 4.173740 7.184901 2.957839 4.272143 17 C 1.716959 6.252880 9.556527 5.014861 5.939460 18 C 2.539534 6.282291 8.832015 4.117936 5.355531 19 C 8.188715 11.525844 12.375038 8.027774 9.185329 20 C 3.984517 7.575300 9.555523 4.800602 6.068381 21 C 4.696666 8.645448 10.901253 6.118724 7.058745 22 C 6.071687 9.877453 11.715583 7.007357 7.969505 23 C 6.755365 10.156771 11.317489 6.807737 8.011155 24 C 6.293533 9.271118 10.030102 5.656634 7.155745 25 C 4.977566 7.949338 9.075968 4.519138 6.132094 26 C 5.240835 2.369259 3.620463 2.355751 2.961770 27 C 6.417442 3.621010 2.346358 2.650568 3.586595 28 C 7.575755 4.072224 1.343901 4.036241 4.584299 29 C 7.801863 3.615423 2.349607 4.946972 5.053894 30 C 6.868957 2.344341 3.607701 4.795079 4.629324 31 C 5.549098 1.353477 4.062833 3.679102 3.618579 32 H 8.065744 6.861156 6.599664 4.739227 3.123406 33 H 6.732001 3.330446 4.887421 4.255204 2.134247 34 H 4.165591 4.768277 5.749168 0.974499 3.208914 35 H 2.834429 2.249358 6.202199 3.358447 4.122686 36 H 2.452827 7.156028 10.634438 6.078574 6.864834 37 H 4.417732 8.636969 11.407188 6.614244 7.305131 38 H 6.771103 10.732086 12.757630 8.027842 8.818276 39 H 7.120633 9.729108 9.893975 5.846456 7.485845 40 H 4.918528 7.346143 8.078519 3.670648 5.633385 41 H 6.582505 4.511691 2.585902 2.263257 3.717598 42 H 8.834321 4.505986 2.589167 5.989949 6.016253 43 H 7.291853 2.556633 4.508647 5.761175 5.359288 44 H 4.094820 2.295672 6.138625 3.359553 2.079124 45 H 3.531334 3.836634 6.740432 2.705887 2.048142 46 H 4.207384 4.672463 5.544610 2.582437 5.136142 47 H 3.481041 4.401215 6.593698 3.918599 5.940818 48 H 4.619222 3.528220 4.881587 3.307319 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480303 6.441815 0.000000 9 N 9.224282 11.339531 7.628582 0.000000 10 C 1.319565 1.359512 5.768168 10.032758 0.000000 11 C 2.201651 1.320671 5.660995 11.374814 2.088868 12 C 2.435516 3.602599 3.348170 10.005427 3.474979 13 C 3.281342 4.363565 2.969778 10.016385 4.256138 14 C 4.615341 5.856754 2.477451 10.048908 5.712097 15 C 5.708718 6.853046 3.164485 10.350860 6.722522 16 C 4.747847 6.427213 1.301705 8.885666 6.006975 17 C 6.097670 8.073951 2.308075 7.753214 7.414770 18 C 5.302600 7.401891 1.381215 6.860044 6.610441 19 C 8.297912 10.464661 6.488040 1.157927 9.188212 20 C 5.691383 7.916710 2.466481 5.385889 6.925657 21 C 6.608789 8.853340 3.731772 4.830892 7.807511 22 C 7.330346 9.584586 4.877060 3.508253 8.427963 23 C 7.241047 9.463405 5.082470 2.596092 8.246244 24 C 6.413591 8.592187 4.250742 3.508555 7.413838 25 C 5.582837 7.776319 2.869327 4.832105 6.708903 26 C 3.968115 4.256286 4.434189 11.372054 4.565790 27 C 4.310899 4.309622 5.216635 11.585019 4.639623 28 C 5.374836 4.839116 6.565103 12.913721 5.453290 29 C 6.067267 5.297955 7.223637 13.977459 6.132269 30 C 5.829170 5.250744 6.683876 13.809322 6.075889 31 C 4.846887 4.747712 5.348164 12.568930 5.340562 32 H 2.099626 2.152036 6.400892 9.769694 1.080737 33 H 3.229959 2.150793 6.133792 12.302978 3.150014 34 H 3.214695 4.975863 1.978534 8.181317 4.337520 35 H 5.108550 6.101406 3.321215 10.943634 6.142864 36 H 6.974023 8.972883 3.350899 7.706298 8.280144 37 H 6.979093 9.173002 4.068950 5.637105 8.202456 38 H 8.164547 10.402072 5.836386 3.487595 9.234460 39 H 6.665196 8.738550 4.893302 3.488200 7.544632 40 H 5.159780 7.246149 2.520746 5.647899 6.256318 41 H 4.110463 4.391612 4.985137 10.808846 4.448988 42 H 7.003775 6.004664 8.298731 14.987747 6.940108 43 H 6.625950 5.928631 7.431462 14.701744 6.849231 44 H 3.264235 3.971112 4.035025 10.905852 4.128826 45 H 2.521486 4.196609 2.733597 9.136751 3.756163 46 H 5.583316 6.871465 2.968445 9.613134 6.584635 47 H 6.623793 7.853581 3.464604 10.531476 7.699777 48 H 6.029635 6.830786 4.169479 11.308906 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551043 1.534592 0.000000 16 C 5.435059 2.956862 2.518798 1.506664 2.483360 17 C 7.216299 4.762583 4.810639 3.914175 4.677915 18 C 6.680886 4.355685 4.268613 3.669747 4.344314 19 C 10.414613 8.933218 8.936891 8.922543 9.254957 20 C 7.408158 5.334066 5.287150 4.936561 5.475504 21 C 8.397242 6.366971 6.524163 6.143345 6.765286 22 C 9.284139 7.446848 7.594027 7.342822 7.879635 23 C 9.285307 7.636638 7.628373 7.536963 7.918444 24 C 8.402677 6.804465 6.607824 6.600000 6.859495 25 C 7.418245 5.607343 5.350846 5.237091 5.548841 26 C 3.205116 2.506568 1.523982 2.531170 3.006492 27 C 3.592855 3.568773 2.536965 3.623758 3.675420 28 C 4.221182 4.698790 3.806975 4.768891 4.683816 29 C 4.521315 5.054417 4.348112 5.121330 5.137439 30 C 4.214178 4.367915 3.843130 4.414493 4.679886 31 C 3.558525 3.090519 2.553831 3.112257 3.643529 32 H 3.132467 4.460880 5.181546 6.618726 7.568316 33 H 1.081515 2.856865 3.537728 4.810498 5.840019 34 H 4.348816 2.645260 1.931025 2.509670 3.071937 35 H 4.876917 2.762401 2.165313 1.092981 2.159902 36 H 8.138811 5.719156 5.868598 4.950110 5.679086 37 H 8.632592 6.514167 6.807145 6.304160 7.042557 38 H 10.123013 8.306522 8.554113 8.274252 8.860718 39 H 8.657638 7.268988 6.957020 7.080269 7.202179 40 H 6.864955 5.126933 4.638963 4.612784 4.771686 41 H 3.906256 3.820708 2.739666 3.875075 3.819060 42 H 5.344956 6.099436 5.431047 6.173121 6.106523 43 H 4.867304 5.044427 4.688196 5.085137 5.397080 44 H 2.736069 1.091208 2.188960 2.810567 4.234383 45 H 3.312031 1.091441 2.178589 2.765462 4.188989 46 H 6.001366 4.198217 2.769872 2.164876 1.091994 47 H 6.785704 4.710404 3.502152 2.169644 1.092016 48 H 5.788079 4.239791 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737132 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227962 0.000000 21 C 4.715927 3.024277 2.501931 3.721214 1.401046 22 C 5.973084 4.402290 3.774170 2.455046 2.421080 23 C 6.315441 5.195708 4.263967 1.438166 2.789797 24 C 5.539919 4.939356 3.765106 2.455004 2.421152 25 C 4.155711 3.758871 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758808 10.319607 6.777505 27 C 4.886749 7.252602 6.585453 10.596470 7.417814 28 C 6.136800 8.537812 7.935501 11.943759 8.799172 29 C 6.574816 8.974340 8.560633 12.967980 9.573811 30 C 5.854493 8.179344 7.946961 12.750316 9.092489 31 C 4.506588 6.813978 6.585662 11.490544 7.752105 32 H 6.802731 8.040497 7.144855 9.018437 7.253408 33 H 5.688133 7.593722 7.199272 11.311347 8.078069 34 H 2.489414 4.245080 3.229224 7.127250 3.829897 35 H 2.120821 4.259101 4.328714 9.803627 5.703617 36 H 3.488736 1.079879 2.209928 6.601512 2.936594 37 H 4.818100 2.734913 2.724662 4.588571 2.160815 38 H 6.861869 5.068435 4.649419 2.673550 3.405616 39 H 6.185304 5.879605 4.636445 2.673579 3.405810 40 H 3.776288 4.027386 2.685767 4.597589 2.150692 41 H 4.924946 7.180555 6.337312 9.863985 6.984296 42 H 7.639955 10.041084 9.638746 13.993068 10.647227 43 H 6.488292 8.720018 8.631024 13.624679 9.850624 44 H 3.342999 5.069760 4.941466 9.816810 6.063074 45 H 2.571646 3.923348 3.505795 8.053014 4.429459 46 H 2.756882 4.791190 4.174128 8.553953 5.068646 47 H 2.695084 4.494725 4.395864 9.426977 5.581258 48 H 3.437677 5.711742 5.399184 10.229356 6.521019 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386971 0.000000 26 C 8.038236 9.086636 9.048536 7.955419 6.740463 27 C 8.739125 9.657193 9.422702 8.216057 7.123679 28 C 10.121033 11.043083 10.790933 9.565947 8.494041 29 C 10.854806 11.875929 11.752515 10.585834 9.433796 30 C 10.305431 11.423939 11.461818 10.391288 9.153612 31 C 8.942468 10.082124 10.175668 9.154092 7.887121 32 H 8.053371 8.508846 8.218331 7.430781 6.913918 33 H 9.089862 10.064460 10.129222 9.234712 8.168139 34 H 5.155108 6.041648 5.872939 4.756768 3.573878 35 H 6.798184 8.069731 8.394604 7.545763 6.169699 36 H 2.924864 4.245398 5.261177 5.279970 4.283650 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409612 3.875935 39 H 3.875708 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875735 3.392127 2.145328 1.083807 41 H 8.326854 9.130258 8.762095 7.500372 6.509247 42 H 11.934107 12.945633 12.796101 11.610050 10.478237 43 H 11.013390 12.183951 12.307536 11.286139 10.016446 44 H 7.009630 8.170395 8.489799 7.732942 6.498101 45 H 5.364742 6.456076 6.741620 6.029192 4.846708 46 H 6.425445 7.411120 7.280419 6.125341 4.893938 47 H 6.780624 7.934290 8.075981 7.110799 5.798537 48 H 7.825707 8.926557 8.915977 7.805407 6.523573 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533510 5.463559 6.245191 7.015551 7.070522 33 H 3.044793 3.539001 3.907029 3.884087 3.429570 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742968 4.022189 4.969730 5.021712 4.065970 36 H 7.287388 8.326591 9.605356 10.008505 9.167035 37 H 8.326555 9.166236 10.530199 11.147879 10.474786 38 H 10.060557 10.676125 12.062247 12.863697 12.365094 39 H 8.192050 8.270463 9.572225 10.686542 10.632277 40 H 5.931004 6.198414 7.549247 8.540943 8.353840 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746466 3.990457 4.917542 4.969181 4.034986 45 H 3.457248 4.471191 5.688344 6.113776 5.417535 46 H 3.347469 3.694244 4.800363 5.516665 5.290029 47 H 4.007626 4.731023 5.656756 5.990228 5.435543 48 H 2.667862 3.178203 3.938772 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376471 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434413 4.966271 4.925166 0.000000 35 H 2.796651 7.125227 4.720388 3.515221 0.000000 36 H 7.805764 8.861667 8.518183 5.285764 5.201914 37 H 9.093261 8.518332 9.254928 5.684125 6.805426 38 H 11.009673 9.277353 10.904739 7.065681 8.938825 39 H 9.467740 7.466181 9.520631 5.037343 8.088533 40 H 7.143635 6.519881 7.581250 2.783150 5.628340 41 H 3.371841 5.124931 4.127956 3.185733 4.516323 42 H 3.388286 7.773968 4.646100 6.937072 6.028475 43 H 2.134547 7.863797 3.942484 6.556777 4.534105 44 H 2.799662 5.165073 2.694392 3.631110 2.580064 45 H 4.099121 4.604426 3.798661 2.526054 3.094565 46 H 4.288514 7.319725 6.177146 2.624155 3.062930 47 H 4.442093 8.545824 6.759371 3.894077 2.514815 48 H 3.111743 7.776600 5.647112 3.725570 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304735 0.000000 38 H 4.709154 2.464196 0.000000 39 H 6.294381 4.960130 4.302277 0.000000 40 H 4.753658 4.298182 4.959722 2.479204 0.000000 41 H 8.257329 8.866644 10.172173 7.450053 5.536458 42 H 11.070715 12.230964 13.937741 11.671753 9.566059 43 H 9.655819 11.097038 13.091887 11.581384 9.260980 44 H 5.955804 7.009080 8.972986 8.261364 6.070433 45 H 4.829090 5.474538 7.277512 6.600969 4.538287 46 H 5.804378 6.861066 8.438336 6.353481 4.009312 47 H 5.388485 6.968915 8.867583 7.527570 5.133066 48 H 6.710692 8.105478 9.918265 8.070928 5.680745 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484775 5.966490 4.506680 0.000000 45 H 4.552400 7.169195 6.066691 1.778073 0.000000 46 H 3.522730 6.479679 6.126825 4.755438 4.377613 47 H 4.896003 6.910719 6.020194 4.915420 4.848545 48 H 3.518282 5.183662 4.622088 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722500 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936572972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000083 -0.000009 0.000003 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 3.33D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 0.000000344 -0.000002952 -0.000001288 2 9 -0.000000874 -0.000001383 -0.000000226 3 9 0.000001193 0.000002887 0.000000800 4 8 0.000000420 0.000000727 0.000000240 5 7 -0.000001749 0.000001119 0.000000327 6 7 -0.000001654 0.000000890 0.000001263 7 7 -0.000003220 0.000001841 0.000001442 8 7 0.000000442 -0.000001064 -0.000000762 9 7 0.000001112 0.000001203 0.000000017 10 6 -0.000002881 0.000002639 0.000002013 11 6 -0.000002371 0.000001638 0.000001365 12 6 -0.000001994 -0.000000829 0.000000297 13 6 -0.000000102 0.000000349 -0.000000236 14 6 0.000000479 -0.000001353 -0.000000543 15 6 0.000002059 -0.000000722 -0.000000785 16 6 0.000000395 -0.000001376 -0.000000915 17 6 0.000000068 -0.000002461 -0.000001119 18 6 0.000000397 -0.000001628 -0.000000419 19 6 0.000001585 0.000000629 0.000000403 20 6 0.000000840 -0.000000973 -0.000000537 21 6 0.000000189 -0.000001462 -0.000000780 22 6 0.000000377 -0.000000989 -0.000000515 23 6 0.000000684 0.000000305 -0.000000382 24 6 0.000001509 0.000000708 0.000000044 25 6 0.000000932 0.000000393 -0.000000257 26 6 -0.000000136 0.000000442 0.000000271 27 6 0.000000598 0.000001578 0.000000322 28 6 0.000000305 0.000001826 0.000000984 29 6 0.000000156 0.000001161 0.000000329 30 6 -0.000000429 0.000000078 0.000000085 31 6 -0.000000502 -0.000000360 0.000000353 32 1 -0.000002843 0.000002951 0.000001974 33 1 -0.000002495 0.000000643 0.000001156 34 1 0.000000535 0.000000573 0.000000136 35 1 0.000000117 -0.000001701 -0.000000789 36 1 0.000000093 -0.000003252 -0.000001363 37 1 -0.000000314 -0.000002319 -0.000000913 38 1 0.000000051 -0.000001399 -0.000000563 39 1 0.000001840 0.000001620 0.000000168 40 1 0.000001532 0.000000661 -0.000000220 41 1 0.000000875 0.000002081 0.000000551 42 1 0.000000085 0.000001501 0.000000591 43 1 -0.000000819 -0.000000478 0.000000000 44 1 -0.000001825 -0.000000785 0.000000031 45 1 -0.000001361 -0.000000502 0.000000265 46 1 0.000002195 -0.000000197 -0.000000750 47 1 0.000002219 -0.000001654 -0.000001312 48 1 0.000001945 -0.000000603 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000140 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= 3.73D-11 DEPred=-1.35D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.83081098D-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: 0.11645 0.88355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92934 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -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 0.000162 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.079769D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947485 6.664924 2 9 0 -2.011507 10.803135 2.889732 3 9 0 2.350439 9.529467 -0.057386 4 8 0 1.107025 8.410681 4.442219 5 7 0 1.134165 11.170701 5.057504 6 7 0 2.182715 10.901429 5.860910 7 7 0 2.701733 12.555613 4.412706 8 7 0 -0.483065 7.355945 6.490667 9 7 0 3.712688 4.224980 12.039361 10 6 0 3.095482 11.756041 5.439312 11 6 0 1.462208 12.152989 4.199064 12 6 0 -0.086751 10.392944 5.137922 13 6 0 -0.044993 9.172811 4.182697 14 6 0 -1.330244 8.307953 4.366114 15 6 0 -1.303571 7.079370 3.446961 16 6 0 -1.463250 7.860838 5.798745 17 6 0 -2.194701 7.255954 8.035825 18 6 0 -0.876001 7.013150 7.769670 19 6 0 2.938081 4.698277 11.320495 20 6 0 0.107474 6.424446 8.696819 21 6 0 -0.142990 6.372024 10.074298 22 6 0 0.779605 5.803827 10.938403 23 6 0 1.975767 5.285759 10.427669 24 6 0 2.242402 5.340229 9.055330 25 6 0 1.310173 5.907515 8.199278 26 6 0 0.061081 9.664469 2.744107 27 6 0 1.175295 9.353174 1.965817 28 6 0 1.265843 9.842495 0.671816 29 6 0 0.286644 10.641015 0.103425 30 6 0 -0.829848 10.957614 0.870882 31 6 0 -0.920228 10.467501 2.162849 32 1 0 4.075906 11.808817 5.890950 33 1 0 0.774554 12.537132 3.457956 34 1 0 0.973776 7.975260 5.303787 35 1 0 -2.195500 8.928241 4.118762 36 1 0 -2.751216 7.051454 8.938382 37 1 0 -1.057082 6.792586 10.479347 38 1 0 0.584402 5.766376 12.004039 39 1 0 3.171392 4.937466 8.667877 40 1 0 1.505812 5.947196 7.134013 41 1 0 1.965610 8.736368 2.373619 42 1 0 0.400009 11.002643 -0.911412 43 1 0 -1.629124 11.578424 0.483680 44 1 0 -0.935021 11.038167 4.903695 45 1 0 -0.171305 10.052918 6.171594 46 1 0 -0.415641 6.478939 3.655555 47 1 0 -2.191436 6.465186 3.611192 48 1 0 -1.283111 7.386004 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828276 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660526 4.226026 4.800438 0.000000 5 N 5.455283 3.837915 5.507728 2.827901 0.000000 6 N 5.987583 5.140920 6.077552 3.061637 1.348119 7 N 7.641801 5.254070 5.409500 4.441219 2.188838 8 N 2.555509 5.214018 7.458548 2.799464 4.384262 9 N 9.343828 12.639392 13.278727 9.056828 10.180282 10 C 7.260377 5.787031 5.977158 4.017411 2.082106 11 C 6.584046 3.950082 5.078306 3.766982 1.345147 12 C 4.072483 2.987858 5.803164 2.416294 1.449831 13 C 4.022181 2.863022 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882761 2.440620 3.840138 15 C 3.723276 3.831201 5.624519 2.928122 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272143 17 C 1.716959 6.252865 9.556528 5.014858 5.939444 18 C 2.539534 6.282289 8.832020 4.117938 5.355543 19 C 8.188716 11.525861 12.375051 8.027789 9.185393 20 C 3.984517 7.575305 9.555530 4.800610 6.068414 21 C 4.696665 8.645466 10.901269 6.118740 7.058800 22 C 6.071687 9.877474 11.715601 7.007375 7.969569 23 C 6.755367 10.156785 11.317500 6.807750 8.011212 24 C 6.293535 9.271121 10.030104 5.656638 7.155782 25 C 4.977568 7.949335 9.075968 4.519137 6.132116 26 C 5.240822 2.369259 3.620463 2.355752 2.961765 27 C 6.417436 3.621010 2.346358 2.650569 3.586590 28 C 7.575749 4.072224 1.343901 4.036242 4.584292 29 C 7.801852 3.615423 2.349607 4.946973 5.053885 30 C 6.868941 2.344342 3.607701 4.795079 4.629315 31 C 5.549080 1.353477 4.062833 3.679102 3.618570 32 H 8.065721 6.861144 6.599650 4.739241 3.123406 33 H 6.731954 3.330428 4.887442 4.255221 2.134246 34 H 4.165584 4.768276 5.749169 0.974498 3.208929 35 H 2.834424 2.249355 6.202197 3.358447 4.122685 36 H 2.452826 7.156007 10.634438 6.078569 6.864809 37 H 4.417730 8.636995 11.407211 6.614266 7.305193 38 H 6.771102 10.732114 12.757653 8.027864 8.818351 39 H 7.120635 9.729104 9.893970 5.846453 7.485874 40 H 4.918531 7.346128 8.078507 3.670633 5.633384 41 H 6.582503 4.511691 2.585901 2.263259 3.717596 42 H 8.834311 4.505986 2.589167 5.989950 6.016244 43 H 7.291835 2.556634 4.508647 5.761175 5.359279 44 H 4.094771 2.295672 6.138628 3.359553 2.079124 45 H 3.531300 3.836637 6.740429 2.705884 2.048143 46 H 4.207403 4.672467 5.544624 2.582437 5.136146 47 H 3.481075 4.401214 6.593702 3.918597 5.940818 48 H 4.619240 3.528225 4.881589 3.307313 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480338 6.441848 0.000000 9 N 9.224372 11.339636 7.628583 0.000000 10 C 1.319565 1.359512 5.768205 10.032869 0.000000 11 C 2.201651 1.320671 5.661022 11.374895 2.088868 12 C 2.435517 3.602599 3.348186 10.005468 3.474979 13 C 3.281342 4.363572 2.969787 10.016404 4.256143 14 C 4.615345 5.856759 2.477450 10.048908 5.712103 15 C 5.708719 6.853055 3.164470 10.350833 6.722528 16 C 4.747854 6.427216 1.301705 8.885667 6.006983 17 C 6.097664 8.073936 2.308075 7.753216 7.414763 18 C 5.302623 7.401911 1.381215 6.860045 6.610466 19 C 8.297996 10.464757 6.488041 1.157927 9.188315 20 C 5.691430 7.916755 2.466481 5.385890 6.925709 21 C 6.608861 8.853409 3.731777 4.830892 7.807589 22 C 7.330430 9.584671 4.877065 3.508253 8.428058 23 C 7.241123 9.463487 5.082470 2.596093 8.246334 24 C 6.413644 8.592247 4.250739 3.508555 7.413905 25 C 5.582872 7.776360 2.869321 4.832105 6.708949 26 C 3.968106 4.256288 4.434195 11.372071 4.565786 27 C 4.310886 4.309629 5.216642 11.585034 4.639619 28 C 5.374821 4.839117 6.565108 12.913737 5.453280 29 C 6.067251 5.297947 7.223642 13.977476 6.132255 30 C 5.829157 5.250732 6.683880 13.809341 6.075875 31 C 4.846876 4.747702 5.348168 12.568949 5.340551 32 H 2.099626 2.152036 6.400933 9.769825 1.080737 33 H 3.229959 2.150793 6.133811 12.303049 3.150014 34 H 3.214713 4.975892 1.978540 8.181332 4.337547 35 H 5.108553 6.101403 3.321217 10.943639 6.142866 36 H 6.974009 8.972857 3.350899 7.706301 8.280127 37 H 6.979171 9.173075 4.068960 5.637104 8.202538 38 H 8.164643 10.402171 5.836393 3.487595 9.234568 39 H 6.665238 8.738605 4.893295 3.488200 7.544691 40 H 5.159787 7.246165 2.520733 5.647899 6.256336 41 H 4.110453 4.391627 4.985144 10.808860 4.448990 42 H 7.003759 6.004655 8.298735 14.987764 6.940093 43 H 6.625937 5.928614 7.431465 14.701763 6.849215 44 H 3.264236 3.971107 4.035034 10.905890 4.128824 45 H 2.521488 4.196608 2.733617 9.136791 3.756164 46 H 5.583320 6.871482 2.968425 9.613097 6.584648 47 H 6.623797 7.853588 3.464587 10.531441 7.699785 48 H 6.029630 6.830791 4.169466 11.308878 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956857 2.518797 1.506663 2.483360 17 C 7.216278 4.762563 4.810631 3.914175 4.677923 18 C 6.680898 4.355689 4.268616 3.669747 4.344308 19 C 10.414688 8.933256 8.936909 8.922543 9.254931 20 C 7.408192 5.334083 5.287158 4.936561 5.475489 21 C 8.397297 6.367007 6.524183 6.143351 6.765271 22 C 9.284208 7.446889 7.594049 7.342826 7.879615 23 C 9.285371 7.636671 7.628389 7.536963 7.918420 24 C 8.402722 6.804482 6.607830 6.599995 6.859471 25 C 7.418273 5.607350 5.350846 5.237084 5.548821 26 C 3.205119 2.506567 1.523982 2.531171 3.006495 27 C 3.592864 3.568772 2.536965 3.623760 3.675425 28 C 4.221187 4.698788 3.806975 4.768891 4.683821 29 C 4.521313 5.054416 4.348111 5.121330 5.137444 30 C 4.214171 4.367914 3.843129 4.414492 4.679890 31 C 3.558517 3.090518 2.553830 3.112256 3.643532 32 H 3.132467 4.460881 5.181551 6.618733 7.568324 33 H 1.081515 2.856864 3.537734 4.810496 5.840024 34 H 4.348839 2.645265 1.931026 2.509666 3.071927 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138780 5.719128 5.868588 4.950109 5.679098 37 H 8.632653 6.514211 6.807172 6.304171 7.042546 38 H 10.123093 8.306572 8.554140 8.274260 8.860698 39 H 8.657677 7.268997 6.957019 7.080259 7.202153 40 H 6.864961 5.126920 4.638949 4.612770 4.771667 41 H 3.906272 3.820707 2.739666 3.875078 3.819064 42 H 5.344953 6.099435 5.431047 6.173120 6.106527 43 H 4.867292 5.044427 4.688195 5.085135 5.397083 44 H 2.736063 1.091209 2.188959 2.810562 4.234380 45 H 3.312029 1.091442 2.178589 2.765465 4.188989 46 H 6.001380 4.198216 2.769874 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788084 4.239790 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861021 6.236326 5.758810 10.319623 6.777512 27 C 4.886750 7.252599 6.585456 10.596484 7.417821 28 C 6.136800 8.537809 7.935504 11.943773 8.799178 29 C 6.574814 8.974334 8.560634 12.967996 9.573817 30 C 5.854490 8.179334 7.946961 12.750333 9.092495 31 C 4.506585 6.813968 6.585662 11.490560 7.752111 32 H 6.802742 8.040496 7.144886 9.018558 7.253468 33 H 5.688127 7.593695 7.199277 11.311411 8.078094 34 H 2.489412 4.245077 3.229227 7.127263 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818108 2.734902 2.724663 4.588571 2.160816 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027394 2.685767 4.597589 2.150692 41 H 4.924949 7.180556 6.337318 9.863998 6.984304 42 H 7.639953 10.041078 9.638747 13.993084 10.647233 43 H 6.488288 8.720006 8.631024 13.624696 9.850629 44 H 3.342987 5.069730 4.941463 9.816845 6.063085 45 H 2.571644 3.923327 3.505800 8.053052 4.429479 46 H 2.756881 4.791197 4.174117 8.553918 5.068625 47 H 2.695086 4.494742 4.395859 9.426944 5.581241 48 H 3.437677 5.711750 5.399178 10.229329 6.521005 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086656 9.048549 7.955422 6.740461 27 C 8.739142 9.657212 9.422715 8.216060 7.123678 28 C 10.121050 11.043101 10.790945 9.565949 8.494040 29 C 10.854823 11.875949 11.752528 10.585836 9.433794 30 C 10.305449 11.423959 11.461831 10.391290 9.153609 31 C 8.942486 10.082145 10.175681 9.154095 7.887118 32 H 8.053459 8.508954 8.218436 7.430860 6.913973 33 H 9.089908 10.064518 10.129275 9.234749 8.168160 34 H 5.155124 6.041666 5.872952 4.756771 3.573877 35 H 6.798195 8.069741 8.394608 7.545761 6.169695 36 H 2.924854 4.245392 5.261180 5.279980 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326871 9.130276 8.762107 7.500376 6.509248 42 H 11.934124 12.945652 12.796114 11.610052 10.478235 43 H 11.013408 12.183972 12.307550 11.286141 10.016443 44 H 7.009660 8.170432 8.489827 7.732955 6.498104 45 H 5.364782 6.456119 6.741654 6.029208 4.846715 46 H 6.425421 7.411091 7.280387 6.125310 4.893912 47 H 6.780602 7.934262 8.075952 7.110773 5.798517 48 H 7.825694 8.926539 8.915954 7.805382 6.523552 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533504 5.463552 6.245177 7.015534 7.070505 33 H 3.044802 3.539019 3.907046 3.884095 3.429567 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065967 36 H 7.287379 8.326587 9.605352 10.008496 9.167022 37 H 8.326580 9.166259 10.530223 11.147904 10.474812 38 H 10.060582 10.676149 12.062271 12.863723 12.365121 39 H 8.192047 8.270459 9.572221 10.686537 10.632273 40 H 5.930989 6.198401 7.549234 8.540929 8.353825 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034989 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347477 3.694255 4.800374 5.516675 5.290037 47 H 4.007627 4.731026 5.656759 5.990230 5.435543 48 H 2.667864 3.178204 3.938775 4.281112 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376459 0.000000 33 H 2.972030 4.165193 0.000000 34 H 4.434412 4.966300 4.925186 0.000000 35 H 2.796647 7.125230 4.720379 3.515219 0.000000 36 H 7.805750 8.861655 8.518144 5.285760 5.201911 37 H 9.093287 8.518423 9.254979 5.684146 6.805443 38 H 11.009700 9.277476 10.904807 7.065702 8.938838 39 H 9.467736 7.466253 9.520663 5.037341 8.088526 40 H 7.143619 6.519907 7.581252 2.783133 5.628328 41 H 3.371841 5.124930 4.127978 3.185735 4.516323 42 H 3.388286 7.773948 4.646107 6.937072 6.028471 43 H 2.134547 7.863778 3.942474 6.556776 4.534101 44 H 2.799664 5.165072 2.694384 3.631113 2.580061 45 H 4.099122 4.604426 3.798657 2.526056 3.094572 46 H 4.288520 7.319740 6.177160 2.624143 3.062930 47 H 4.442093 8.545834 6.759372 3.894069 2.514813 48 H 3.111747 7.776601 5.647117 3.725557 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709142 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959722 2.479204 0.000000 41 H 8.257329 8.866667 10.172196 7.450050 5.536447 42 H 11.070707 12.230989 13.937768 11.671749 9.566045 43 H 9.655803 11.097064 13.091916 11.581379 9.260965 44 H 5.955765 7.009119 8.973032 8.261370 6.070417 45 H 4.829062 5.474587 7.277565 6.600977 4.538272 46 H 5.804390 6.861046 8.438306 6.353449 4.009289 47 H 5.388508 6.968896 8.867553 7.527544 5.133052 48 H 6.710703 8.105471 9.918247 8.070898 5.680723 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966493 4.506683 0.000000 45 H 4.552397 7.169194 6.066693 1.778073 0.000000 46 H 3.522741 6.479689 6.126833 4.755436 4.377611 47 H 4.896007 6.910720 6.020193 4.915415 4.848547 48 H 3.518281 5.183666 4.622094 4.442299 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358998 0.0722496 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929294058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000067 0.000009 -0.000003 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 3.33D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000042 -0.000003005 -0.000001265 2 9 -0.000000991 -0.000001314 -0.000000246 3 9 0.000001029 0.000002889 0.000000906 4 8 0.000000426 0.000000847 0.000000218 5 7 -0.000002009 0.000000645 0.000000970 6 7 -0.000002130 0.000001444 0.000001073 7 7 -0.000002750 0.000002127 0.000001706 8 7 0.000000610 -0.000000837 -0.000000433 9 7 0.000001262 0.000001275 0.000000143 10 6 -0.000002671 0.000002303 0.000001667 11 6 -0.000002548 0.000001172 0.000001281 12 6 -0.000001384 -0.000000249 0.000000298 13 6 -0.000000088 0.000000014 0.000000009 14 6 0.000000559 -0.000001112 -0.000000605 15 6 0.000001868 -0.000000854 -0.000000865 16 6 0.000000422 -0.000001541 -0.000000744 17 6 0.000000203 -0.000002686 -0.000001164 18 6 0.000000462 -0.000001504 -0.000000769 19 6 0.000001271 0.000000686 0.000000095 20 6 0.000000622 -0.000000917 -0.000000556 21 6 0.000000205 -0.000001436 -0.000000724 22 6 0.000000349 -0.000000848 -0.000000458 23 6 0.000000891 0.000000235 -0.000000228 24 6 0.000001378 0.000000729 -0.000000157 25 6 0.000001153 0.000000180 -0.000000238 26 6 -0.000000049 0.000000399 0.000000196 27 6 0.000000529 0.000001471 0.000000448 28 6 0.000000527 0.000001856 0.000000608 29 6 0.000000075 0.000001184 0.000000473 30 6 -0.000000430 0.000000101 0.000000171 31 6 -0.000000481 -0.000000258 -0.000000005 32 1 -0.000002821 0.000002935 0.000001983 33 1 -0.000002627 0.000000831 0.000001002 34 1 0.000000491 0.000000556 0.000000113 35 1 0.000000116 -0.000001731 -0.000000767 36 1 0.000000022 -0.000003318 -0.000001380 37 1 -0.000000276 -0.000002273 -0.000000862 38 1 0.000000060 -0.000001288 -0.000000535 39 1 0.000001833 0.000001560 0.000000147 40 1 0.000001517 0.000000549 -0.000000193 41 1 0.000000864 0.000002025 0.000000592 42 1 0.000000126 0.000001507 0.000000592 43 1 -0.000000799 -0.000000459 0.000000043 44 1 -0.000001877 -0.000000888 0.000000127 45 1 -0.000001469 -0.000000568 0.000000174 46 1 0.000002261 -0.000000198 -0.000000718 47 1 0.000002275 -0.000001632 -0.000001313 48 1 0.000001952 -0.000000604 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 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 0.000000176 RMS 0.000000033 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= -4.09D-12 DEPred=-1.08D-10 R= 3.79D-02 Trust test= 3.79D-02 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.80254248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78967 0.21033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 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D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 -0.00000 0.00000 0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.933655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947470 6.664919 2 9 0 -2.011507 10.803138 2.889734 3 9 0 2.350437 9.529467 -0.057387 4 8 0 1.107024 8.410680 4.442218 5 7 0 1.134168 11.170699 5.057505 6 7 0 2.182716 10.901425 5.860913 7 7 0 2.701741 12.555605 4.412706 8 7 0 -0.483064 7.355950 6.490669 9 7 0 3.712691 4.224990 12.039364 10 6 0 3.095487 11.756034 5.439315 11 6 0 1.462215 12.152984 4.199063 12 6 0 -0.086750 10.392945 5.137922 13 6 0 -0.044994 9.172812 4.182698 14 6 0 -1.330245 8.307956 4.366115 15 6 0 -1.303576 7.079374 3.446960 16 6 0 -1.463251 7.860837 5.798745 17 6 0 -2.194705 7.255939 8.035820 18 6 0 -0.876002 7.013147 7.769669 19 6 0 2.938083 4.698285 11.320497 20 6 0 0.107474 6.424447 8.696818 21 6 0 -0.142991 6.372024 10.074298 22 6 0 0.779605 5.803830 10.938404 23 6 0 1.975769 5.285765 10.427670 24 6 0 2.242405 5.340235 9.055331 25 6 0 1.310175 5.907519 8.199279 26 6 0 0.061080 9.664470 2.744108 27 6 0 1.175293 9.353174 1.965817 28 6 0 1.265841 9.842495 0.671816 29 6 0 0.286642 10.641016 0.103425 30 6 0 -0.829849 10.957615 0.870883 31 6 0 -0.920229 10.467502 2.162850 32 1 0 4.075910 11.808808 5.890953 33 1 0 0.774563 12.537127 3.457953 34 1 0 0.973776 7.975262 5.303788 35 1 0 -2.195501 8.928245 4.118765 36 1 0 -2.751221 7.051431 8.938374 37 1 0 -1.057084 6.792584 10.479346 38 1 0 0.584401 5.766378 12.004039 39 1 0 3.171396 4.937474 8.667879 40 1 0 1.505814 5.947200 7.134014 41 1 0 1.965609 8.736368 2.373619 42 1 0 0.400007 11.002644 -0.911412 43 1 0 -1.629125 11.578426 0.483681 44 1 0 -0.935019 11.038170 4.903695 45 1 0 -0.171305 10.052919 6.171594 46 1 0 -0.415646 6.478941 3.655551 47 1 0 -2.191442 6.465191 3.611190 48 1 0 -1.283116 7.386010 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828283 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455296 3.837917 5.507728 2.827900 0.000000 6 N 5.987593 5.140922 6.077555 3.061636 1.348119 7 N 7.641814 5.254074 5.409497 4.441215 2.188838 8 N 2.555509 5.214017 7.458548 2.799462 4.384258 9 N 9.343828 12.639391 13.278727 9.056828 10.180276 10 C 7.260388 5.787034 5.977159 4.017409 2.082106 11 C 6.584060 3.950085 5.078302 3.766978 1.345147 12 C 4.072495 2.987858 5.803164 2.416294 1.449831 13 C 4.022186 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723269 3.831198 5.624518 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252870 9.556528 5.014859 5.939453 18 C 2.539534 6.282290 8.832020 4.117939 5.355545 19 C 8.188716 11.525860 12.375051 8.027788 9.185387 20 C 3.984517 7.575305 9.555529 4.800609 6.068411 21 C 4.696665 8.645466 10.901269 6.118740 7.058798 22 C 6.071687 9.877473 11.715600 7.007375 7.969566 23 C 6.755366 10.156784 11.317500 6.807749 8.011206 24 C 6.293535 9.271120 10.030103 5.656637 7.155775 25 C 4.977567 7.949335 9.075967 4.519136 6.132111 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650570 3.586589 28 C 7.575751 4.072224 1.343901 4.036242 4.584292 29 C 7.801855 3.615423 2.349607 4.946973 5.053887 30 C 6.868945 2.344342 3.607701 4.795079 4.629317 31 C 5.549085 1.353477 4.062833 3.679102 3.618572 32 H 8.065731 6.861147 6.599652 4.739239 3.123406 33 H 6.731968 3.330432 4.887435 4.255217 2.134246 34 H 4.165586 4.768276 5.749169 0.974499 3.208925 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156014 10.634439 6.078571 6.864821 37 H 4.417731 8.636995 11.407210 6.614265 7.305192 38 H 6.771102 10.732113 12.757653 8.027864 8.818348 39 H 7.120634 9.729103 9.893970 5.846452 7.485866 40 H 4.918530 7.346128 8.078506 3.670631 5.633378 41 H 6.582505 4.511692 2.585901 2.263259 3.717594 42 H 8.834313 4.505986 2.589167 5.989950 6.016245 43 H 7.291840 2.556634 4.508647 5.761175 5.359281 44 H 4.094787 2.295671 6.138626 3.359553 2.079124 45 H 3.531313 3.836636 6.740429 2.705885 2.048142 46 H 4.207395 4.672465 5.544622 2.582438 5.136146 47 H 3.481063 4.401211 6.593701 3.918598 5.940818 48 H 4.619234 3.528221 4.881588 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480332 6.441842 0.000000 9 N 9.224362 11.339624 7.628584 0.000000 10 C 1.319565 1.359512 5.768199 10.032857 0.000000 11 C 2.201651 1.320671 5.661017 11.374887 2.088868 12 C 2.435517 3.602599 3.348183 10.005465 3.474979 13 C 3.281342 4.363571 2.969785 10.016403 4.256142 14 C 4.615344 5.856758 2.477450 10.048909 5.712102 15 C 5.708719 6.853053 3.164474 10.350838 6.722528 16 C 4.747854 6.427217 1.301705 8.885667 6.006983 17 C 6.097672 8.073945 2.308075 7.753215 7.414771 18 C 5.302623 7.401911 1.381215 6.860045 6.610465 19 C 8.297987 10.464746 6.488041 1.157927 9.188303 20 C 5.691425 7.916750 2.466481 5.385890 6.925704 21 C 6.608857 8.853405 3.731777 4.830893 7.807584 22 C 7.330424 9.584665 4.877064 3.508254 8.428050 23 C 7.241114 9.463477 5.082471 2.596093 8.246323 24 C 6.413634 8.592236 4.250739 3.508556 7.413893 25 C 5.582865 7.776351 2.869322 4.832105 6.708940 26 C 3.968107 4.256287 4.434194 11.372071 4.565787 27 C 4.310888 4.309626 5.216641 11.585034 4.639619 28 C 5.374823 4.839115 6.565107 12.913736 5.453282 29 C 6.067254 5.297949 7.223641 13.977476 6.132258 30 C 5.829160 5.250735 6.683880 13.809340 6.075879 31 C 4.846879 4.747705 5.348167 12.568948 5.340554 32 H 2.099626 2.152036 6.400926 9.769809 1.080737 33 H 3.229959 2.150793 6.133807 12.303041 3.150014 34 H 3.214709 4.975885 1.978539 8.181331 4.337541 35 H 5.108552 6.101403 3.321216 10.943639 6.142865 36 H 6.974020 8.972870 3.350899 7.706300 8.280139 37 H 6.979169 9.173074 4.068958 5.637104 8.202536 38 H 8.164638 10.402166 5.836392 3.487595 9.234562 39 H 6.665227 8.738592 4.893296 3.488201 7.544677 40 H 5.159779 7.246156 2.520735 5.647900 6.256326 41 H 4.110453 4.391622 4.985143 10.808860 4.448988 42 H 7.003762 6.004657 8.298734 14.987764 6.940096 43 H 6.625940 5.928619 7.431464 14.701762 6.849219 44 H 3.264236 3.971108 4.035033 10.905888 4.128824 45 H 2.521488 4.196608 2.733614 9.136788 3.756163 46 H 5.583321 6.871480 2.968430 9.613104 6.584647 47 H 6.623797 7.853586 3.464593 10.531448 7.699784 48 H 6.029631 6.830788 4.169470 11.308883 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483360 17 C 7.216288 4.762572 4.810635 3.914175 4.677919 18 C 6.680899 4.355691 4.268616 3.669747 4.344309 19 C 10.414680 8.933253 8.936908 8.922544 9.254937 20 C 7.408189 5.334083 5.287158 4.936561 5.475492 21 C 8.397295 6.367007 6.524183 6.143350 6.765273 22 C 9.284204 7.446888 7.594048 7.342826 7.879619 23 C 9.285364 7.636669 7.628387 7.536964 7.918425 24 C 8.402713 6.804479 6.607828 6.599996 6.859477 25 C 7.418267 5.607348 5.350845 5.237085 5.548826 26 C 3.205118 2.506567 1.523982 2.531170 3.006494 27 C 3.592861 3.568771 2.536965 3.623760 3.675424 28 C 4.221185 4.698788 3.806975 4.768891 4.683819 29 C 4.521313 5.054416 4.348111 5.121330 5.137441 30 C 4.214172 4.367914 3.843129 4.414492 4.679887 31 C 3.558519 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181550 6.618732 7.568323 33 H 1.081515 2.856864 3.537732 4.810496 5.840021 34 H 4.348834 2.645264 1.931026 2.509667 3.071930 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138793 5.719139 5.868592 4.950109 5.679092 37 H 8.632654 6.514212 6.807171 6.304170 7.042546 38 H 10.123089 8.306571 8.554139 8.274259 8.860701 39 H 8.657667 7.268994 6.957018 7.080261 7.202160 40 H 6.864954 5.126918 4.638948 4.612772 4.771673 41 H 3.906267 3.820706 2.739666 3.875078 3.819065 42 H 5.344954 6.099435 5.431047 6.173120 6.106524 43 H 4.867295 5.044427 4.688195 5.085135 5.397079 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188990 46 H 6.001378 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319622 6.777512 27 C 4.886750 7.252601 6.585456 10.596484 7.417821 28 C 6.136800 8.537811 7.935504 11.943773 8.799178 29 C 6.574815 8.974336 8.560634 12.967995 9.573816 30 C 5.854490 8.179337 7.946962 12.750332 9.092494 31 C 4.506586 6.813971 6.585662 11.490560 7.752111 32 H 6.802741 8.040502 7.144884 9.018544 7.253462 33 H 5.688129 7.593705 7.199279 11.311404 8.078092 34 H 2.489413 4.245079 3.229227 7.127263 3.829903 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776281 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863998 6.984304 42 H 7.639953 10.041080 9.638747 13.993083 10.647232 43 H 6.488288 8.720010 8.631024 13.624695 9.850629 44 H 3.342991 5.069742 4.941467 9.816843 6.063086 45 H 2.571646 3.923338 3.505803 8.053050 4.429479 46 H 2.756881 4.791193 4.174119 8.553925 5.068629 47 H 2.695086 4.494735 4.395860 9.426951 5.581244 48 H 3.437677 5.711746 5.399179 10.229335 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086656 9.048548 7.955422 6.740460 27 C 8.739141 9.657211 9.422714 8.216059 7.123677 28 C 10.121050 11.043101 10.790944 9.565948 8.494039 29 C 10.854822 11.875948 11.752527 10.585835 9.433793 30 C 10.305448 11.423958 11.461830 10.391290 9.153609 31 C 8.942486 10.082144 10.175680 9.154094 7.887118 32 H 8.053454 8.508945 8.218424 7.430846 6.913962 33 H 9.089907 10.064515 10.129270 9.234742 8.168155 34 H 5.155124 6.041665 5.872951 4.756770 3.573876 35 H 6.798193 8.069740 8.394608 7.545761 6.169695 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130275 8.762106 7.500375 6.509247 42 H 11.934124 12.945652 12.796113 11.610051 10.478234 43 H 11.013407 12.183972 12.307549 11.286140 10.016442 44 H 7.009661 8.170432 8.489826 7.732953 6.498103 45 H 5.364782 6.456118 6.741652 6.029206 4.846713 46 H 6.425424 7.411096 7.280393 6.125317 4.893918 47 H 6.780604 7.934266 8.075958 7.110780 5.798523 48 H 7.825695 8.926542 8.915958 7.805387 6.523556 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463553 6.245180 7.015538 7.070509 33 H 3.044798 3.539013 3.907040 3.884091 3.429567 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287382 8.326589 9.605353 10.008499 9.167026 37 H 8.326579 9.166259 10.530222 11.147903 10.474811 38 H 10.060582 10.676149 12.062270 12.863722 12.365120 39 H 8.192046 8.270458 9.572220 10.686536 10.632272 40 H 5.930989 6.198400 7.549233 8.540929 8.353825 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034987 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347475 3.694253 4.800372 5.516672 5.290034 47 H 4.007626 4.731026 5.656758 5.990227 5.435540 48 H 2.667862 3.178203 3.938773 4.281109 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966294 4.925181 0.000000 35 H 2.796647 7.125229 4.720379 3.515220 0.000000 36 H 7.805755 8.861666 8.518159 5.285762 5.201912 37 H 9.093287 8.518420 9.254980 5.684146 6.805441 38 H 11.009700 9.277468 10.904805 7.065701 8.938837 39 H 9.467735 7.466237 9.520654 5.037340 8.088527 40 H 7.143619 6.519896 7.581246 2.783132 5.628329 41 H 3.371841 5.124929 4.127971 3.185735 4.516324 42 H 3.388286 7.773952 4.646105 6.937072 6.028472 43 H 2.134547 7.863783 3.942476 6.556776 4.534101 44 H 2.799663 5.165072 2.694385 3.631112 2.580061 45 H 4.099122 4.604426 3.798658 2.526055 3.094570 46 H 4.288518 7.319739 6.177157 2.624148 3.062930 47 H 4.442091 8.545833 6.759370 3.894073 2.514813 48 H 3.111744 7.776601 5.647113 3.725561 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304711 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866666 10.172196 7.450049 5.536446 42 H 11.070709 12.230988 13.937767 11.671748 9.566044 43 H 9.655807 11.097064 13.091915 11.581379 9.260965 44 H 5.955780 7.009121 8.973032 8.261368 6.070417 45 H 4.829075 5.474588 7.277564 6.600974 4.538271 46 H 5.804384 6.861048 8.438310 6.353457 4.009297 47 H 5.388499 6.968896 8.867556 7.527552 5.133060 48 H 6.710698 8.105471 9.918250 8.070905 5.680728 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552397 7.169194 6.066693 1.778074 0.000000 46 H 3.522741 6.479686 6.126829 4.755437 4.377612 47 H 4.896008 6.910717 6.020190 4.915415 4.848548 48 H 3.518283 5.183663 4.622089 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928579493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000010 -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 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3071 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000075 -0.000002908 -0.000001229 2 9 -0.000000977 -0.000001331 -0.000000271 3 9 0.000001050 0.000002897 0.000000897 4 8 0.000000453 0.000000850 0.000000233 5 7 -0.000001966 0.000000762 0.000000835 6 7 -0.000002057 0.000001381 0.000001135 7 7 -0.000002931 0.000002182 0.000001725 8 7 0.000000587 -0.000000973 -0.000000576 9 7 0.000001313 0.000001219 0.000000172 10 6 -0.000002622 0.000002242 0.000001695 11 6 -0.000002557 0.000001203 0.000001217 12 6 -0.000001437 -0.000000281 0.000000280 13 6 -0.000000115 0.000000010 0.000000012 14 6 0.000000523 -0.000001121 -0.000000615 15 6 0.000001847 -0.000000859 -0.000000872 16 6 0.000000428 -0.000001536 -0.000000758 17 6 0.000000159 -0.000002603 -0.000001128 18 6 0.000000451 -0.000001512 -0.000000752 19 6 0.000000972 0.000000877 -0.000000142 20 6 0.000000624 -0.000000929 -0.000000578 21 6 0.000000206 -0.000001438 -0.000000602 22 6 0.000000473 -0.000000951 -0.000000494 23 6 0.000001020 0.000000169 -0.000000154 24 6 0.000001376 0.000000712 0.000000050 25 6 0.000001224 0.000000151 -0.000000277 26 6 -0.000000024 0.000000399 0.000000163 27 6 0.000000493 0.000001483 0.000000475 28 6 0.000000525 0.000001845 0.000000640 29 6 0.000000076 0.000001188 0.000000454 30 6 -0.000000434 0.000000101 0.000000166 31 6 -0.000000471 -0.000000269 0.000000054 32 1 -0.000002808 0.000002947 0.000002012 33 1 -0.000002584 0.000000814 0.000001065 34 1 0.000000496 0.000000550 0.000000083 35 1 0.000000122 -0.000001749 -0.000000759 36 1 0.000000034 -0.000003282 -0.000001359 37 1 -0.000000287 -0.000002267 -0.000000864 38 1 0.000000036 -0.000001286 -0.000000565 39 1 0.000001817 0.000001581 0.000000125 40 1 0.000001531 0.000000580 -0.000000202 41 1 0.000000863 0.000002030 0.000000595 42 1 0.000000123 0.000001508 0.000000587 43 1 -0.000000814 -0.000000460 0.000000036 44 1 -0.000001846 -0.000000903 0.000000151 45 1 -0.000001480 -0.000000576 0.000000180 46 1 0.000002269 -0.000000200 -0.000000720 47 1 0.000002295 -0.000001630 -0.000001318 48 1 0.000001949 -0.000000618 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 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 0.000000200 RMS 0.000000030 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -6.82D-12 DEPred=-4.93D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.29146856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59816 0.40184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 -0.00000 0.00000 0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15803 0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 -0.00000 0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 -0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 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-0.00124 D116 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.047742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947476 6.664921 2 9 0 -2.011507 10.803137 2.889734 3 9 0 2.350437 9.529468 -0.057387 4 8 0 1.107024 8.410680 4.442218 5 7 0 1.134167 11.170699 5.057506 6 7 0 2.182715 10.901424 5.860913 7 7 0 2.701738 12.555607 4.412709 8 7 0 -0.483065 7.355946 6.490667 9 7 0 3.712691 4.224990 12.039363 10 6 0 3.095484 11.756035 5.439316 11 6 0 1.462213 12.152985 4.199065 12 6 0 -0.086751 10.392944 5.137922 13 6 0 -0.044994 9.172810 4.182697 14 6 0 -1.330245 8.307954 4.366114 15 6 0 -1.303574 7.079372 3.446959 16 6 0 -1.463251 7.860836 5.798744 17 6 0 -2.194703 7.255946 8.035821 18 6 0 -0.876002 7.013148 7.769669 19 6 0 2.938083 4.698284 11.320496 20 6 0 0.107474 6.424447 8.696818 21 6 0 -0.142989 6.372027 10.074298 22 6 0 0.779606 5.803832 10.938404 23 6 0 1.975769 5.285764 10.427669 24 6 0 2.242403 5.340231 9.055330 25 6 0 1.310173 5.907515 8.199277 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175294 9.353175 1.965817 28 6 0 1.265842 9.842496 0.671816 29 6 0 0.286643 10.641017 0.103426 30 6 0 -0.829848 10.957616 0.870883 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075908 11.808809 5.890955 33 1 0 0.774560 12.537129 3.457956 34 1 0 0.973775 7.975260 5.303787 35 1 0 -2.195501 8.928242 4.118763 36 1 0 -2.751218 7.051442 8.938377 37 1 0 -1.057081 6.792590 10.479346 38 1 0 0.584404 5.766384 12.004039 39 1 0 3.171392 4.937468 8.667878 40 1 0 1.505811 5.947194 7.134013 41 1 0 1.965609 8.736368 2.373618 42 1 0 0.400008 11.002646 -0.911411 43 1 0 -1.629124 11.578427 0.483682 44 1 0 -0.935020 11.038168 4.903695 45 1 0 -0.171306 10.052917 6.171594 46 1 0 -0.415643 6.478939 3.655552 47 1 0 -2.191439 6.465188 3.611189 48 1 0 -1.283113 7.386007 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828279 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660527 4.226026 4.800438 0.000000 5 N 5.455289 3.837916 5.507729 2.827900 0.000000 6 N 5.987586 5.140921 6.077555 3.061636 1.348119 7 N 7.641807 5.254074 5.409500 4.441217 2.188838 8 N 2.555509 5.214018 7.458548 2.799463 4.384259 9 N 9.343828 12.639390 13.278726 9.056827 10.180275 10 C 7.260381 5.787033 5.977160 4.017410 2.082106 11 C 6.584052 3.950085 5.078304 3.766979 1.345147 12 C 4.072488 2.987858 5.803164 2.416294 1.449831 13 C 4.022184 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723273 3.831200 5.624519 2.928123 5.027464 16 C 1.734123 4.173734 7.184902 2.957838 4.272143 17 C 1.716959 6.252867 9.556528 5.014858 5.939447 18 C 2.539534 6.282289 8.832020 4.117938 5.355542 19 C 8.188716 11.525859 12.375051 8.027788 9.185386 20 C 3.984517 7.575304 9.555529 4.800609 6.068410 21 C 4.696665 8.645464 10.901268 6.118739 7.058794 22 C 6.071687 9.877472 11.715600 7.007374 7.969563 23 C 6.755367 10.156783 11.317500 6.807749 8.011205 24 C 6.293535 9.271120 10.030104 5.656638 7.155777 25 C 4.977567 7.949335 9.075968 4.519137 6.132113 26 C 5.240824 2.369259 3.620463 2.355752 2.961765 27 C 6.417437 3.621010 2.346358 2.650570 3.586590 28 C 7.575749 4.072224 1.343901 4.036242 4.584292 29 C 7.801853 3.615423 2.349607 4.946973 5.053886 30 C 6.868943 2.344342 3.607701 4.795079 4.629316 31 C 5.549082 1.353477 4.062833 3.679102 3.618572 32 H 8.065725 6.861146 6.599653 4.739240 3.123406 33 H 6.731961 3.330432 4.887438 4.255218 2.134246 34 H 4.165585 4.768276 5.749169 0.974499 3.208926 35 H 2.834424 2.249354 6.202197 3.358447 4.122685 36 H 2.452826 7.156010 10.634438 6.078570 6.864813 37 H 4.417731 8.636992 11.407209 6.614264 7.305187 38 H 6.771102 10.732111 12.757651 8.027863 8.818344 39 H 7.120635 9.729104 9.893972 5.846454 7.485870 40 H 4.918531 7.346129 8.078509 3.670634 5.633383 41 H 6.582504 4.511691 2.585901 2.263259 3.717595 42 H 8.834312 4.505986 2.589167 5.989950 6.016245 43 H 7.291837 2.556634 4.508647 5.761175 5.359280 44 H 4.094779 2.295671 6.138627 3.359553 2.079124 45 H 3.531305 3.836636 6.740429 2.705885 2.048142 46 H 4.207399 4.672466 5.544623 2.582437 5.136145 47 H 3.481070 4.401213 6.593702 3.918598 5.940818 48 H 4.619237 3.528224 4.881588 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480333 6.441844 0.000000 9 N 9.224361 11.339623 7.628583 0.000000 10 C 1.319565 1.359512 5.768200 10.032856 0.000000 11 C 2.201651 1.320671 5.661018 11.374886 2.088868 12 C 2.435517 3.602599 3.348184 10.005464 3.474979 13 C 3.281342 4.363572 2.969786 10.016403 4.256142 14 C 4.615344 5.856758 2.477450 10.048908 5.712102 15 C 5.708719 6.853054 3.164472 10.350836 6.722528 16 C 4.747853 6.427216 1.301705 8.885667 6.006982 17 C 6.097666 8.073939 2.308075 7.753215 7.414764 18 C 5.302621 7.401909 1.381215 6.860045 6.610463 19 C 8.297986 10.464746 6.488041 1.157927 9.188302 20 C 5.691424 7.916749 2.466481 5.385890 6.925703 21 C 6.608853 8.853401 3.731777 4.830892 7.807580 22 C 7.330420 9.584662 4.877064 3.508253 8.428047 23 C 7.241114 9.463477 5.082470 2.596093 8.246323 24 C 6.413637 8.592239 4.250739 3.508555 7.413896 25 C 5.582867 7.776354 2.869321 4.832105 6.708943 26 C 3.968107 4.256288 4.434195 11.372070 4.565787 27 C 4.310888 4.309628 5.216641 11.585033 4.639620 28 C 5.374823 4.839117 6.565107 12.913736 5.453282 29 C 6.067254 5.297949 7.223641 13.977475 6.132258 30 C 5.829159 5.250734 6.683880 13.809339 6.075878 31 C 4.846878 4.747705 5.348168 12.568947 5.340553 32 H 2.099626 2.152036 6.400928 9.769809 1.080737 33 H 3.229959 2.150793 6.133809 12.303041 3.150014 34 H 3.214710 4.975887 1.978539 8.181331 4.337543 35 H 5.108552 6.101404 3.321217 10.943638 6.142866 36 H 6.974012 8.972861 3.350899 7.706300 8.280130 37 H 6.979163 9.173068 4.068959 5.637104 8.202529 38 H 8.164633 10.402161 5.836392 3.487595 9.234556 39 H 6.665231 8.738597 4.893296 3.488200 7.544683 40 H 5.159785 7.246162 2.520735 5.647899 6.256332 41 H 4.110454 4.391625 4.985144 10.808860 4.448990 42 H 7.003762 6.004658 8.298735 14.987763 6.940096 43 H 6.625939 5.928618 7.431465 14.701762 6.849218 44 H 3.264236 3.971108 4.035034 10.905887 4.128824 45 H 2.521488 4.196608 2.733615 9.136787 3.756163 46 H 5.583320 6.871481 2.968428 9.613101 6.584647 47 H 6.623796 7.853587 3.464590 10.531446 7.699784 48 H 6.029630 6.830790 4.169468 11.308881 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956858 2.518797 1.506663 2.483360 17 C 7.216282 4.762566 4.810633 3.914175 4.677921 18 C 6.680897 4.355689 4.268616 3.669747 4.344309 19 C 10.414679 8.933252 8.936907 8.922543 9.254935 20 C 7.408188 5.334082 5.287158 4.936561 5.475491 21 C 8.397292 6.367004 6.524182 6.143350 6.765272 22 C 9.284200 7.446886 7.594047 7.342826 7.879618 23 C 9.285364 7.636668 7.628387 7.536963 7.918423 24 C 8.402716 6.804480 6.607829 6.599996 6.859474 25 C 7.418269 5.607349 5.350846 5.237085 5.548824 26 C 3.205119 2.506567 1.523982 2.531170 3.006494 27 C 3.592863 3.568772 2.536965 3.623760 3.675424 28 C 4.221186 4.698788 3.806975 4.768891 4.683820 29 C 4.521314 5.054416 4.348111 5.121330 5.137443 30 C 4.214172 4.367914 3.843129 4.414492 4.679889 31 C 3.558519 3.090518 2.553830 3.112256 3.643531 32 H 3.132467 4.460881 5.181551 6.618732 7.568323 33 H 1.081515 2.856864 3.537733 4.810497 5.840023 34 H 4.348836 2.645264 1.931026 2.509666 3.071928 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138785 5.719133 5.868590 4.950109 5.679096 37 H 8.632648 6.514207 6.807170 6.304170 7.042547 38 H 10.123085 8.306568 8.554138 8.274259 8.860700 39 H 8.657672 7.268996 6.957019 7.080260 7.202157 40 H 6.864959 5.126921 4.638950 4.612772 4.771670 41 H 3.906269 3.820707 2.739666 3.875078 3.819064 42 H 5.344954 6.099435 5.431047 6.173120 6.106526 43 H 4.867295 5.044427 4.688195 5.085135 5.397082 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091442 2.178589 2.765464 4.188989 46 H 6.001379 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861021 6.236327 5.758810 10.319622 6.777511 27 C 4.886750 7.252600 6.585456 10.596484 7.417821 28 C 6.136800 8.537810 7.935504 11.943773 8.799178 29 C 6.574815 8.974335 8.560634 12.967995 9.573816 30 C 5.854490 8.179335 7.946961 12.750331 9.092494 31 C 4.506585 6.813969 6.585662 11.490559 7.752110 32 H 6.802740 8.040496 7.144882 9.018544 7.253461 33 H 5.688128 7.593699 7.199277 11.311404 8.078091 34 H 2.489412 4.245078 3.229227 7.127262 3.829903 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734903 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776281 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863998 6.984304 42 H 7.639954 10.041079 9.638747 13.993083 10.647232 43 H 6.488288 8.720008 8.631024 13.624694 9.850629 44 H 3.342989 5.069736 4.941464 9.816842 6.063085 45 H 2.571645 3.923331 3.505800 8.053048 4.429477 46 H 2.756881 4.791196 4.174118 8.553922 5.068627 47 H 2.695086 4.494739 4.395860 9.426949 5.581244 48 H 3.437677 5.711749 5.399179 10.229333 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038253 9.086654 9.048548 7.955422 6.740461 27 C 8.739140 9.657211 9.422714 8.216060 7.123679 28 C 10.121049 11.043100 10.790944 9.565949 8.494040 29 C 10.854821 11.875947 11.752527 10.585836 9.433794 30 C 10.305447 11.423957 11.461830 10.391290 9.153610 31 C 8.942485 10.082143 10.175680 9.154094 7.887119 32 H 8.053449 8.508942 8.218423 7.430849 6.913965 33 H 9.089904 10.064512 10.129269 9.234744 8.168157 34 H 5.155123 6.041664 5.872951 4.756771 3.573877 35 H 6.798193 8.069740 8.394608 7.545761 6.169695 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130275 8.762106 7.500376 6.509248 42 H 11.934123 12.945651 12.796113 11.610052 10.478235 43 H 11.013406 12.183970 12.307548 11.286141 10.016443 44 H 7.009658 8.170429 8.489825 7.732954 6.498104 45 H 5.364778 6.456116 6.741651 6.029207 4.846714 46 H 6.425424 7.411094 7.280391 6.125314 4.893916 47 H 6.780605 7.934266 8.075956 7.110777 5.798520 48 H 7.825695 8.926541 8.915957 7.805385 6.523554 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463554 6.245180 7.015537 7.070509 33 H 3.044800 3.539016 3.907043 3.884093 3.429568 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742966 4.022188 4.969728 5.021710 4.065967 36 H 7.287380 8.326588 9.605352 10.008497 9.167023 37 H 8.326577 9.166257 10.530221 11.147902 10.474809 38 H 10.060580 10.676148 12.062269 12.863721 12.365119 39 H 8.192048 8.270459 9.572222 10.686538 10.632273 40 H 5.930991 6.198403 7.549235 8.540931 8.353827 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034987 45 H 3.457247 4.471189 5.688341 6.113775 5.417535 46 H 3.347476 3.694254 4.800374 5.516675 5.290037 47 H 4.007627 4.731026 5.656759 5.990229 5.435542 48 H 2.667863 3.178203 3.938774 4.281111 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972031 4.165193 0.000000 34 H 4.434412 4.966296 4.925183 0.000000 35 H 2.796647 7.125229 4.720380 3.515220 0.000000 36 H 7.805752 8.861658 8.518151 5.285761 5.201912 37 H 9.093285 8.518413 9.254974 5.684144 6.805441 38 H 11.009698 9.277462 10.904801 7.065700 8.938837 39 H 9.467737 7.466243 9.520658 5.037341 8.088527 40 H 7.143621 6.519902 7.581251 2.783135 5.628329 41 H 3.371841 5.124931 4.127974 3.185735 4.516324 42 H 3.388286 7.773952 4.646106 6.937072 6.028472 43 H 2.134547 7.863782 3.942476 6.556776 4.534101 44 H 2.799663 5.165072 2.694385 3.631113 2.580061 45 H 4.099121 4.604426 3.798658 2.526056 3.094571 46 H 4.288520 7.319739 6.177158 2.624145 3.062930 47 H 4.442092 8.545833 6.759371 3.894071 2.514813 48 H 3.111746 7.776601 5.647116 3.725559 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304711 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866665 10.172194 7.450051 5.536448 42 H 11.070708 12.230987 13.937765 11.671750 9.566046 43 H 9.655805 11.097062 13.091913 11.581380 9.260967 44 H 5.955772 7.009116 8.973028 8.261370 6.070419 45 H 4.829067 5.474583 7.277560 6.600976 4.538274 46 H 5.804387 6.861048 8.438309 6.353453 4.009293 47 H 5.388504 6.968898 8.867557 7.527548 5.133055 48 H 6.710701 8.105472 9.918249 8.070902 5.680725 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552397 7.169194 6.066693 1.778073 0.000000 46 H 3.522741 6.479688 6.126832 4.755437 4.377611 47 H 4.896008 6.910719 6.020192 4.915415 4.848547 48 H 3.518281 5.183666 4.622092 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722497 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929748578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2434 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000099 -0.000003019 -0.000001262 2 9 -0.000000979 -0.000001314 -0.000000262 3 9 0.000001036 0.000002889 0.000000900 4 8 0.000000422 0.000000841 0.000000234 5 7 -0.000002002 0.000000784 0.000000855 6 7 -0.000002048 0.000001402 0.000001198 7 7 -0.000002928 0.000002104 0.000001677 8 7 0.000000626 -0.000000802 -0.000000574 9 7 0.000001296 0.000001210 0.000000171 10 6 -0.000002636 0.000002262 0.000001674 11 6 -0.000002511 0.000001232 0.000001197 12 6 -0.000001449 -0.000000306 0.000000302 13 6 -0.000000099 0.000000008 0.000000013 14 6 0.000000558 -0.000001105 -0.000000581 15 6 0.000001865 -0.000000870 -0.000000877 16 6 0.000000398 -0.000001505 -0.000000771 17 6 0.000000117 -0.000002667 -0.000001149 18 6 0.000000422 -0.000001512 -0.000000704 19 6 0.000000962 0.000000908 -0.000000173 20 6 0.000000627 -0.000000914 -0.000000569 21 6 0.000000192 -0.000001472 -0.000000585 22 6 0.000000532 -0.000000982 -0.000000532 23 6 0.000001023 0.000000159 -0.000000126 24 6 0.000001371 0.000000732 0.000000106 25 6 0.000001269 0.000000164 -0.000000272 26 6 -0.000000017 0.000000404 0.000000180 27 6 0.000000508 0.000001485 0.000000461 28 6 0.000000526 0.000001847 0.000000630 29 6 0.000000077 0.000001178 0.000000459 30 6 -0.000000438 0.000000100 0.000000159 31 6 -0.000000478 -0.000000269 0.000000039 32 1 -0.000002812 0.000002935 0.000002001 33 1 -0.000002577 0.000000799 0.000001068 34 1 0.000000508 0.000000565 0.000000093 35 1 0.000000120 -0.000001743 -0.000000756 36 1 0.000000028 -0.000003321 -0.000001375 37 1 -0.000000304 -0.000002282 -0.000000872 38 1 0.000000020 -0.000001299 -0.000000577 39 1 0.000001814 0.000001602 0.000000123 40 1 0.000001527 0.000000591 -0.000000217 41 1 0.000000863 0.000002033 0.000000593 42 1 0.000000121 0.000001503 0.000000586 43 1 -0.000000811 -0.000000460 0.000000036 44 1 -0.000001849 -0.000000896 0.000000139 45 1 -0.000001472 -0.000000563 0.000000177 46 1 0.000002253 -0.000000195 -0.000000724 47 1 0.000002281 -0.000001632 -0.000001316 48 1 0.000001949 -0.000000612 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 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 0.000000262 RMS 0.000000055 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= -5.23D-11 DEPred=-2.05D-12 R= 2.55D+01 Trust test= 2.55D+01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.05775157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65981 0.34019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.355142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947472 6.664921 2 9 0 -2.011507 10.803137 2.889733 3 9 0 2.350436 9.529463 -0.057387 4 8 0 1.107024 8.410682 4.442219 5 7 0 1.134169 11.170701 5.057503 6 7 0 2.182717 10.901428 5.860912 7 7 0 2.701742 12.555607 4.412704 8 7 0 -0.483064 7.355952 6.490671 9 7 0 3.712688 4.224982 12.039362 10 6 0 3.095487 11.756037 5.439313 11 6 0 1.462216 12.152986 4.199061 12 6 0 -0.086750 10.392948 5.137921 13 6 0 -0.044994 9.172813 4.182698 14 6 0 -1.330245 8.307958 4.366117 15 6 0 -1.303577 7.079376 3.446962 16 6 0 -1.463251 7.860840 5.798747 17 6 0 -2.194705 7.255942 8.035822 18 6 0 -0.876001 7.013149 7.769671 19 6 0 2.938081 4.698279 11.320496 20 6 0 0.107475 6.424448 8.696820 21 6 0 -0.142994 6.372016 10.074298 22 6 0 0.779601 5.803819 10.938403 23 6 0 1.975768 5.285762 10.427670 24 6 0 2.242408 5.340241 9.055333 25 6 0 1.310179 5.907527 8.199280 26 6 0 0.061080 9.664470 2.744107 27 6 0 1.175293 9.353174 1.965817 28 6 0 1.265841 9.842492 0.671815 29 6 0 0.286641 10.641011 0.103423 30 6 0 -0.829850 10.957611 0.870881 31 6 0 -0.920229 10.467501 2.162848 32 1 0 4.075911 11.808811 5.890952 33 1 0 0.774565 12.537128 3.457950 34 1 0 0.973776 7.975265 5.303790 35 1 0 -2.195501 8.928247 4.118767 36 1 0 -2.751220 7.051434 8.938376 37 1 0 -1.057090 6.792569 10.479346 38 1 0 0.584394 5.766360 12.004037 39 1 0 3.171401 4.937487 8.667881 40 1 0 1.505821 5.947216 7.134017 41 1 0 1.965609 8.736368 2.373619 42 1 0 0.400005 11.002638 -0.911415 43 1 0 -1.629126 11.578421 0.483678 44 1 0 -0.935017 11.038173 4.903693 45 1 0 -0.171305 10.052923 6.171593 46 1 0 -0.415647 6.478942 3.655554 47 1 0 -2.191443 6.465193 3.611193 48 1 0 -1.283117 7.386011 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828283 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660528 4.226026 4.800438 0.000000 5 N 5.455297 3.837918 5.507728 2.827900 0.000000 6 N 5.987593 5.140922 6.077556 3.061637 1.348119 7 N 7.641815 5.254075 5.409499 4.441216 2.188838 8 N 2.555509 5.214017 7.458548 2.799462 4.384259 9 N 9.343828 12.639393 13.278727 9.056829 10.180282 10 C 7.260388 5.787035 5.977161 4.017410 2.082106 11 C 6.584061 3.950087 5.078303 3.766978 1.345147 12 C 4.072496 2.987858 5.803164 2.416294 1.449831 13 C 4.022186 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978212 5.882761 2.440620 3.840137 15 C 3.723268 3.831197 5.624518 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252871 9.556528 5.014860 5.939455 18 C 2.539534 6.282291 8.832020 4.117939 5.355547 19 C 8.188716 11.525862 12.375051 8.027789 9.185392 20 C 3.984517 7.575306 9.555529 4.800609 6.068414 21 C 4.696665 8.645470 10.901271 6.118743 7.058807 22 C 6.071687 9.877478 11.715603 7.007378 7.969575 23 C 6.755367 10.156786 11.317500 6.807750 8.011211 24 C 6.293535 9.271119 10.030100 5.656635 7.155774 25 C 4.977567 7.949333 9.075964 4.519133 6.132108 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417439 3.621010 2.346358 2.650570 3.586589 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801855 3.615423 2.349607 4.946973 5.053888 30 C 6.868945 2.344342 3.607701 4.795079 4.629318 31 C 5.549085 1.353477 4.062833 3.679102 3.618573 32 H 8.065732 6.861148 6.599654 4.739240 3.123406 33 H 6.731970 3.330434 4.887435 4.255217 2.134246 34 H 4.165586 4.768276 5.749169 0.974499 3.208925 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156015 10.634439 6.078572 6.864823 37 H 4.417731 8.637002 11.407215 6.614271 7.305206 38 H 6.771102 10.732119 12.757657 8.027869 8.818361 39 H 7.120635 9.729100 9.893965 5.846448 7.485861 40 H 4.918531 7.346123 8.078500 3.670624 5.633368 41 H 6.582505 4.511692 2.585901 2.263260 3.717593 42 H 8.834313 4.505986 2.589167 5.989950 6.016246 43 H 7.291840 2.556634 4.508647 5.761175 5.359283 44 H 4.094789 2.295671 6.138626 3.359553 2.079124 45 H 3.531314 3.836636 6.740429 2.705885 2.048142 46 H 4.207395 4.672464 5.544621 2.582438 5.136146 47 H 3.481062 4.401210 6.593701 3.918598 5.940818 48 H 4.619233 3.528219 4.881588 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480332 6.441843 0.000000 9 N 9.224369 11.339631 7.628584 0.000000 10 C 1.319565 1.359512 5.768200 10.032865 0.000000 11 C 2.201651 1.320671 5.661018 11.374893 2.088868 12 C 2.435517 3.602599 3.348184 10.005470 3.474979 13 C 3.281342 4.363571 2.969785 10.016405 4.256142 14 C 4.615344 5.856758 2.477450 10.048909 5.712102 15 C 5.708719 6.853054 3.164474 10.350837 6.722528 16 C 4.747854 6.427217 1.301705 8.885667 6.006983 17 C 6.097673 8.073947 2.308075 7.753215 7.414772 18 C 5.302625 7.401913 1.381215 6.860045 6.610467 19 C 8.297993 10.464752 6.488041 1.157927 9.188310 20 C 5.691428 7.916753 2.466481 5.385890 6.925707 21 C 6.608867 8.853416 3.731778 4.830892 7.807595 22 C 7.330434 9.584676 4.877065 3.508253 8.428062 23 C 7.241120 9.463483 5.082471 2.596092 8.246329 24 C 6.413632 8.592234 4.250739 3.508555 7.413891 25 C 5.582861 7.776347 2.869321 4.832105 6.708935 26 C 3.968108 4.256288 4.434194 11.372072 4.565788 27 C 4.310888 4.309627 5.216641 11.585035 4.639620 28 C 5.374824 4.839117 6.565107 12.913737 5.453284 29 C 6.067256 5.297952 7.223641 13.977477 6.132261 30 C 5.829161 5.250737 6.683880 13.809342 6.075881 31 C 4.846879 4.747706 5.348167 12.568950 5.340555 32 H 2.099626 2.152036 6.400927 9.769818 1.080737 33 H 3.229959 2.150793 6.133808 12.303047 3.150014 34 H 3.214709 4.975885 1.978539 8.181332 4.337541 35 H 5.108551 6.101403 3.321216 10.943639 6.142865 36 H 6.974022 8.972872 3.350899 7.706300 8.280140 37 H 6.979183 9.173089 4.068960 5.637104 8.202551 38 H 8.164652 10.402181 5.836393 3.487595 9.234578 39 H 6.665220 8.738585 4.893295 3.488200 7.544670 40 H 5.159767 7.246144 2.520733 5.647899 6.256314 41 H 4.110453 4.391622 4.985144 10.808861 4.448989 42 H 7.003764 6.004661 8.298734 14.987765 6.940099 43 H 6.625942 5.928622 7.431464 14.701765 6.849222 44 H 3.264236 3.971108 4.035035 10.905894 4.128824 45 H 2.521488 4.196608 2.733616 9.136794 3.756163 46 H 5.583321 6.871480 2.968430 9.613102 6.584648 47 H 6.623797 7.853586 3.464592 10.531445 7.699785 48 H 6.029631 6.830789 4.169470 11.308882 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216290 4.762574 4.810636 3.914175 4.677918 18 C 6.680901 4.355693 4.268617 3.669747 4.344308 19 C 10.414685 8.933257 8.936910 8.922544 9.254935 20 C 7.408192 5.334086 5.287159 4.936561 5.475491 21 C 8.397305 6.367015 6.524187 6.143352 6.765271 22 C 9.284214 7.446896 7.594052 7.342827 7.879617 23 C 9.285369 7.636673 7.628389 7.536964 7.918424 24 C 8.402712 6.804479 6.607827 6.599995 6.859477 25 C 7.418263 5.607346 5.350843 5.237084 5.548827 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592861 3.568771 2.536965 3.623760 3.675424 28 C 4.221186 4.698788 3.806975 4.768891 4.683819 29 C 4.521315 5.054416 4.348111 5.121329 5.137440 30 C 4.214175 4.367914 3.843129 4.414491 4.679885 31 C 3.558520 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537732 4.810496 5.840021 34 H 4.348834 2.645264 1.931026 2.509667 3.071931 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138796 5.719142 5.868593 4.950109 5.679091 37 H 8.632668 6.514223 6.807178 6.304172 7.042544 38 H 10.123103 8.306582 8.554145 8.274261 8.860699 39 H 8.657661 7.268990 6.957015 7.080259 7.202160 40 H 6.864944 5.126911 4.638942 4.612770 4.771674 41 H 3.906266 3.820706 2.739667 3.875079 3.819066 42 H 5.344956 6.099436 5.431047 6.173119 6.106523 43 H 4.867298 5.044427 4.688195 5.085134 5.397077 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001378 4.198217 2.769875 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455003 2.421152 25 C 4.155707 3.758876 2.487237 3.722141 1.400446 26 C 3.861021 6.236330 5.758811 10.319623 6.777513 27 C 4.886750 7.252601 6.585457 10.596485 7.417821 28 C 6.136800 8.537811 7.935504 11.943774 8.799178 29 C 6.574814 8.974336 8.560635 12.967996 9.573817 30 C 5.854490 8.179338 7.946962 12.750333 9.092495 31 C 4.506585 6.813972 6.585663 11.490561 7.752112 32 H 6.802741 8.040504 7.144886 9.018551 7.253465 33 H 5.688129 7.593707 7.199281 11.311409 8.078095 34 H 2.489412 4.245079 3.229228 7.127263 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818109 2.734902 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673579 3.405810 40 H 3.776280 4.027394 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863999 6.984304 42 H 7.639953 10.041080 9.638747 13.993084 10.647233 43 H 6.488288 8.720010 8.631025 13.624697 9.850630 44 H 3.342992 5.069745 4.941470 9.816848 6.063090 45 H 2.571647 3.923340 3.505806 8.053055 4.429483 46 H 2.756881 4.791192 4.174118 8.553923 5.068628 47 H 2.695085 4.494734 4.395859 9.426948 5.581243 48 H 3.437676 5.711746 5.399179 10.229333 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038258 9.086659 9.048550 7.955420 6.740458 27 C 8.739145 9.657215 9.422715 8.216057 7.123675 28 C 10.121053 11.043104 10.790945 9.565946 8.494036 29 C 10.854826 11.875952 11.752528 10.585833 9.433790 30 C 10.305452 11.423962 11.461832 10.391288 9.153607 31 C 8.942490 10.082148 10.175682 9.154092 7.887116 32 H 8.053464 8.508957 8.218429 7.430843 6.913957 33 H 9.089916 10.064524 10.129274 9.234740 8.168152 34 H 5.155127 6.041668 5.872952 4.756769 3.573873 35 H 6.798195 8.069741 8.394608 7.545761 6.169694 36 H 2.924854 4.245391 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130278 8.762107 7.500373 6.509244 42 H 11.934127 12.945655 12.796114 11.610049 10.478231 43 H 11.013411 12.183976 12.307551 11.286139 10.016440 44 H 7.009670 8.170441 8.489831 7.732953 6.498102 45 H 5.364791 6.456128 6.741657 6.029207 4.846712 46 H 6.425422 7.411093 7.280392 6.125317 4.893919 47 H 6.780601 7.934262 8.075956 7.110781 5.798525 48 H 7.825694 8.926541 8.915957 7.805387 6.523556 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463554 6.245182 7.015541 7.070512 33 H 3.044798 3.539013 3.907040 3.884093 3.429569 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287383 8.326590 9.605354 10.008499 9.167026 37 H 8.326585 9.166264 10.530228 11.147909 10.474818 38 H 10.060587 10.676154 12.062275 12.863728 12.365126 39 H 8.192042 8.270453 9.572215 10.686532 10.632268 40 H 5.930983 6.198394 7.549226 8.540923 8.353819 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347475 3.694253 4.800371 5.516671 5.290033 47 H 4.007626 4.731026 5.656757 5.990226 5.435538 48 H 2.667861 3.178203 3.938772 4.281107 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966294 4.925181 0.000000 35 H 2.796647 7.125229 4.720380 3.515220 0.000000 36 H 7.805755 8.861667 8.518161 5.285762 5.201912 37 H 9.093293 8.518435 9.254994 5.684150 6.805444 38 H 11.009705 9.277484 10.904818 7.065705 8.938839 39 H 9.467732 7.466229 9.520649 5.037337 8.088526 40 H 7.143614 6.519883 7.581236 2.783125 5.628327 41 H 3.371841 5.124930 4.127970 3.185735 4.516325 42 H 3.388286 7.773956 4.646106 6.937072 6.028472 43 H 2.134547 7.863786 3.942479 6.556776 4.534101 44 H 2.799663 5.165071 2.694385 3.631112 2.580060 45 H 4.099122 4.604426 3.798658 2.526056 3.094570 46 H 4.288517 7.319740 6.177157 2.624149 3.062930 47 H 4.442089 8.545834 6.759370 3.894073 2.514813 48 H 3.111742 7.776602 5.647113 3.725562 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866671 10.172200 7.450044 5.536439 42 H 11.070710 12.230994 13.937772 11.671744 9.566038 43 H 9.655808 11.097070 13.091921 11.581375 9.260960 44 H 5.955783 7.009134 8.973044 8.261365 6.070410 45 H 4.829078 5.474601 7.277576 6.600971 4.538264 46 H 5.804383 6.861046 8.438307 6.353458 4.009299 47 H 5.388497 6.968891 8.867551 7.527554 5.133064 48 H 6.710697 8.105470 9.918248 8.070905 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966492 4.506682 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522741 6.479684 6.126827 4.755437 4.377613 47 H 4.896009 6.910715 6.020187 4.915415 4.848548 48 H 3.518284 5.183661 4.622086 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927269231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000006 -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 4.33D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2383 2212. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 -0.000002926 -0.000001232 2 9 -0.000000984 -0.000001320 -0.000000279 3 9 0.000001038 0.000002896 0.000000900 4 8 0.000000456 0.000000859 0.000000239 5 7 -0.000002007 0.000000799 0.000000814 6 7 -0.000002066 0.000001418 0.000001218 7 7 -0.000002992 0.000002224 0.000001681 8 7 0.000000608 -0.000000905 -0.000000497 9 7 0.000001301 0.000001252 0.000000154 10 6 -0.000002576 0.000002171 0.000001674 11 6 -0.000002538 0.000001163 0.000001201 12 6 -0.000001420 -0.000000261 0.000000287 13 6 -0.000000114 -0.000000035 0.000000047 14 6 0.000000549 -0.000001063 -0.000000630 15 6 0.000001814 -0.000000876 -0.000000887 16 6 0.000000450 -0.000001570 -0.000000725 17 6 0.000000200 -0.000002647 -0.000001137 18 6 0.000000480 -0.000001522 -0.000000785 19 6 0.000001209 0.000000709 0.000000092 20 6 0.000000602 -0.000000924 -0.000000559 21 6 0.000000178 -0.000001427 -0.000000674 22 6 0.000000224 -0.000000823 -0.000000424 23 6 0.000000990 0.000000195 -0.000000197 24 6 0.000001380 0.000000743 -0.000000236 25 6 0.000001184 0.000000176 -0.000000297 26 6 0.000000009 0.000000389 0.000000136 27 6 0.000000478 0.000001472 0.000000489 28 6 0.000000535 0.000001850 0.000000617 29 6 0.000000083 0.000001186 0.000000457 30 6 -0.000000434 0.000000110 0.000000177 31 6 -0.000000480 -0.000000261 0.000000022 32 1 -0.000002795 0.000002944 0.000002013 33 1 -0.000002558 0.000000816 0.000001089 34 1 0.000000487 0.000000553 0.000000070 35 1 0.000000119 -0.000001753 -0.000000756 36 1 0.000000026 -0.000003294 -0.000001374 37 1 -0.000000256 -0.000002283 -0.000000857 38 1 0.000000047 -0.000001288 -0.000000518 39 1 0.000001865 0.000001559 0.000000126 40 1 0.000001541 0.000000561 -0.000000169 41 1 0.000000855 0.000002025 0.000000597 42 1 0.000000125 0.000001509 0.000000589 43 1 -0.000000817 -0.000000453 0.000000042 44 1 -0.000001851 -0.000000921 0.000000173 45 1 -0.000001488 -0.000000578 0.000000171 46 1 0.000002282 -0.000000199 -0.000000714 47 1 0.000002306 -0.000001626 -0.000001320 48 1 0.000001949 -0.000000623 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 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 0.000000150 RMS 0.000000022 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= 7.73D-12 DEPred=-6.36D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.57033578D-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= 7.00479838D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.132411D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947463 6.664917 2 9 0 -2.011506 10.803141 2.889735 3 9 0 2.350434 9.529465 -0.057388 4 8 0 1.107023 8.410679 4.442217 5 7 0 1.134170 11.170697 5.057507 6 7 0 2.182717 10.901421 5.860916 7 7 0 2.701746 12.555599 4.412709 8 7 0 -0.483065 7.355951 6.490668 9 7 0 3.712694 4.225000 12.039365 10 6 0 3.095490 11.756028 5.439318 11 6 0 1.462220 12.152980 4.199065 12 6 0 -0.086749 10.392944 5.137923 13 6 0 -0.044995 9.172811 4.182698 14 6 0 -1.330247 8.307956 4.366115 15 6 0 -1.303579 7.079376 3.446958 16 6 0 -1.463253 7.860836 5.798744 17 6 0 -2.194707 7.255933 8.035817 18 6 0 -0.876003 7.013145 7.769667 19 6 0 2.938086 4.698293 11.320498 20 6 0 0.107474 6.424447 8.696818 21 6 0 -0.142992 6.372023 10.074297 22 6 0 0.779604 5.803831 10.938403 23 6 0 1.975771 5.285770 10.427670 24 6 0 2.242408 5.340242 9.055332 25 6 0 1.310177 5.907523 8.199279 26 6 0 0.061079 9.664470 2.744108 27 6 0 1.175292 9.353174 1.965816 28 6 0 1.265840 9.842494 0.671815 29 6 0 0.286641 10.641017 0.103426 30 6 0 -0.829849 10.957617 0.870884 31 6 0 -0.920229 10.467504 2.162850 32 1 0 4.075912 11.808800 5.890958 33 1 0 0.774570 12.537124 3.457954 34 1 0 0.973774 7.975261 5.303787 35 1 0 -2.195502 8.928247 4.118766 36 1 0 -2.751223 7.051422 8.938371 37 1 0 -1.057087 6.792580 10.479344 38 1 0 0.584400 5.766378 12.004038 39 1 0 3.171400 4.937485 8.667881 40 1 0 1.505817 5.947206 7.134014 41 1 0 1.965606 8.736366 2.373617 42 1 0 0.400006 11.002645 -0.911412 43 1 0 -1.629124 11.578429 0.483683 44 1 0 -0.935017 11.038171 4.903696 45 1 0 -0.171305 10.052918 6.171594 46 1 0 -0.415649 6.478942 3.655548 47 1 0 -2.191445 6.465193 3.611189 48 1 0 -1.283121 7.386013 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828286 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660530 4.226026 4.800437 0.000000 5 N 5.455300 3.837918 5.507730 2.827900 0.000000 6 N 5.987596 5.140922 6.077558 3.061637 1.348119 7 N 7.641819 5.254076 5.409499 4.441214 2.188838 8 N 2.555509 5.214017 7.458547 2.799461 4.384255 9 N 9.343828 12.639388 13.278725 9.056826 10.180267 10 C 7.260392 5.787035 5.977162 4.017409 2.082106 11 C 6.584065 3.950087 5.078302 3.766976 1.345147 12 C 4.072500 2.987858 5.803164 2.416294 1.449831 13 C 4.022188 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882760 2.440620 3.840137 15 C 3.723266 3.831198 5.624517 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957838 4.272144 17 C 1.716959 6.252872 9.556528 5.014860 5.939456 18 C 2.539534 6.282290 8.832019 4.117938 5.355544 19 C 8.188716 11.525858 12.375050 8.027786 9.185379 20 C 3.984517 7.575304 9.555528 4.800608 6.068408 21 C 4.696665 8.645465 10.901268 6.118740 7.058795 22 C 6.071687 9.877472 11.715600 7.007374 7.969562 23 C 6.755366 10.156782 11.317498 6.807748 8.011199 24 C 6.293535 9.271118 10.030101 5.656635 7.155767 25 C 4.977567 7.949333 9.075965 4.519134 6.132104 26 C 5.240828 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650569 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584294 29 C 7.801856 3.615423 2.349607 4.946973 5.053888 30 C 6.868947 2.344342 3.607701 4.795079 4.629318 31 C 5.549087 1.353477 4.062833 3.679102 3.618573 32 H 8.065735 6.861148 6.599656 4.739239 3.123406 33 H 6.731974 3.330434 4.887433 4.255215 2.134246 34 H 4.165587 4.768276 5.749169 0.974499 3.208924 35 H 2.834425 2.249355 6.202198 3.358447 4.122685 36 H 2.452826 7.156016 10.634438 6.078572 6.864824 37 H 4.417731 8.636994 11.407211 6.614266 7.305192 38 H 6.771102 10.732112 12.757653 8.027864 8.818345 39 H 7.120635 9.729101 9.893967 5.846449 7.485856 40 H 4.918531 7.346126 8.078504 3.670628 5.633370 41 H 6.582505 4.511691 2.585901 2.263259 3.717595 42 H 8.834314 4.505986 2.589167 5.989950 6.016247 43 H 7.291842 2.556634 4.508647 5.761175 5.359282 44 H 4.094794 2.295671 6.138626 3.359553 2.079124 45 H 3.531317 3.836636 6.740430 2.705885 2.048142 46 H 4.207393 4.672464 5.544619 2.582438 5.136145 47 H 3.481058 4.401212 6.593700 3.918598 5.940818 48 H 4.619231 3.528220 4.881588 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480328 6.441838 0.000000 9 N 9.224351 11.339611 7.628584 0.000000 10 C 1.319565 1.359512 5.768195 10.032843 0.000000 11 C 2.201651 1.320671 5.661014 11.374877 2.088868 12 C 2.435517 3.602599 3.348181 10.005460 3.474979 13 C 3.281342 4.363570 2.969784 10.016401 4.256142 14 C 4.615344 5.856757 2.477450 10.048909 5.712102 15 C 5.708720 6.853052 3.164476 10.350842 6.722528 16 C 4.747853 6.427216 1.301705 8.885667 6.006982 17 C 6.097673 8.073948 2.308075 7.753215 7.414772 18 C 5.302620 7.401909 1.381215 6.860045 6.610463 19 C 8.297976 10.464735 6.488041 1.157927 9.188290 20 C 5.691420 7.916745 2.466481 5.385890 6.925698 21 C 6.608853 8.853402 3.731776 4.830893 7.807580 22 C 7.330418 9.584659 4.877064 3.508253 8.428043 23 C 7.241105 9.463467 5.082471 2.596093 8.246312 24 C 6.413623 8.592224 4.250739 3.508555 7.413880 25 C 5.582855 7.776341 2.869322 4.832105 6.708929 26 C 3.968109 4.256288 4.434193 11.372069 4.565788 27 C 4.310891 4.309626 5.216640 11.585032 4.639621 28 C 5.374826 4.839117 6.565106 12.913735 5.453285 29 C 6.067257 5.297951 7.223640 13.977474 6.132261 30 C 5.829162 5.250737 6.683879 13.809338 6.075881 31 C 4.846880 4.747706 5.348167 12.568945 5.340555 32 H 2.099626 2.152036 6.400921 9.769794 1.080737 33 H 3.229959 2.150793 6.133805 12.303033 3.150014 34 H 3.214708 4.975882 1.978538 8.181329 4.337539 35 H 5.108552 6.101404 3.321216 10.943638 6.142865 36 H 6.974022 8.972873 3.350899 7.706300 8.280141 37 H 6.979167 9.173073 4.068958 5.637104 8.202534 38 H 8.164632 10.402161 5.836392 3.487595 9.234556 39 H 6.665214 8.738577 4.893296 3.488200 7.544661 40 H 5.159769 7.246144 2.520735 5.647899 6.256314 41 H 4.110456 4.391622 4.985142 10.808859 4.448990 42 H 7.003765 6.004660 8.298734 14.987762 6.940100 43 H 6.625942 5.928621 7.431464 14.701760 6.849222 44 H 3.264236 3.971109 4.035032 10.905883 4.128824 45 H 2.521487 4.196608 2.733612 9.136784 3.756163 46 H 5.583321 6.871478 2.968434 9.613109 6.584646 47 H 6.623797 7.853586 3.464594 10.531452 7.699784 48 H 6.029632 6.830789 4.169472 11.308888 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956860 2.518798 1.506663 2.483359 17 C 7.216291 4.762575 4.810636 3.914175 4.677918 18 C 6.680898 4.355691 4.268616 3.669747 4.344310 19 C 10.414671 8.933248 8.936906 8.922544 9.254940 20 C 7.408185 5.334081 5.287157 4.936561 5.475494 21 C 8.397293 6.367006 6.524183 6.143350 6.765274 22 C 9.284199 7.446886 7.594047 7.342826 7.879621 23 C 9.285357 7.636665 7.628386 7.536964 7.918428 24 C 8.402704 6.804475 6.607826 6.599996 6.859481 25 C 7.418259 5.607344 5.350843 5.237085 5.548830 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592860 3.568772 2.536965 3.623760 3.675423 28 C 4.221185 4.698788 3.806975 4.768891 4.683818 29 C 4.521314 5.054416 4.348111 5.121329 5.137440 30 C 4.214174 4.367914 3.843129 4.414492 4.679886 31 C 3.558520 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181551 6.618732 7.568323 33 H 1.081515 2.856864 3.537731 4.810496 5.840021 34 H 4.348831 2.645263 1.931026 2.509667 3.071932 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138798 5.719143 5.868594 4.950109 5.679091 37 H 8.632654 6.514212 6.807172 6.304170 7.042547 38 H 10.123086 8.306569 8.554139 8.274259 8.860703 39 H 8.657655 7.268988 6.957015 7.080261 7.202165 40 H 6.864945 5.126913 4.638946 4.612772 4.771677 41 H 3.906266 3.820707 2.739666 3.875078 3.819064 42 H 5.344955 6.099436 5.431047 6.173120 6.106523 43 H 4.867297 5.044427 4.688195 5.085135 5.397079 44 H 2.736065 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001376 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758810 10.319620 6.777511 27 C 4.886750 7.252601 6.585456 10.596482 7.417820 28 C 6.136800 8.537811 7.935503 11.943771 8.799177 29 C 6.574815 8.974337 8.560634 12.967993 9.573816 30 C 5.854491 8.179338 7.946962 12.750330 9.092494 31 C 4.506586 6.813973 6.585662 11.490557 7.752110 32 H 6.802740 8.040503 7.144881 9.018529 7.253455 33 H 5.688130 7.593709 7.199278 11.311396 8.078089 34 H 2.489413 4.245079 3.229227 7.127261 3.829903 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776281 4.027393 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337317 9.863997 6.984303 42 H 7.639953 10.041080 9.638747 13.993082 10.647232 43 H 6.488289 8.720011 8.631025 13.624693 9.850629 44 H 3.342993 5.069746 4.941468 9.816839 6.063085 45 H 2.571647 3.923341 3.505803 8.053045 4.429477 46 H 2.756881 4.791192 4.174120 8.553930 5.068632 47 H 2.695085 4.494732 4.395860 9.426954 5.581246 48 H 3.437677 5.711745 5.399180 10.229339 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086655 9.048547 7.955420 6.740459 27 C 8.739141 9.657211 9.422713 8.216057 7.123676 28 C 10.121049 11.043100 10.790943 9.565946 8.494037 29 C 10.854822 11.875947 11.752526 10.585834 9.433792 30 C 10.305448 11.423957 11.461829 10.391288 9.153607 31 C 8.942485 10.082143 10.175679 9.154092 7.887116 32 H 8.053448 8.508937 8.218411 7.430831 6.913950 33 H 9.089906 10.064511 10.129263 9.234734 8.168148 34 H 5.155124 6.041664 5.872950 4.756768 3.573874 35 H 6.798193 8.069739 8.394607 7.545761 6.169695 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130275 8.762105 7.500373 6.509245 42 H 11.934123 12.945651 12.796112 11.610049 10.478233 43 H 11.013407 12.183971 12.307547 11.286138 10.016441 44 H 7.009661 8.170430 8.489823 7.732949 6.498100 45 H 5.364781 6.456116 6.741648 6.029201 4.846709 46 H 6.425427 7.411099 7.280398 6.125323 4.893923 47 H 6.780605 7.934268 8.075961 7.110785 5.798527 48 H 7.825697 8.926544 8.915962 7.805391 6.523560 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463556 6.245184 7.015542 7.070513 33 H 3.044797 3.539011 3.907038 3.884091 3.429567 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287384 8.326590 9.605354 10.008500 9.167027 37 H 8.326580 9.166259 10.530223 11.147904 10.474812 38 H 10.060581 10.676149 12.062270 12.863722 12.365120 39 H 8.192044 8.270455 9.572217 10.686534 10.632269 40 H 5.930987 6.198398 7.549230 8.540927 8.353823 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917542 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694251 4.800370 5.516670 5.290033 47 H 4.007626 4.731025 5.656757 5.990227 5.435540 48 H 2.667862 3.178203 3.938773 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966292 4.925178 0.000000 35 H 2.796648 7.125229 4.720380 3.515220 0.000000 36 H 7.805757 8.861668 8.518164 5.285762 5.201912 37 H 9.093287 8.518417 9.254981 5.684146 6.805440 38 H 11.009699 9.277460 10.904803 7.065701 8.938836 39 H 9.467733 7.466219 9.520644 5.037337 8.088527 40 H 7.143617 6.519882 7.581238 2.783129 5.628329 41 H 3.371841 5.124932 4.127968 3.185735 4.516324 42 H 3.388286 7.773957 4.646104 6.937072 6.028472 43 H 2.134547 7.863786 3.942478 6.556776 4.534102 44 H 2.799663 5.165072 2.694386 3.631112 2.580061 45 H 4.099121 4.604426 3.798658 2.526055 3.094569 46 H 4.288516 7.319738 6.177154 2.624150 3.062930 47 H 4.442091 8.545833 6.759370 3.894073 2.514814 48 H 3.111743 7.776603 5.647112 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866667 10.172195 7.450046 5.536443 42 H 11.070710 12.230989 13.937767 11.671745 9.566042 43 H 9.655809 11.097064 13.091914 11.581376 9.260963 44 H 5.955785 7.009122 8.973031 8.261363 6.070413 45 H 4.829079 5.474588 7.277562 6.600968 4.538266 46 H 5.804383 6.861050 8.438314 6.353463 4.009303 47 H 5.388495 6.968895 8.867557 7.527558 5.133065 48 H 6.710696 8.105471 9.918252 8.070910 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552398 7.169195 6.066693 1.778073 0.000000 46 H 3.522738 6.479684 6.126828 4.755437 4.377613 47 H 4.896007 6.910717 6.020190 4.915416 4.848547 48 H 3.518283 5.183662 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929203689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000012 -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 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1361 256. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000054 -0.000002922 -0.000001236 2 9 -0.000000976 -0.000001327 -0.000000265 3 9 0.000001057 0.000002900 0.000000896 4 8 0.000000434 0.000000851 0.000000235 5 7 -0.000001949 0.000000751 0.000000839 6 7 -0.000002058 0.000001381 0.000001122 7 7 -0.000002908 0.000002180 0.000001677 8 7 0.000000539 -0.000000966 -0.000000498 9 7 0.000001267 0.000001203 0.000000147 10 6 -0.000002648 0.000002255 0.000001745 11 6 -0.000002565 0.000001193 0.000001244 12 6 -0.000001445 -0.000000308 0.000000285 13 6 -0.000000102 0.000000031 -0.000000007 14 6 0.000000526 -0.000001126 -0.000000632 15 6 0.000001869 -0.000000849 -0.000000871 16 6 0.000000478 -0.000001536 -0.000000768 17 6 0.000000198 -0.000002630 -0.000001117 18 6 0.000000493 -0.000001502 -0.000000773 19 6 0.000001180 0.000000789 0.000000025 20 6 0.000000637 -0.000000919 -0.000000552 21 6 0.000000209 -0.000001453 -0.000000713 22 6 0.000000317 -0.000000897 -0.000000464 23 6 0.000000954 0.000000191 -0.000000201 24 6 0.000001401 0.000000741 -0.000000115 25 6 0.000001142 0.000000227 -0.000000239 26 6 -0.000000032 0.000000403 0.000000173 27 6 0.000000519 0.000001500 0.000000458 28 6 0.000000513 0.000001844 0.000000656 29 6 0.000000077 0.000001179 0.000000450 30 6 -0.000000442 0.000000089 0.000000158 31 6 -0.000000481 -0.000000278 0.000000056 32 1 -0.000002815 0.000002950 0.000001997 33 1 -0.000002582 0.000000808 0.000001055 34 1 0.000000499 0.000000554 0.000000100 35 1 0.000000118 -0.000001741 -0.000000762 36 1 0.000000029 -0.000003288 -0.000001369 37 1 -0.000000280 -0.000002297 -0.000000861 38 1 0.000000044 -0.000001327 -0.000000545 39 1 0.000001843 0.000001584 0.000000149 40 1 0.000001545 0.000000589 -0.000000183 41 1 0.000000868 0.000002042 0.000000593 42 1 0.000000119 0.000001503 0.000000585 43 1 -0.000000814 -0.000000469 0.000000033 44 1 -0.000001863 -0.000000893 0.000000135 45 1 -0.000001466 -0.000000568 0.000000185 46 1 0.000002265 -0.000000200 -0.000000716 47 1 0.000002282 -0.000001630 -0.000001315 48 1 0.000001951 -0.000000613 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.44999193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06045 0.93955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86864 -0.00000 0.00000 -0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 -0.00000 0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91956 0.00000 -0.00000 0.00000 -0.00000 1.91956 A25 1.90671 0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93811 -0.00000 -0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15803 0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10275 0.00000 -0.00000 0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09132 0.00000 -0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 0.00000 2.09370 A62 2.10286 0.00000 -0.00000 0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 -0.00000 0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 0.00000 -0.00000 2.06797 A73 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0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 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=-4.456963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947472 6.664920 2 9 0 -2.011506 10.803139 2.889734 3 9 0 2.350435 9.529464 -0.057388 4 8 0 1.107024 8.410680 4.442218 5 7 0 1.134169 11.170700 5.057504 6 7 0 2.182717 10.901426 5.860912 7 7 0 2.701742 12.555606 4.412706 8 7 0 -0.483064 7.355950 6.490669 9 7 0 3.712690 4.224988 12.039364 10 6 0 3.095488 11.756035 5.439314 11 6 0 1.462216 12.152985 4.199062 12 6 0 -0.086749 10.392946 5.137922 13 6 0 -0.044994 9.172812 4.182698 14 6 0 -1.330245 8.307957 4.366116 15 6 0 -1.303577 7.079375 3.446961 16 6 0 -1.463251 7.860838 5.798746 17 6 0 -2.194705 7.255941 8.035821 18 6 0 -0.876002 7.013148 7.769669 19 6 0 2.938083 4.698284 11.320497 20 6 0 0.107474 6.424447 8.696819 21 6 0 -0.142994 6.372018 10.074298 22 6 0 0.779601 5.803823 10.938403 23 6 0 1.975769 5.285764 10.427670 24 6 0 2.242407 5.340241 9.055333 25 6 0 1.310178 5.907525 8.199280 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175293 9.353173 1.965816 28 6 0 1.265840 9.842493 0.671815 29 6 0 0.286641 10.641014 0.103424 30 6 0 -0.829849 10.957614 0.870882 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075911 11.808809 5.890953 33 1 0 0.774564 12.537127 3.457952 34 1 0 0.973775 7.975262 5.303788 35 1 0 -2.195501 8.928246 4.118766 36 1 0 -2.751220 7.051434 8.938375 37 1 0 -1.057089 6.792573 10.479345 38 1 0 0.584396 5.766367 12.004038 39 1 0 3.171400 4.937485 8.667881 40 1 0 1.505819 5.947211 7.134016 41 1 0 1.965608 8.736367 2.373618 42 1 0 0.400006 11.002641 -0.911413 43 1 0 -1.629125 11.578425 0.483681 44 1 0 -0.935017 11.038171 4.903695 45 1 0 -0.171304 10.052920 6.171594 46 1 0 -0.415647 6.478942 3.655552 47 1 0 -2.191443 6.465192 3.611192 48 1 0 -1.283118 7.386010 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828283 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455296 3.837917 5.507729 2.827900 0.000000 6 N 5.987593 5.140921 6.077556 3.061637 1.348119 7 N 7.641814 5.254074 5.409500 4.441216 2.188838 8 N 2.555509 5.214017 7.458548 2.799462 4.384258 9 N 9.343828 12.639391 13.278727 9.056828 10.180277 10 C 7.260388 5.787034 5.977161 4.017411 2.082106 11 C 6.584059 3.950085 5.078303 3.766979 1.345147 12 C 4.072495 2.987858 5.803164 2.416294 1.449831 13 C 4.022186 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723269 3.831198 5.624518 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252870 9.556528 5.014859 5.939453 18 C 2.539534 6.282290 8.832019 4.117939 5.355545 19 C 8.188716 11.525860 12.375052 8.027789 9.185388 20 C 3.984517 7.575305 9.555529 4.800609 6.068412 21 C 4.696665 8.645468 10.901271 6.118742 7.058803 22 C 6.071687 9.877475 11.715602 7.007377 7.969571 23 C 6.755367 10.156784 11.317500 6.807750 8.011207 24 C 6.293535 9.271119 10.030101 5.656635 7.155772 25 C 4.977567 7.949333 9.075965 4.519134 6.132107 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650570 3.586590 28 C 7.575750 4.072224 1.343901 4.036242 4.584293 29 C 7.801855 3.615423 2.349607 4.946973 5.053887 30 C 6.868945 2.344342 3.607701 4.795079 4.629317 31 C 5.549085 1.353477 4.062833 3.679102 3.618572 32 H 8.065731 6.861147 6.599654 4.739241 3.123406 33 H 6.731968 3.330432 4.887435 4.255217 2.134246 34 H 4.165586 4.768276 5.749169 0.974499 3.208926 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156013 10.634438 6.078571 6.864821 37 H 4.417730 8.636998 11.407214 6.614269 7.305201 38 H 6.771102 10.732116 12.757656 8.027867 8.818356 39 H 7.120635 9.729100 9.893966 5.846449 7.485860 40 H 4.918531 7.346124 8.078502 3.670626 5.633370 41 H 6.582505 4.511691 2.585901 2.263260 3.717595 42 H 8.834313 4.505986 2.589167 5.989950 6.016246 43 H 7.291839 2.556634 4.508647 5.761175 5.359281 44 H 4.094787 2.295671 6.138627 3.359553 2.079124 45 H 3.531313 3.836636 6.740429 2.705885 2.048143 46 H 4.207396 4.672464 5.544621 2.582438 5.136146 47 H 3.481063 4.401211 6.593701 3.918598 5.940818 48 H 4.619233 3.528221 4.881588 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480332 6.441843 0.000000 9 N 9.224364 11.339626 7.628584 0.000000 10 C 1.319565 1.359512 5.768200 10.032859 0.000000 11 C 2.201651 1.320671 5.661017 11.374888 2.088868 12 C 2.435517 3.602599 3.348184 10.005466 3.474979 13 C 3.281342 4.363571 2.969785 10.016404 4.256143 14 C 4.615345 5.856758 2.477450 10.048909 5.712102 15 C 5.708720 6.853054 3.164474 10.350838 6.722529 16 C 4.747854 6.427217 1.301705 8.885667 6.006983 17 C 6.097672 8.073946 2.308074 7.753215 7.414771 18 C 5.302624 7.401912 1.381215 6.860045 6.610466 19 C 8.297989 10.464748 6.488041 1.157927 9.188305 20 C 5.691426 7.916752 2.466481 5.385890 6.925705 21 C 6.608863 8.853412 3.731777 4.830893 7.807591 22 C 7.330430 9.584671 4.877065 3.508253 8.428057 23 C 7.241116 9.463479 5.082471 2.596093 8.246325 24 C 6.413631 8.592233 4.250739 3.508555 7.413889 25 C 5.582860 7.776347 2.869321 4.832105 6.708935 26 C 3.968108 4.256288 4.434194 11.372071 4.565788 27 C 4.310889 4.309627 5.216641 11.585034 4.639621 28 C 5.374824 4.839117 6.565107 12.913737 5.453283 29 C 6.067255 5.297950 7.223641 13.977476 6.132260 30 C 5.829160 5.250735 6.683880 13.809341 6.075879 31 C 4.846879 4.747705 5.348167 12.568948 5.340554 32 H 2.099626 2.152036 6.400927 9.769812 1.080737 33 H 3.229959 2.150793 6.133808 12.303043 3.150014 34 H 3.214710 4.975886 1.978539 8.181331 4.337543 35 H 5.108552 6.101403 3.321217 10.943639 6.142865 36 H 6.974020 8.972870 3.350899 7.706300 8.280139 37 H 6.979178 9.173084 4.068960 5.637104 8.202546 38 H 8.164646 10.402175 5.836393 3.487595 9.234571 39 H 6.665220 8.738584 4.893295 3.488201 7.544669 40 H 5.159769 7.246146 2.520734 5.647899 6.256316 41 H 4.110455 4.391623 4.985143 10.808861 4.448991 42 H 7.003763 6.004659 8.298734 14.987764 6.940098 43 H 6.625941 5.928619 7.431464 14.701763 6.849220 44 H 3.264236 3.971108 4.035034 10.905889 4.128824 45 H 2.521488 4.196608 2.733615 9.136789 3.756163 46 H 5.583321 6.871480 2.968431 9.613104 6.584648 47 H 6.623797 7.853587 3.464592 10.531447 7.699785 48 H 6.029632 6.830790 4.169470 11.308883 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216289 4.762572 4.810635 3.914175 4.677919 18 C 6.680900 4.355692 4.268617 3.669747 4.344309 19 C 10.414681 8.933254 8.936908 8.922544 9.254936 20 C 7.408190 5.334084 5.287158 4.936561 5.475491 21 C 8.397301 6.367011 6.524186 6.143351 6.765272 22 C 9.284209 7.446892 7.594050 7.342827 7.879618 23 C 9.285366 7.636670 7.628388 7.536964 7.918425 24 C 8.402710 6.804477 6.607827 6.599996 6.859477 25 C 7.418263 5.607345 5.350843 5.237084 5.548827 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592862 3.568771 2.536965 3.623760 3.675424 28 C 4.221186 4.698788 3.806975 4.768891 4.683819 29 C 4.521314 5.054416 4.348111 5.121329 5.137441 30 C 4.214173 4.367914 3.843129 4.414492 4.679886 31 C 3.558519 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181551 6.618733 7.568324 33 H 1.081515 2.856864 3.537732 4.810496 5.840021 34 H 4.348834 2.645264 1.931026 2.509667 3.071930 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138793 5.719139 5.868592 4.950109 5.679092 37 H 8.632663 6.514219 6.807176 6.304171 7.042545 38 H 10.123097 8.306577 8.554143 8.274260 8.860700 39 H 8.657661 7.268989 6.957015 7.080260 7.202161 40 H 6.864945 5.126911 4.638944 4.612771 4.771674 41 H 3.906268 3.820707 2.739666 3.875078 3.819065 42 H 5.344954 6.099435 5.431047 6.173120 6.106524 43 H 4.867296 5.044427 4.688195 5.085135 5.397079 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001378 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319623 6.777512 27 C 4.886750 7.252601 6.585457 10.596484 7.417821 28 C 6.136800 8.537810 7.935504 11.943773 8.799178 29 C 6.574814 8.974336 8.560634 12.967996 9.573817 30 C 5.854490 8.179337 7.946962 12.750332 9.092495 31 C 4.506585 6.813971 6.585663 11.490560 7.752111 32 H 6.802741 8.040503 7.144885 9.018547 7.253463 33 H 5.688129 7.593705 7.199279 11.311406 8.078093 34 H 2.489412 4.245078 3.229227 7.127263 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027394 2.685767 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863998 6.984304 42 H 7.639953 10.041080 9.638747 13.993084 10.647232 43 H 6.488288 8.720010 8.631024 13.624695 9.850630 44 H 3.342991 5.069742 4.941468 9.816844 6.063087 45 H 2.571646 3.923338 3.505804 8.053050 4.429480 46 H 2.756881 4.791193 4.174119 8.553925 5.068629 47 H 2.695085 4.494734 4.395859 9.426950 5.581244 48 H 3.437677 5.711746 5.399179 10.229335 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038256 9.086658 9.048549 7.955420 6.740459 27 C 8.739144 9.657214 9.422715 8.216058 7.123675 28 C 10.121052 11.043103 10.790945 9.565946 8.494037 29 C 10.854825 11.875950 11.752528 10.585834 9.433791 30 C 10.305450 11.423960 11.461831 10.391288 9.153607 31 C 8.942488 10.082146 10.175681 9.154092 7.887116 32 H 8.053460 8.508953 8.218426 7.430842 6.913957 33 H 9.089912 10.064520 10.129271 9.234739 8.168151 34 H 5.155126 6.041667 5.872951 4.756769 3.573874 35 H 6.798194 8.069740 8.394608 7.545761 6.169695 36 H 2.924854 4.245391 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130277 8.762107 7.500373 6.509245 42 H 11.934126 12.945654 12.796114 11.610049 10.478232 43 H 11.013409 12.183974 12.307549 11.286139 10.016440 44 H 7.009666 8.170436 8.489827 7.732951 6.498100 45 H 5.364787 6.456123 6.741653 6.029204 4.846710 46 H 6.425424 7.411095 7.280393 6.125318 4.893920 47 H 6.780602 7.934263 8.075957 7.110781 5.798525 48 H 7.825695 8.926542 8.915959 7.805388 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245182 7.015539 7.070510 33 H 3.044798 3.539013 3.907041 3.884092 3.429567 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287382 8.326589 9.605353 10.008499 9.167025 37 H 8.326583 9.166263 10.530226 11.147907 10.474815 38 H 10.060585 10.676152 12.062274 12.863726 12.365124 39 H 8.192043 8.270454 9.572217 10.686533 10.632269 40 H 5.930984 6.198396 7.549228 8.540925 8.353821 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347475 3.694253 4.800371 5.516671 5.290034 47 H 4.007626 4.731026 5.656758 5.990227 5.435540 48 H 2.667862 3.178203 3.938773 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966296 4.925181 0.000000 35 H 2.796647 7.125229 4.720379 3.515220 0.000000 36 H 7.805755 8.861666 8.518159 5.285762 5.201912 37 H 9.093291 8.518430 9.254988 5.684149 6.805443 38 H 11.009703 9.277478 10.904813 7.065704 8.938838 39 H 9.467732 7.466228 9.520648 5.037337 8.088526 40 H 7.143615 6.519885 7.581238 2.783126 5.628328 41 H 3.371841 5.124932 4.127971 3.185735 4.516324 42 H 3.388286 7.773954 4.646105 6.937072 6.028472 43 H 2.134547 7.863784 3.942476 6.556776 4.534101 44 H 2.799663 5.165071 2.694385 3.631112 2.580060 45 H 4.099122 4.604426 3.798658 2.526055 3.094570 46 H 4.288517 7.319740 6.177156 2.624148 3.062930 47 H 4.442091 8.545834 6.759370 3.894072 2.514814 48 H 3.111744 7.776603 5.647113 3.725561 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959721 2.479204 0.000000 41 H 8.257330 8.866670 10.172199 7.450046 5.536441 42 H 11.070709 12.230992 13.937770 11.671745 9.566040 43 H 9.655807 11.097068 13.091918 11.581376 9.260961 44 H 5.955780 7.009128 8.973038 8.261364 6.070410 45 H 4.829075 5.474596 7.277570 6.600969 4.538264 46 H 5.804384 6.861047 8.438309 6.353459 4.009299 47 H 5.388498 6.968893 8.867553 7.527554 5.133063 48 H 6.710698 8.105470 9.918249 8.070906 5.680730 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522740 6.479685 6.126829 4.755436 4.377612 47 H 4.896008 6.910717 6.020190 4.915415 4.848547 48 H 3.518283 5.183663 4.622089 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928143483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000010 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3557. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3123 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2221 1142. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 -0.000000061 -0.000002957 -0.000001249 2 9 -0.000000981 -0.000001312 -0.000000266 3 9 0.000001034 0.000002889 0.000000895 4 8 0.000000422 0.000000856 0.000000232 5 7 -0.000001961 0.000000825 0.000000834 6 7 -0.000002082 0.000001443 0.000001160 7 7 -0.000002946 0.000002218 0.000001619 8 7 0.000000566 -0.000000892 -0.000000347 9 7 0.000001313 0.000001258 0.000000180 10 6 -0.000002595 0.000002116 0.000001771 11 6 -0.000002615 0.000001136 0.000001226 12 6 -0.000001404 -0.000000251 0.000000286 13 6 -0.000000087 0.000000002 0.000000017 14 6 0.000000558 -0.000001070 -0.000000669 15 6 0.000001849 -0.000000875 -0.000000885 16 6 0.000000517 -0.000001567 -0.000000739 17 6 0.000000258 -0.000002716 -0.000001120 18 6 0.000000548 -0.000001488 -0.000000859 19 6 0.000001175 0.000000731 0.000000024 20 6 0.000000600 -0.000000931 -0.000000528 21 6 0.000000212 -0.000001417 -0.000000807 22 6 0.000000244 -0.000000803 -0.000000421 23 6 0.000000993 0.000000190 -0.000000163 24 6 0.000001385 0.000000736 -0.000000251 25 6 0.000001067 0.000000203 -0.000000233 26 6 -0.000000008 0.000000390 0.000000147 27 6 0.000000479 0.000001477 0.000000477 28 6 0.000000534 0.000001841 0.000000633 29 6 0.000000085 0.000001189 0.000000462 30 6 -0.000000442 0.000000113 0.000000180 31 6 -0.000000471 -0.000000282 0.000000030 32 1 -0.000002796 0.000002946 0.000001996 33 1 -0.000002554 0.000000813 0.000001081 34 1 0.000000491 0.000000553 0.000000090 35 1 0.000000109 -0.000001739 -0.000000757 36 1 0.000000013 -0.000003309 -0.000001385 37 1 -0.000000248 -0.000002286 -0.000000848 38 1 0.000000067 -0.000001289 -0.000000520 39 1 0.000001856 0.000001551 0.000000150 40 1 0.000001539 0.000000541 -0.000000161 41 1 0.000000856 0.000002027 0.000000589 42 1 0.000000127 0.000001512 0.000000585 43 1 -0.000000809 -0.000000451 0.000000041 44 1 -0.000001859 -0.000000908 0.000000153 45 1 -0.000001481 -0.000000579 0.000000177 46 1 0.000002267 -0.000000196 -0.000000714 47 1 0.000002284 -0.000001630 -0.000001313 48 1 0.000001950 -0.000000610 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 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 0.000000160 RMS 0.000000034 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= -4.55D-13 DEPred=-4.46D-12 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.13149157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52007 0.47993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.303437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947466 6.664918 2 9 0 -2.011507 10.803139 2.889735 3 9 0 2.350434 9.529464 -0.057389 4 8 0 1.107023 8.410680 4.442217 5 7 0 1.134171 11.170698 5.057505 6 7 0 2.182718 10.901423 5.860914 7 7 0 2.701746 12.555601 4.412706 8 7 0 -0.483064 7.355952 6.490670 9 7 0 3.712691 4.224992 12.039365 10 6 0 3.095490 11.756031 5.439316 11 6 0 1.462220 12.152982 4.199062 12 6 0 -0.086749 10.392946 5.137922 13 6 0 -0.044994 9.172812 4.182697 14 6 0 -1.330246 8.307957 4.366116 15 6 0 -1.303578 7.079376 3.446960 16 6 0 -1.463251 7.860838 5.798746 17 6 0 -2.194706 7.255936 8.035819 18 6 0 -0.876002 7.013147 7.769669 19 6 0 2.938083 4.698287 11.320499 20 6 0 0.107474 6.424448 8.696819 21 6 0 -0.142995 6.372018 10.074297 22 6 0 0.779601 5.803823 10.938403 23 6 0 1.975769 5.285766 10.427671 24 6 0 2.242409 5.340244 9.055334 25 6 0 1.310179 5.907528 8.199280 26 6 0 0.061079 9.664470 2.744107 27 6 0 1.175292 9.353174 1.965816 28 6 0 1.265839 9.842494 0.671814 29 6 0 0.286640 10.641015 0.103424 30 6 0 -0.829850 10.957615 0.870883 31 6 0 -0.920230 10.467503 2.162850 32 1 0 4.075913 11.808804 5.890955 33 1 0 0.774569 12.537125 3.457952 34 1 0 0.973775 7.975263 5.303788 35 1 0 -2.195501 8.928248 4.118767 36 1 0 -2.751222 7.051426 8.938373 37 1 0 -1.057091 6.792571 10.479344 38 1 0 0.584394 5.766366 12.004038 39 1 0 3.171403 4.937490 8.667882 40 1 0 1.505821 5.947215 7.134017 41 1 0 1.965607 8.736367 2.373617 42 1 0 0.400004 11.002642 -0.911413 43 1 0 -1.629126 11.578426 0.483681 44 1 0 -0.935016 11.038172 4.903694 45 1 0 -0.171304 10.052920 6.171594 46 1 0 -0.415649 6.478942 3.655550 47 1 0 -2.191444 6.465193 3.611191 48 1 0 -1.283120 7.386012 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828285 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455300 3.837918 5.507729 2.827900 0.000000 6 N 5.987595 5.140923 6.077558 3.061637 1.348119 7 N 7.641818 5.254076 5.409499 4.441214 2.188838 8 N 2.555509 5.214017 7.458548 2.799462 4.384256 9 N 9.343828 12.639391 13.278729 9.056829 10.180274 10 C 7.260391 5.787035 5.977162 4.017409 2.082106 11 C 6.584064 3.950087 5.078302 3.766977 1.345147 12 C 4.072499 2.987858 5.803164 2.416294 1.449831 13 C 4.022188 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723266 3.831197 5.624517 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252871 9.556528 5.014860 5.939456 18 C 2.539534 6.282290 8.832020 4.117939 5.355545 19 C 8.188716 11.525860 12.375053 8.027789 9.185385 20 C 3.984517 7.575305 9.555530 4.800609 6.068411 21 C 4.696665 8.645468 10.901271 6.118743 7.058803 22 C 6.071687 9.877475 11.715603 7.007378 7.969569 23 C 6.755366 10.156784 11.317501 6.807750 8.011205 24 C 6.293535 9.271118 10.030102 5.656635 7.155769 25 C 4.977567 7.949332 9.075965 4.519133 6.132104 26 C 5.240827 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650570 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801855 3.615423 2.349607 4.946974 5.053888 30 C 6.868946 2.344342 3.607701 4.795080 4.629318 31 C 5.549086 1.353477 4.062833 3.679102 3.618573 32 H 8.065734 6.861149 6.599656 4.739239 3.123406 33 H 6.731973 3.330435 4.887432 4.255215 2.134246 34 H 4.165587 4.768275 5.749169 0.974499 3.208924 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156015 10.634439 6.078572 6.864825 37 H 4.417730 8.636998 11.407215 6.614270 7.305202 38 H 6.771101 10.732116 12.757657 8.027868 8.818355 39 H 7.120635 9.729100 9.893967 5.846448 7.485855 40 H 4.918531 7.346124 8.078502 3.670625 5.633366 41 H 6.582505 4.511691 2.585901 2.263260 3.717594 42 H 8.834313 4.505986 2.589167 5.989950 6.016247 43 H 7.291840 2.556634 4.508647 5.761175 5.359283 44 H 4.094793 2.295671 6.138626 3.359553 2.079124 45 H 3.531317 3.836636 6.740429 2.705885 2.048142 46 H 4.207393 4.672464 5.544620 2.582438 5.136145 47 H 3.481059 4.401210 6.593701 3.918598 5.940818 48 H 4.619231 3.528220 4.881588 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480329 6.441840 0.000000 9 N 9.224360 11.339620 7.628584 0.000000 10 C 1.319565 1.359512 5.768196 10.032853 0.000000 11 C 2.201651 1.320671 5.661015 11.374885 2.088868 12 C 2.435517 3.602599 3.348182 10.005465 3.474979 13 C 3.281342 4.363571 2.969785 10.016404 4.256142 14 C 4.615344 5.856758 2.477451 10.048909 5.712102 15 C 5.708719 6.853053 3.164476 10.350841 6.722528 16 C 4.747854 6.427216 1.301705 8.885668 6.006982 17 C 6.097674 8.073948 2.308074 7.753215 7.414773 18 C 5.302622 7.401911 1.381215 6.860045 6.610465 19 C 8.297984 10.464743 6.488041 1.157927 9.188299 20 C 5.691423 7.916749 2.466481 5.385890 6.925702 21 C 6.608861 8.853410 3.731777 4.830893 7.807588 22 C 7.330427 9.584669 4.877065 3.508253 8.428053 23 C 7.241112 9.463474 5.082471 2.596093 8.246320 24 C 6.413625 8.592227 4.250739 3.508556 7.413882 25 C 5.582855 7.776341 2.869321 4.832105 6.708929 26 C 3.968109 4.256288 4.434194 11.372072 4.565788 27 C 4.310890 4.309626 5.216641 11.585035 4.639621 28 C 5.374826 4.839117 6.565107 12.913738 5.453285 29 C 6.067257 5.297952 7.223641 13.977477 6.132262 30 C 5.829162 5.250738 6.683879 13.809341 6.075882 31 C 4.846880 4.747707 5.348167 12.568948 5.340556 32 H 2.099626 2.152036 6.400923 9.769805 1.080737 33 H 3.229959 2.150793 6.133806 12.303040 3.150014 34 H 3.214708 4.975883 1.978539 8.181332 4.337539 35 H 5.108552 6.101404 3.321216 10.943639 6.142865 36 H 6.974023 8.972874 3.350899 7.706299 8.280142 37 H 6.979178 9.173084 4.068959 5.637104 8.202545 38 H 8.164644 10.402173 5.836392 3.487595 9.234569 39 H 6.665213 8.738577 4.893296 3.488201 7.544661 40 H 5.159764 7.246140 2.520734 5.647900 6.256309 41 H 4.110455 4.391621 4.985144 10.808862 4.448990 42 H 7.003766 6.004661 8.298734 14.987765 6.940101 43 H 6.625943 5.928622 7.431464 14.701763 6.849223 44 H 3.264236 3.971108 4.035033 10.905888 4.128824 45 H 2.521487 4.196608 2.733613 9.136789 3.756163 46 H 5.583321 6.871479 2.968433 9.613107 6.584647 47 H 6.623797 7.853586 3.464594 10.531450 7.699784 48 H 6.029632 6.830789 4.169471 11.308886 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956860 2.518798 1.506663 2.483359 17 C 7.216292 4.762575 4.810636 3.914175 4.677917 18 C 6.680900 4.355692 4.268617 3.669747 4.344309 19 C 10.414678 8.933253 8.936908 8.922544 9.254939 20 C 7.408188 5.334084 5.287158 4.936561 5.475493 21 C 8.397300 6.367011 6.524186 6.143351 6.765272 22 C 9.284207 7.446892 7.594051 7.342827 7.879619 23 C 9.285362 7.636669 7.628388 7.536964 7.918427 24 C 8.402706 6.804475 6.607827 6.599996 6.859480 25 C 7.418259 5.607344 5.350842 5.237085 5.548829 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592860 3.568771 2.536965 3.623760 3.675424 28 C 4.221185 4.698788 3.806975 4.768891 4.683819 29 C 4.521315 5.054416 4.348111 5.121329 5.137440 30 C 4.214175 4.367914 3.843129 4.414491 4.679885 31 C 3.558520 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537731 4.810496 5.840021 34 H 4.348832 2.645263 1.931026 2.509667 3.071932 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138798 5.719143 5.868594 4.950109 5.679090 37 H 8.632663 6.514219 6.807176 6.304171 7.042545 38 H 10.123096 8.306577 8.554143 8.274260 8.860701 39 H 8.657655 7.268987 6.957014 7.080261 7.202164 40 H 6.864941 5.126910 4.638943 4.612771 4.771677 41 H 3.906265 3.820706 2.739666 3.875078 3.819065 42 H 5.344955 6.099436 5.431047 6.173119 6.106523 43 H 4.867298 5.044427 4.688195 5.085134 5.397078 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001377 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758875 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758811 10.319623 6.777512 27 C 4.886750 7.252601 6.585457 10.596485 7.417821 28 C 6.136800 8.537811 7.935504 11.943774 8.799178 29 C 6.574814 8.974337 8.560635 12.967996 9.573817 30 C 5.854490 8.179338 7.946962 12.750333 9.092495 31 C 4.506586 6.813972 6.585663 11.490560 7.752111 32 H 6.802740 8.040504 7.144883 9.018539 7.253459 33 H 5.688130 7.593709 7.199280 11.311403 8.078092 34 H 2.489413 4.245079 3.229228 7.127263 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776281 4.027394 2.685767 4.597589 2.150692 41 H 4.924949 7.180558 6.337318 9.863999 6.984304 42 H 7.639953 10.041080 9.638747 13.993084 10.647233 43 H 6.488288 8.720011 8.631025 13.624695 9.850629 44 H 3.342992 5.069746 4.941469 9.816843 6.063087 45 H 2.571647 3.923342 3.505804 8.053050 4.429480 46 H 2.756881 4.791192 4.174119 8.553928 5.068630 47 H 2.695085 4.494732 4.395859 9.426952 5.581245 48 H 3.437677 5.711745 5.399179 10.229337 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038257 9.086658 9.048549 7.955420 6.740458 27 C 8.739144 9.657214 9.422715 8.216058 7.123675 28 C 10.121052 11.043103 10.790945 9.565946 8.494037 29 C 10.854825 11.875951 11.752528 10.585834 9.433791 30 C 10.305450 11.423960 11.461831 10.391288 9.153607 31 C 8.942488 10.082146 10.175681 9.154092 7.887116 32 H 8.053457 8.508948 8.218419 7.430834 6.913950 33 H 9.089912 10.064519 10.129268 9.234735 8.168148 34 H 5.155126 6.041667 5.872951 4.756769 3.573873 35 H 6.798194 8.069740 8.394608 7.545761 6.169695 36 H 2.924854 4.245391 5.261179 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130278 8.762108 7.500373 6.509245 42 H 11.934126 12.945654 12.796114 11.610050 10.478232 43 H 11.013409 12.183974 12.307549 11.286138 10.016440 44 H 7.009666 8.170436 8.489827 7.732950 6.498099 45 H 5.364787 6.456122 6.741652 6.029202 4.846708 46 H 6.425425 7.411097 7.280396 6.125321 4.893923 47 H 6.780602 7.934265 8.075959 7.110784 5.798527 48 H 7.825696 8.926543 8.915961 7.805390 6.523559 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463555 6.245183 7.015542 7.070513 33 H 3.044797 3.539011 3.907038 3.884091 3.429568 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287384 8.326590 9.605354 10.008499 9.167027 37 H 8.326584 9.166263 10.530226 11.147907 10.474815 38 H 10.060586 10.676153 12.062274 12.863726 12.365124 39 H 8.192043 8.270455 9.572217 10.686533 10.632269 40 H 5.930984 6.198396 7.549228 8.540925 8.353821 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694252 4.800371 5.516670 5.290033 47 H 4.007626 4.731026 5.656757 5.990226 5.435539 48 H 2.667862 3.178203 3.938773 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966292 4.925179 0.000000 35 H 2.796647 7.125229 4.720380 3.515220 0.000000 36 H 7.805756 8.861669 8.518164 5.285762 5.201912 37 H 9.093291 8.518429 9.254990 5.684150 6.805442 38 H 11.009703 9.277475 10.904812 7.065705 8.938837 39 H 9.467732 7.466219 9.520643 5.037337 8.088526 40 H 7.143615 6.519877 7.581234 2.783126 5.628328 41 H 3.371841 5.124931 4.127967 3.185735 4.516325 42 H 3.388286 7.773958 4.646105 6.937072 6.028472 43 H 2.134547 7.863787 3.942479 6.556776 4.534101 44 H 2.799663 5.165072 2.694386 3.631112 2.580061 45 H 4.099121 4.604426 3.798658 2.526055 3.094569 46 H 4.288516 7.319739 6.177155 2.624150 3.062930 47 H 4.442090 8.545833 6.759369 3.894074 2.514813 48 H 3.111743 7.776602 5.647112 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866671 10.172200 7.450046 5.536441 42 H 11.070710 12.230993 13.937771 11.671745 9.566040 43 H 9.655808 11.097068 13.091918 11.581376 9.260961 44 H 5.955785 7.009129 8.973038 8.261362 6.070409 45 H 4.829080 5.474597 7.277570 6.600968 4.538262 46 H 5.804382 6.861048 8.438311 6.353463 4.009303 47 H 5.388495 6.968892 8.867554 7.527558 5.133067 48 H 6.710696 8.105470 9.918250 8.070909 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966492 4.506682 0.000000 45 H 4.552398 7.169195 6.066693 1.778074 0.000000 46 H 3.522740 6.479684 6.126827 4.755437 4.377613 47 H 4.896008 6.910716 6.020188 4.915415 4.848547 48 H 3.518284 5.183662 4.622087 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928010614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000003 -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 3.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2028 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3213 2680. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000036 -0.000002840 -0.000001209 2 9 -0.000000994 -0.000001325 -0.000000278 3 9 0.000001045 0.000002900 0.000000908 4 8 0.000000442 0.000000879 0.000000242 5 7 -0.000001957 0.000000716 0.000000875 6 7 -0.000002076 0.000001424 0.000001047 7 7 -0.000002914 0.000002293 0.000001707 8 7 0.000000520 -0.000001067 -0.000000416 9 7 0.000001300 0.000001228 0.000000140 10 6 -0.000002616 0.000002200 0.000001740 11 6 -0.000002629 0.000001098 0.000001257 12 6 -0.000001374 -0.000000240 0.000000285 13 6 -0.000000093 -0.000000002 0.000000012 14 6 0.000000531 -0.000001106 -0.000000691 15 6 0.000001852 -0.000000877 -0.000000880 16 6 0.000000527 -0.000001575 -0.000000735 17 6 0.000000260 -0.000002605 -0.000001073 18 6 0.000000548 -0.000001506 -0.000000907 19 6 0.000001183 0.000000744 0.000000070 20 6 0.000000594 -0.000000930 -0.000000545 21 6 0.000000215 -0.000001399 -0.000000762 22 6 0.000000285 -0.000000835 -0.000000426 23 6 0.000000967 0.000000194 -0.000000197 24 6 0.000001376 0.000000708 -0.000000201 25 6 0.000001088 0.000000195 -0.000000250 26 6 -0.000000009 0.000000389 0.000000157 27 6 0.000000478 0.000001482 0.000000487 28 6 0.000000534 0.000001842 0.000000621 29 6 0.000000085 0.000001191 0.000000462 30 6 -0.000000443 0.000000103 0.000000167 31 6 -0.000000461 -0.000000276 0.000000042 32 1 -0.000002802 0.000002962 0.000002001 33 1 -0.000002583 0.000000826 0.000001063 34 1 0.000000486 0.000000541 0.000000081 35 1 0.000000107 -0.000001746 -0.000000757 36 1 0.000000019 -0.000003268 -0.000001368 37 1 -0.000000254 -0.000002266 -0.000000842 38 1 0.000000064 -0.000001285 -0.000000521 39 1 0.000001850 0.000001544 0.000000140 40 1 0.000001541 0.000000549 -0.000000171 41 1 0.000000861 0.000002028 0.000000594 42 1 0.000000127 0.000001511 0.000000587 43 1 -0.000000812 -0.000000456 0.000000036 44 1 -0.000001858 -0.000000918 0.000000156 45 1 -0.000001486 -0.000000580 0.000000177 46 1 0.000002270 -0.000000192 -0.000000710 47 1 0.000002290 -0.000001633 -0.000001314 48 1 0.000001952 -0.000000617 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 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 0.000000399 RMS 0.000000071 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= -2.27D-12 DEPred=-1.30D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-8.72919332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46734 0.53266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 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-3.13388 0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000009 0.000004 NO Predicted change in Energy=-9.561667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947472 6.664919 2 9 0 -2.011505 10.803140 2.889737 3 9 0 2.350436 9.529467 -0.057388 4 8 0 1.107025 8.410678 4.442217 5 7 0 1.134168 11.170699 5.057505 6 7 0 2.182718 10.901425 5.860910 7 7 0 2.701736 12.555610 4.412706 8 7 0 -0.483065 7.355946 6.490667 9 7 0 3.712691 4.224994 12.039366 10 6 0 3.095486 11.756038 5.439311 11 6 0 1.462210 12.152986 4.199064 12 6 0 -0.086749 10.392942 5.137924 13 6 0 -0.044993 9.172810 4.182698 14 6 0 -1.330244 8.307954 4.366114 15 6 0 -1.303574 7.079372 3.446958 16 6 0 -1.463251 7.860835 5.798744 17 6 0 -2.194705 7.255941 8.035820 18 6 0 -0.876002 7.013145 7.769668 19 6 0 2.938082 4.698287 11.320499 20 6 0 0.107473 6.424445 8.696818 21 6 0 -0.142990 6.372029 10.074298 22 6 0 0.779606 5.803835 10.938404 23 6 0 1.975768 5.285765 10.427671 24 6 0 2.242401 5.340229 9.055331 25 6 0 1.310172 5.907512 8.199278 26 6 0 0.061080 9.664469 2.744108 27 6 0 1.175293 9.353173 1.965816 28 6 0 1.265841 9.842496 0.671816 29 6 0 0.286643 10.641019 0.103427 30 6 0 -0.829847 10.957619 0.870886 31 6 0 -0.920228 10.467504 2.162852 32 1 0 4.075910 11.808813 5.890948 33 1 0 0.774556 12.537129 3.457957 34 1 0 0.973776 7.975258 5.303786 35 1 0 -2.195500 8.928243 4.118764 36 1 0 -2.751220 7.051435 8.938374 37 1 0 -1.057081 6.792593 10.479345 38 1 0 0.584404 5.766389 12.004040 39 1 0 3.171391 4.937465 8.667879 40 1 0 1.505809 5.947189 7.134013 41 1 0 1.965608 8.736365 2.373617 42 1 0 0.400008 11.002649 -0.911410 43 1 0 -1.629122 11.578432 0.483685 44 1 0 -0.935019 11.038166 4.903700 45 1 0 -0.171301 10.052914 6.171595 46 1 0 -0.415644 6.478940 3.655550 47 1 0 -2.191439 6.465188 3.611189 48 1 0 -1.283114 7.386008 2.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828280 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455293 3.837913 5.507729 2.827902 0.000000 6 N 5.987593 5.140918 6.077553 3.061638 1.348119 7 N 7.641811 5.254067 5.409500 4.441220 2.188838 8 N 2.555509 5.214017 7.458548 2.799463 4.384260 9 N 9.343828 12.639388 13.278728 9.056827 10.180274 10 C 7.260387 5.787028 5.977158 4.017412 2.082106 11 C 6.584055 3.950078 5.078305 3.766981 1.345147 12 C 4.072491 2.987857 5.803165 2.416294 1.449831 13 C 4.022185 2.863022 4.882992 1.405468 2.479369 14 C 2.842627 2.978214 5.882760 2.440620 3.840138 15 C 3.723271 3.831201 5.624517 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957839 4.272144 17 C 1.716959 6.252867 9.556528 5.014859 5.939451 18 C 2.539534 6.282289 8.832020 4.117939 5.355545 19 C 8.188716 11.525858 12.375053 8.027788 9.185386 20 C 3.984517 7.575304 9.555530 4.800609 6.068412 21 C 4.696665 8.645462 10.901268 6.118738 7.058794 22 C 6.071687 9.877469 11.715600 7.007374 7.969562 23 C 6.755366 10.156782 11.317501 6.807749 8.011206 24 C 6.293535 9.271120 10.030106 5.656639 7.155779 25 C 4.977567 7.949335 9.075970 4.519139 6.132116 26 C 5.240825 2.369259 3.620463 2.355752 2.961764 27 C 6.417437 3.621010 2.346358 2.650570 3.586590 28 C 7.575749 4.072224 1.343901 4.036242 4.584292 29 C 7.801854 3.615423 2.349607 4.946973 5.053884 30 C 6.868944 2.344342 3.607701 4.795079 4.629313 31 C 5.549083 1.353477 4.062833 3.679102 3.618569 32 H 8.065732 6.861142 6.599650 4.739242 3.123406 33 H 6.731961 3.330424 4.887441 4.255220 2.134246 34 H 4.165586 4.768276 5.749169 0.974499 3.208929 35 H 2.834425 2.249355 6.202196 3.358447 4.122685 36 H 2.452826 7.156011 10.634438 6.078571 6.864818 37 H 4.417730 8.636989 11.407208 6.614263 7.305186 38 H 6.771102 10.732108 12.757651 8.027862 8.818342 39 H 7.120635 9.729105 9.893975 5.846455 7.485873 40 H 4.918531 7.346131 8.078512 3.670637 5.633388 41 H 6.582504 4.511691 2.585901 2.263259 3.717597 42 H 8.834312 4.505986 2.589167 5.989950 6.016242 43 H 7.291838 2.556634 4.508647 5.761175 5.359276 44 H 4.094779 2.295671 6.138630 3.359553 2.079124 45 H 3.531311 3.836637 6.740429 2.705883 2.048143 46 H 4.207398 4.672467 5.544621 2.582436 5.136146 47 H 3.481067 4.401215 6.593700 3.918597 5.940818 48 H 4.619235 3.528225 4.881587 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480337 6.441846 0.000000 9 N 9.224363 11.339627 7.628583 0.000000 10 C 1.319565 1.359512 5.768204 10.032860 0.000000 11 C 2.201651 1.320671 5.661019 11.374887 2.088868 12 C 2.435517 3.602599 3.348183 10.005460 3.474979 13 C 3.281342 4.363572 2.969785 10.016402 4.256143 14 C 4.615346 5.856758 2.477450 10.048908 5.712103 15 C 5.708720 6.853054 3.164474 10.350838 6.722529 16 C 4.747857 6.427218 1.301705 8.885667 6.006985 17 C 6.097673 8.073944 2.308074 7.753215 7.414772 18 C 5.302626 7.401913 1.381215 6.860045 6.610469 19 C 8.297988 10.464750 6.488041 1.157927 9.188307 20 C 5.691429 7.916754 2.466481 5.385890 6.925709 21 C 6.608857 8.853404 3.731776 4.830893 7.807584 22 C 7.330423 9.584665 4.877064 3.508254 8.428051 23 C 7.241117 9.463481 5.082470 2.596093 8.246328 24 C 6.413641 8.592246 4.250739 3.508555 7.413903 25 C 5.582873 7.776361 2.869322 4.832105 6.708950 26 C 3.968106 4.256286 4.434194 11.372070 4.565785 27 C 4.310887 4.309628 5.216641 11.585034 4.639619 28 C 5.374820 4.839115 6.565107 12.913736 5.453279 29 C 6.067250 5.297944 7.223641 13.977475 6.132253 30 C 5.829155 5.250727 6.683880 13.809339 6.075872 31 C 4.846875 4.747699 5.348167 12.568946 5.340549 32 H 2.099626 2.152036 6.400933 9.769815 1.080737 33 H 3.229959 2.150793 6.133808 12.303041 3.150014 34 H 3.214714 4.975891 1.978539 8.181330 4.337548 35 H 5.108553 6.101402 3.321217 10.943638 6.142865 36 H 6.974020 8.972867 3.350899 7.706300 8.280139 37 H 6.979165 9.173069 4.068957 5.637105 8.202532 38 H 8.164634 10.402162 5.836391 3.487596 9.234560 39 H 6.665237 8.738605 4.893296 3.488200 7.544690 40 H 5.159792 7.246170 2.520736 5.647899 6.256342 41 H 4.110455 4.391628 4.985144 10.808861 4.448992 42 H 7.003757 6.004652 8.298735 14.987763 6.940090 43 H 6.625935 5.928609 7.431465 14.701761 6.849211 44 H 3.264236 3.971108 4.035030 10.905881 4.128824 45 H 2.521488 4.196608 2.733613 9.136782 3.756163 46 H 5.583321 6.871481 2.968430 9.613105 6.584648 47 H 6.623798 7.853587 3.464591 10.531448 7.699785 48 H 6.029631 6.830789 4.169469 11.308884 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435058 2.956858 2.518797 1.506663 2.483360 17 C 7.216285 4.762568 4.810633 3.914175 4.677920 18 C 6.680899 4.355689 4.268616 3.669747 4.344309 19 C 10.414681 8.933249 8.936907 8.922543 9.254937 20 C 7.408190 5.334081 5.287157 4.936561 5.475491 21 C 8.397292 6.367001 6.524180 6.143349 6.765273 22 C 9.284200 7.446882 7.594046 7.342825 7.879619 23 C 9.285365 7.636666 7.628387 7.536963 7.918425 24 C 8.402719 6.804479 6.607829 6.599996 6.859476 25 C 7.418273 5.607349 5.350846 5.237085 5.548825 26 C 3.205117 2.506567 1.523982 2.531170 3.006494 27 C 3.592864 3.568772 2.536965 3.623759 3.675423 28 C 4.221186 4.698788 3.806975 4.768891 4.683819 29 C 4.521310 5.054416 4.348111 5.121330 5.137443 30 C 4.214167 4.367913 3.843129 4.414492 4.679889 31 C 3.558514 3.090518 2.553830 3.112256 3.643531 32 H 3.132467 4.460882 5.181551 6.618734 7.568325 33 H 1.081515 2.856864 3.537733 4.810494 5.840021 34 H 4.348838 2.645264 1.931026 2.509666 3.071928 35 H 4.876911 2.762401 2.165313 1.092981 2.159902 36 H 8.138789 5.719135 5.868591 4.950109 5.679094 37 H 8.632646 6.514203 6.807167 6.304168 7.042547 38 H 10.123084 8.306564 8.554136 8.274258 8.860702 39 H 8.657676 7.268996 6.957020 7.080261 7.202159 40 H 6.864965 5.126923 4.638953 4.612773 4.771671 41 H 3.906273 3.820708 2.739666 3.875077 3.819062 42 H 5.344950 6.099435 5.431046 6.173120 6.106526 43 H 4.867288 5.044426 4.688195 5.085136 5.397083 44 H 2.736064 1.091209 2.188959 2.810562 4.234380 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001379 4.198216 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239790 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715930 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758874 2.487237 3.722142 1.400446 26 C 3.861021 6.236328 5.758810 10.319621 6.777511 27 C 4.886750 7.252600 6.585456 10.596484 7.417821 28 C 6.136800 8.537810 7.935504 11.943773 8.799178 29 C 6.574814 8.974335 8.560634 12.967995 9.573816 30 C 5.854490 8.179336 7.946961 12.750331 9.092494 31 C 4.506585 6.813970 6.585662 11.490558 7.752110 32 H 6.802745 8.040505 7.144890 9.018551 7.253469 33 H 5.688127 7.593700 7.199277 11.311404 8.078092 34 H 2.489413 4.245078 3.229228 7.127262 3.829904 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936595 37 H 4.818106 2.734904 2.724663 4.588571 2.160815 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776282 4.027392 2.685767 4.597589 2.150692 41 H 4.924949 7.180556 6.337318 9.863999 6.984304 42 H 7.639953 10.041079 9.638747 13.993083 10.647232 43 H 6.488288 8.720008 8.631024 13.624694 9.850629 44 H 3.342987 5.069734 4.941462 9.816837 6.063081 45 H 2.571646 3.923335 3.505800 8.053043 4.429475 46 H 2.756881 4.791195 4.174119 8.553925 5.068629 47 H 2.695086 4.494737 4.395859 9.426951 5.581244 48 H 3.437677 5.711747 5.399179 10.229335 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038252 9.086653 9.048548 7.955423 6.740463 27 C 8.739140 9.657210 9.422715 8.216062 7.123680 28 C 10.121048 11.043100 10.790945 9.565951 8.494042 29 C 10.854820 11.875946 11.752527 10.585838 9.433796 30 C 10.305445 11.423955 11.461830 10.391291 9.153611 31 C 8.942483 10.082141 10.175679 9.154095 7.887119 32 H 8.053456 8.508948 8.218431 7.430859 6.913975 33 H 9.089902 10.064511 10.129270 9.234747 8.168160 34 H 5.155123 6.041664 5.872951 4.756772 3.573878 35 H 6.798192 8.069739 8.394607 7.545762 6.169696 36 H 2.924855 4.245392 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130275 8.762107 7.500378 6.509250 42 H 11.934121 12.945650 12.796114 11.610053 10.478237 43 H 11.013404 12.183968 12.307548 11.286141 10.016444 44 H 7.009652 8.170423 8.489820 7.732951 6.498102 45 H 5.364775 6.456111 6.741646 6.029204 4.846712 46 H 6.425425 7.411097 7.280394 6.125317 4.893918 47 H 6.780605 7.934267 8.075957 7.110778 5.798521 48 H 7.825696 8.926543 8.915959 7.805387 6.523556 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533504 5.463552 6.245176 7.015531 7.070502 33 H 3.044799 3.539018 3.907044 3.884091 3.429562 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742966 4.022188 4.969727 5.021709 4.065967 36 H 7.287381 8.326588 9.605352 10.008498 9.167024 37 H 8.326575 9.166256 10.530219 11.147899 10.474807 38 H 10.060579 10.676147 12.062268 12.863719 12.365116 39 H 8.192049 8.270462 9.572224 10.686540 10.632275 40 H 5.930993 6.198405 7.549238 8.540934 8.353829 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746469 3.990460 4.917546 4.969185 4.034989 45 H 3.457247 4.471189 5.688341 6.113775 5.417536 46 H 3.347475 3.694252 4.800372 5.516674 5.290037 47 H 4.007627 4.731025 5.656758 5.990229 5.435543 48 H 2.667863 3.178202 3.938773 4.281111 3.911053 31 32 33 34 35 31 C 0.000000 32 H 6.376457 0.000000 33 H 2.972025 4.165192 0.000000 34 H 4.434412 4.966301 4.925185 0.000000 35 H 2.796647 7.125230 4.720376 3.515219 0.000000 36 H 7.805753 8.861668 8.518152 5.285762 5.201912 37 H 9.093282 8.518418 9.254971 5.684144 6.805439 38 H 11.009695 9.277467 10.904798 7.065700 8.938835 39 H 9.467738 7.466253 9.520662 5.037343 8.088528 40 H 7.143623 6.519913 7.581256 2.783137 5.628330 41 H 3.371841 5.124932 4.127978 3.185735 4.516323 42 H 3.388286 7.773945 4.646104 6.937072 6.028471 43 H 2.134547 7.863775 3.942469 6.556776 4.534101 44 H 2.799665 5.165072 2.694385 3.631112 2.580060 45 H 4.099122 4.604426 3.798658 2.526054 3.094573 46 H 4.288520 7.319741 6.177158 2.624145 3.062930 47 H 4.442093 8.545835 6.759369 3.894070 2.514814 48 H 3.111747 7.776602 5.647114 3.725559 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302277 0.000000 40 H 4.753670 4.298181 4.959722 2.479204 0.000000 41 H 8.257330 8.866664 10.172194 7.450053 5.536451 42 H 11.070708 12.230985 13.937764 11.671752 9.566049 43 H 9.655805 11.097059 13.091910 11.581381 9.260969 44 H 5.955771 7.009109 8.973021 8.261368 6.070419 45 H 4.829071 5.474579 7.277555 6.600973 4.538274 46 H 5.804386 6.861049 8.438312 6.353456 4.009295 47 H 5.388501 6.968898 8.867558 7.527550 5.133056 48 H 6.710699 8.105472 9.918250 8.070905 5.680728 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484779 5.966495 4.506683 0.000000 45 H 4.552397 7.169194 6.066693 1.778073 0.000000 46 H 3.522738 6.479688 6.126832 4.755436 4.377611 47 H 4.896005 6.910719 6.020194 4.915414 4.848548 48 H 3.518279 5.183665 4.622094 4.442299 4.752116 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929208261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000004 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 1356. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000240 -0.000003035 -0.000001249 2 9 -0.000000988 -0.000001315 -0.000000247 3 9 0.000001034 0.000002899 0.000000909 4 8 0.000000415 0.000000837 0.000000253 5 7 -0.000002067 0.000000714 0.000000855 6 7 -0.000001992 0.000001380 0.000001243 7 7 -0.000002938 0.000002019 0.000001707 8 7 0.000000609 -0.000000786 -0.000000761 9 7 0.000001225 0.000001240 0.000000136 10 6 -0.000002666 0.000002347 0.000001630 11 6 -0.000002390 0.000001348 0.000001199 12 6 -0.000001473 -0.000000359 0.000000268 13 6 -0.000000105 0.000000011 -0.000000000 14 6 0.000000527 -0.000001134 -0.000000518 15 6 0.000001885 -0.000000862 -0.000000862 16 6 0.000000346 -0.000001489 -0.000000845 17 6 0.000000011 -0.000002623 -0.000001139 18 6 0.000000341 -0.000001512 -0.000000604 19 6 0.000001116 0.000000831 -0.000000090 20 6 0.000000657 -0.000000921 -0.000000535 21 6 0.000000206 -0.000001498 -0.000000512 22 6 0.000000554 -0.000001011 -0.000000555 23 6 0.000000890 0.000000224 -0.000000187 24 6 0.000001402 0.000000733 0.000000138 25 6 0.000001338 0.000000148 -0.000000269 26 6 -0.000000048 0.000000410 0.000000211 27 6 0.000000541 0.000001498 0.000000438 28 6 0.000000525 0.000001855 0.000000613 29 6 0.000000068 0.000001169 0.000000472 30 6 -0.000000433 0.000000089 0.000000138 31 6 -0.000000471 -0.000000268 0.000000033 32 1 -0.000002836 0.000002928 0.000001998 33 1 -0.000002607 0.000000795 0.000001052 34 1 0.000000528 0.000000573 0.000000096 35 1 0.000000140 -0.000001754 -0.000000751 36 1 0.000000046 -0.000003313 -0.000001365 37 1 -0.000000326 -0.000002284 -0.000000878 38 1 0.000000022 -0.000001317 -0.000000593 39 1 0.000001808 0.000001616 0.000000138 40 1 0.000001526 0.000000610 -0.000000251 41 1 0.000000875 0.000002038 0.000000597 42 1 0.000000120 0.000001501 0.000000590 43 1 -0.000000808 -0.000000469 0.000000036 44 1 -0.000001857 -0.000000866 0.000000117 45 1 -0.000001464 -0.000000565 0.000000187 46 1 0.000002243 -0.000000197 -0.000000729 47 1 0.000002282 -0.000001626 -0.000001316 48 1 0.000001950 -0.000000609 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001253 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 0.000000068 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= 1.05D-11 DEPred=-9.56D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-8.12825062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00479840D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 -0.00000 0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 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2.09759 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 0.00000 0.00000 0.00000 0.00000 1.23695 D6 -0.88287 -0.00000 0.00000 0.00000 0.00000 -0.88286 D7 -2.98105 0.00000 0.00000 0.00000 0.00000 -2.98105 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 0.00000 0.00000 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-0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000026 0.000004 NO Predicted change in Energy=-1.545405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947503 6.664934 2 9 0 -2.011507 10.803131 2.889728 3 9 0 2.350439 9.529457 -0.057388 4 8 0 1.107028 8.410687 4.442223 5 7 0 1.134168 11.170713 5.057492 6 7 0 2.182719 10.901446 5.860899 7 7 0 2.701730 12.555627 4.412687 8 7 0 -0.483061 7.355954 6.490676 9 7 0 3.712673 4.224938 12.039357 10 6 0 3.095483 11.756062 5.439297 11 6 0 1.462206 12.152999 4.199048 12 6 0 -0.086748 10.392955 5.137917 13 6 0 -0.044990 9.172816 4.182699 14 6 0 -1.330241 8.307960 4.366122 15 6 0 -1.303571 7.079374 3.446973 16 6 0 -1.463245 7.860849 5.798754 17 6 0 -2.194696 7.255970 8.035835 18 6 0 -0.875997 7.013160 7.769679 19 6 0 2.938071 4.698246 11.320493 20 6 0 0.107475 6.424448 8.696825 21 6 0 -0.143004 6.371990 10.074301 22 6 0 0.779587 5.803782 10.938403 23 6 0 1.975762 5.285740 10.427670 24 6 0 2.242412 5.340247 9.055336 25 6 0 1.310186 5.907543 8.199286 26 6 0 0.061082 9.664467 2.744107 27 6 0 1.175297 9.353172 1.965817 28 6 0 1.265843 9.842485 0.671813 29 6 0 0.286640 10.640999 0.103418 30 6 0 -0.829851 10.957599 0.870875 31 6 0 -0.920229 10.467494 2.162845 32 1 0 4.075907 11.808843 5.890933 33 1 0 0.774550 12.537134 3.457938 34 1 0 0.973780 7.975271 5.303794 35 1 0 -2.195497 8.928247 4.118769 36 1 0 -2.751211 7.051473 8.938392 37 1 0 -1.057105 6.792529 10.479349 38 1 0 0.584372 5.766302 12.004034 39 1 0 3.171410 4.937504 8.667884 40 1 0 1.505836 5.947251 7.134025 41 1 0 1.965615 8.736371 2.373622 42 1 0 0.400003 11.002621 -0.911421 43 1 0 -1.629130 11.578405 0.483670 44 1 0 -0.935018 11.038176 4.903687 45 1 0 -0.171299 10.052934 6.171591 46 1 0 -0.415641 6.478941 3.655569 47 1 0 -2.191437 6.465192 3.611206 48 1 0 -1.283110 7.386004 2.398800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828273 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660525 4.226025 4.800439 0.000000 5 N 5.455283 3.837915 5.507724 2.827902 0.000000 6 N 5.987584 5.140920 6.077549 3.061639 1.348119 7 N 7.641801 5.254070 5.409499 4.441224 2.188838 8 N 2.555508 5.214020 7.458550 2.799465 4.384271 9 N 9.343829 12.639405 13.278736 9.056838 10.180320 10 C 7.260378 5.787031 5.977157 4.017417 2.082106 11 C 6.584045 3.950082 5.078304 3.766985 1.345147 12 C 4.072482 2.987858 5.803162 2.416294 1.449832 13 C 4.022181 2.863020 4.882992 1.405468 2.479368 14 C 2.842626 2.978211 5.882762 2.440620 3.840137 15 C 3.723276 3.831196 5.624521 2.928123 5.027464 16 C 1.734122 4.173732 7.184903 2.957838 4.272145 17 C 1.716959 6.252865 9.556529 5.014858 5.939451 18 C 2.539534 6.282291 8.832022 4.117941 5.355555 19 C 8.188717 11.525872 12.375059 8.027798 9.185427 20 C 3.984518 7.575310 9.555533 4.800613 6.068432 21 C 4.696665 8.645484 10.901283 6.118755 7.058844 22 C 6.071687 9.877493 11.715615 7.007390 7.969616 23 C 6.755367 10.156795 11.317506 6.807758 8.011242 24 C 6.293536 9.271119 10.030099 5.656634 7.155787 25 C 4.977569 7.949329 9.075960 4.519129 6.132113 26 C 5.240821 2.369259 3.620463 2.355752 2.961763 27 C 6.417436 3.621010 2.346358 2.650570 3.586586 28 C 7.575748 4.072224 1.343901 4.036243 4.584289 29 C 7.801851 3.615424 2.349607 4.946974 5.053884 30 C 6.868939 2.344342 3.607701 4.795080 4.629314 31 C 5.549078 1.353477 4.062834 3.679102 3.618570 32 H 8.065723 6.861144 6.599648 4.739247 3.123405 33 H 6.731951 3.330427 4.887440 4.255223 2.134246 34 H 4.165582 4.768275 5.749170 0.974498 3.208931 35 H 2.834422 2.249351 6.202199 3.358447 4.122684 36 H 2.452826 7.156007 10.634439 6.078570 6.864815 37 H 4.417730 8.637022 11.407232 6.614288 7.305252 38 H 6.771101 10.732139 12.757673 8.027885 8.818412 39 H 7.120636 9.729095 9.893957 5.846442 7.485865 40 H 4.918533 7.346109 8.078488 3.670608 5.633354 41 H 6.582505 4.511692 2.585901 2.263261 3.717591 42 H 8.834309 4.505986 2.589167 5.989951 6.016243 43 H 7.291832 2.556634 4.508647 5.761175 5.359279 44 H 4.094771 2.295671 6.138626 3.359553 2.079123 45 H 3.531300 3.836637 6.740427 2.705884 2.048143 46 H 4.207401 4.672464 5.544628 2.582439 5.136148 47 H 3.481075 4.401207 6.593705 3.918599 5.940818 48 H 4.619240 3.528219 4.881590 3.307312 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480349 6.441858 0.000000 9 N 9.224417 11.339686 7.628585 0.000000 10 C 1.319565 1.359512 5.768217 10.032922 0.000000 11 C 2.201651 1.320671 5.661030 11.374936 2.088868 12 C 2.435518 3.602599 3.348193 10.005494 3.474980 13 C 3.281342 4.363574 2.969790 10.016417 4.256145 14 C 4.615346 5.856760 2.477450 10.048910 5.712105 15 C 5.708721 6.853057 3.164468 10.350824 6.722532 16 C 4.747857 6.427219 1.301705 8.885668 6.006987 17 C 6.097673 8.073943 2.308074 7.753216 7.414771 18 C 5.302637 7.401924 1.381215 6.860046 6.610481 19 C 8.298037 10.464802 6.488042 1.157927 9.188363 20 C 5.691452 7.916777 2.466481 5.385890 6.925733 21 C 6.608912 8.853460 3.731781 4.830892 7.807643 22 C 7.330485 9.584728 4.877068 3.508253 8.428118 23 C 7.241159 9.463525 5.082472 2.596093 8.246375 24 C 6.413652 8.592257 4.250736 3.508556 7.413916 25 C 5.582871 7.776359 2.869317 4.832106 6.708949 26 C 3.968105 4.256288 4.434197 11.372083 4.565787 27 C 4.310883 4.309628 5.216644 11.585044 4.639618 28 C 5.374818 4.839117 6.565109 12.913747 5.453280 29 C 6.067250 5.297949 7.223643 13.977488 6.132256 30 C 5.829157 5.250733 6.683882 13.809353 6.075876 31 C 4.846876 4.747703 5.348170 12.568961 5.340552 32 H 2.099626 2.152036 6.400946 9.769885 1.080737 33 H 3.229959 2.150793 6.133817 12.303085 3.150014 34 H 3.214717 4.975897 1.978542 8.181341 4.337553 35 H 5.108552 6.101402 3.321218 10.943642 6.142866 36 H 6.974018 8.972864 3.350899 7.706301 8.280136 37 H 6.979237 9.173142 4.068966 5.637104 8.202607 38 H 8.164713 10.402245 5.836397 3.487595 9.234646 39 H 6.665230 8.738598 4.893291 3.488201 7.544685 40 H 5.159755 7.246135 2.520725 5.647900 6.256305 41 H 4.110448 4.391625 4.985148 10.808869 4.448989 42 H 7.003758 6.004657 8.298736 14.987776 6.940094 43 H 6.625938 5.928616 7.431466 14.701776 6.849217 44 H 3.264236 3.971106 4.035041 10.905917 4.128823 45 H 2.521488 4.196607 2.733627 9.136819 3.756163 46 H 5.583324 6.871488 2.968422 9.613085 6.584655 47 H 6.623799 7.853589 3.464585 10.531428 7.699789 48 H 6.029630 6.830790 4.169464 11.308869 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827247 3.914047 2.551042 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483359 17 C 7.216285 4.762568 4.810633 3.914174 4.677920 18 C 6.680909 4.355698 4.268620 3.669748 4.344305 19 C 10.414725 8.933280 8.936920 8.922544 9.254923 20 C 7.408211 5.334098 5.287165 4.936561 5.475484 21 C 8.397342 6.367041 6.524202 6.143356 6.765262 22 C 9.284257 7.446924 7.594067 7.342831 7.879606 23 C 9.285403 7.636693 7.628398 7.536964 7.918413 24 C 8.402728 6.804485 6.607828 6.599992 6.859467 25 C 7.418270 5.607346 5.350840 5.237080 5.548819 26 C 3.205120 2.506566 1.523981 2.531170 3.006494 27 C 3.592863 3.568770 2.536965 3.623761 3.675427 28 C 4.221186 4.698787 3.806975 4.768892 4.683821 29 C 4.521314 5.054415 4.348111 5.121329 5.137441 30 C 4.214172 4.367914 3.843128 4.414490 4.679885 31 C 3.558518 3.090518 2.553829 3.112254 3.643528 32 H 3.132467 4.460882 5.181553 6.618736 7.568328 33 H 1.081515 2.856863 3.537734 4.810495 5.840022 34 H 4.348843 2.645266 1.931026 2.509666 3.071928 35 H 4.876911 2.762400 2.165313 1.092981 2.159902 36 H 8.138785 5.719132 5.868590 4.950109 5.679095 37 H 8.632714 6.514258 6.807198 6.304180 7.042537 38 H 10.123157 8.306618 8.554165 8.274266 8.860687 39 H 8.657669 7.268989 6.957010 7.080254 7.202150 40 H 6.864932 5.126895 4.638929 4.612761 4.771668 41 H 3.906270 3.820705 2.739667 3.875081 3.819070 42 H 5.344955 6.099435 5.431046 6.173119 6.106524 43 H 4.867294 5.044427 4.688195 5.085133 5.397077 44 H 2.736061 1.091209 2.188959 2.810562 4.234378 45 H 3.312029 1.091442 2.178589 2.765466 4.188990 46 H 6.001384 4.198217 2.769876 2.164876 1.091994 47 H 6.785707 4.710401 3.502152 2.169643 1.092016 48 H 5.788082 4.239787 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474246 4.227964 0.000000 21 C 4.715935 3.024270 2.501931 3.721214 1.401046 22 C 5.973091 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765107 2.455004 2.421152 25 C 4.155705 3.758879 2.487237 3.722142 1.400446 26 C 3.861021 6.236328 5.758813 10.319633 6.777517 27 C 4.886751 7.252601 6.585459 10.596493 7.417825 28 C 6.136801 8.537810 7.935506 11.943782 8.799182 29 C 6.574814 8.974334 8.560636 12.968005 9.573820 30 C 5.854489 8.179334 7.946963 12.750343 9.092499 31 C 4.506584 6.813968 6.585664 11.490571 7.752115 32 H 6.802746 8.040505 7.144902 9.018613 7.253495 33 H 5.688127 7.593699 7.199285 11.311444 8.078110 34 H 2.489411 4.245077 3.229229 7.127271 3.829908 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818114 2.734895 2.724663 4.588570 2.160815 38 H 6.861878 5.068426 4.649419 2.673550 3.405616 39 H 6.185296 5.879615 4.636446 2.673580 3.405810 40 H 3.776275 4.027400 2.685768 4.597589 2.150692 41 H 4.924951 7.180559 6.337321 9.864006 6.984308 42 H 7.639952 10.041078 9.638749 13.993093 10.647236 43 H 6.488286 8.720006 8.631025 13.624707 9.850634 44 H 3.342988 5.069736 4.941472 9.816870 6.063099 45 H 2.571647 3.923335 3.505812 8.053078 4.429496 46 H 2.756880 4.791194 4.174113 8.553907 5.068618 47 H 2.695086 4.494739 4.395855 9.426932 5.581234 48 H 3.437676 5.711748 5.399176 10.229321 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791963 2.407348 1.386972 0.000000 26 C 8.038271 9.086673 9.048557 7.955419 6.740454 27 C 8.739157 9.657227 9.422722 8.216056 7.123671 28 C 10.121065 11.043116 10.790952 9.565944 8.494032 29 C 10.854839 11.875965 11.752536 10.585832 9.433786 30 C 10.305465 11.423976 11.461840 10.391287 9.153602 31 C 8.942503 10.082163 10.175690 9.154092 7.887112 32 H 8.053517 8.509020 8.218483 7.430874 6.913975 33 H 9.089948 10.064562 10.129303 9.234753 8.168156 34 H 5.155138 6.041679 5.872959 4.756768 3.573869 35 H 6.798201 8.069747 8.394611 7.545759 6.169691 36 H 2.924847 4.245387 5.261182 5.279985 4.283667 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156810 3.409610 3.875934 39 H 3.875706 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326885 9.130290 8.762114 7.500371 6.509241 42 H 11.934140 12.945669 12.796122 11.610047 10.478227 43 H 11.013425 12.183991 12.307559 11.286138 10.016436 44 H 7.009695 8.170468 8.489849 7.732959 6.498101 45 H 5.364820 6.456158 6.741678 6.029213 4.846712 46 H 6.425409 7.411078 7.280377 6.125304 4.893909 47 H 6.780587 7.934246 8.075941 7.110771 5.798518 48 H 7.825687 8.926531 8.915947 7.805376 6.523548 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463551 6.245177 7.015535 7.070507 33 H 3.044800 3.539017 3.907044 3.884095 3.429568 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022190 4.969729 5.021709 4.065965 36 H 7.287380 8.326589 9.605352 10.008496 9.167021 37 H 8.326605 9.166282 10.530246 11.147928 10.474838 38 H 10.060606 10.676171 12.062293 12.863747 12.365146 39 H 8.192036 8.270446 9.572208 10.686525 10.632261 40 H 5.930969 6.198380 7.549213 8.540909 8.353805 41 H 2.150783 1.082290 2.146933 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969183 4.034988 45 H 3.457247 4.471187 5.688340 6.113775 5.417536 46 H 3.347478 3.694259 4.800377 5.516675 5.290035 47 H 4.007626 4.731028 5.656759 5.990226 5.435536 48 H 2.667861 3.178205 3.938774 4.281107 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376460 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966307 4.925188 0.000000 35 H 2.796646 7.125230 4.720375 3.515219 0.000000 36 H 7.805750 8.861665 8.518148 5.285760 5.201910 37 H 9.093313 8.518496 9.255034 5.684166 6.805454 38 H 11.009725 9.277560 10.904866 7.065720 8.938847 39 H 9.467726 7.466249 9.520654 5.037331 8.088521 40 H 7.143600 6.519877 7.581223 2.783108 5.628319 41 H 3.371841 5.124929 4.127975 3.185736 4.516326 42 H 3.388286 7.773949 4.646108 6.937072 6.028471 43 H 2.134547 7.863780 3.942476 6.556776 4.534099 44 H 2.799663 5.165070 2.694381 3.631113 2.580058 45 H 4.099122 4.604426 3.798656 2.526057 3.094572 46 H 4.288518 7.319748 6.177161 2.624145 3.062930 47 H 4.442087 8.545839 6.759368 3.894071 2.514812 48 H 3.111742 7.776603 5.647113 3.725557 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709134 2.464195 0.000000 39 H 6.294401 4.960128 4.302276 0.000000 40 H 4.753683 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866688 10.172216 7.450037 5.536426 42 H 11.070706 12.231013 13.937791 11.671736 9.566025 43 H 9.655802 11.097091 13.091942 11.581369 9.260946 44 H 5.955770 7.009167 8.973078 8.261364 6.070395 45 H 4.829069 5.474639 7.277614 6.600971 4.538248 46 H 5.804386 6.861034 8.438291 6.353445 4.009292 47 H 5.388505 6.968877 8.867532 7.527546 5.133064 48 H 6.710701 8.105465 9.918239 8.070893 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966492 4.506683 0.000000 45 H 4.552395 7.169194 6.066694 1.778074 0.000000 46 H 3.522749 6.479688 6.126829 4.755436 4.377613 47 H 4.896013 6.910715 6.020184 4.915412 4.848548 48 H 3.518286 5.183662 4.622086 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722494 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922446224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000049 0.000002 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 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1108 590. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000177 -0.000002905 -0.000001210 2 9 -0.000001049 -0.000001295 -0.000000302 3 9 0.000000940 0.000002898 0.000000962 4 8 0.000000470 0.000000943 0.000000195 5 7 -0.000002214 0.000000551 0.000001170 6 7 -0.000002271 0.000001653 0.000001098 7 7 -0.000002796 0.000002403 0.000001922 8 7 0.000000732 -0.000000874 -0.000000314 9 7 0.000001355 0.000001293 0.000000168 10 6 -0.000002468 0.000002032 0.000001412 11 6 -0.000002544 0.000000929 0.000001107 12 6 -0.000001102 0.000000073 0.000000293 13 6 -0.000000103 -0.000000255 0.000000204 14 6 0.000000597 -0.000000948 -0.000000663 15 6 0.000001693 -0.000000951 -0.000000942 16 6 0.000000426 -0.000001632 -0.000000592 17 6 0.000000317 -0.000002735 -0.000001189 18 6 0.000000522 -0.000001471 -0.000000950 19 6 0.000001233 0.000000628 0.000000172 20 6 0.000000490 -0.000000892 -0.000000602 21 6 0.000000171 -0.000001391 -0.000000680 22 6 0.000000074 -0.000000682 -0.000000332 23 6 0.000001028 0.000000208 -0.000000242 24 6 0.000001309 0.000000756 -0.000000495 25 6 0.000001274 0.000000076 -0.000000299 26 6 0.000000071 0.000000370 0.000000094 27 6 0.000000433 0.000001401 0.000000570 28 6 0.000000677 0.000001863 0.000000398 29 6 0.000000033 0.000001208 0.000000539 30 6 -0.000000433 0.000000122 0.000000232 31 6 -0.000000476 -0.000000186 -0.000000182 32 1 -0.000002791 0.000002932 0.000002031 33 1 -0.000002641 0.000000919 0.000001018 34 1 0.000000447 0.000000529 0.000000056 35 1 0.000000118 -0.000001772 -0.000000747 36 1 -0.000000013 -0.000003318 -0.000001383 37 1 -0.000000218 -0.000002250 -0.000000824 38 1 0.000000066 -0.000001224 -0.000000470 39 1 0.000001885 0.000001497 0.000000116 40 1 0.000001535 0.000000490 -0.000000136 41 1 0.000000848 0.000001988 0.000000625 42 1 0.000000148 0.000001511 0.000000587 43 1 -0.000000810 -0.000000443 0.000000065 44 1 -0.000001865 -0.000000992 0.000000244 45 1 -0.000001550 -0.000000613 0.000000136 46 1 0.000002328 -0.000000199 -0.000000695 47 1 0.000002348 -0.000001617 -0.000001325 48 1 0.000001955 -0.000000630 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000106 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= 1.27D-11 DEPred=-1.55D-11 R=-8.24D-01 Trust test=-8.24D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.17808774D-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: 0.11055 0.88945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -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 0.000018 0.000004 NO Predicted change in Energy=-3.746669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947468 6.664921 2 9 0 -2.011507 10.803138 2.889733 3 9 0 2.350435 9.529461 -0.057388 4 8 0 1.107023 8.410682 4.442219 5 7 0 1.134171 11.170701 5.057502 6 7 0 2.182718 10.901427 5.860913 7 7 0 2.701747 12.555603 4.412702 8 7 0 -0.483064 7.355955 6.490672 9 7 0 3.712689 4.224984 12.039363 10 6 0 3.095490 11.756034 5.439313 11 6 0 1.462221 12.152983 4.199058 12 6 0 -0.086749 10.392949 5.137920 13 6 0 -0.044994 9.172814 4.182698 14 6 0 -1.330246 8.307960 4.366118 15 6 0 -1.303580 7.079378 3.446963 16 6 0 -1.463251 7.860841 5.798748 17 6 0 -2.194706 7.255938 8.035821 18 6 0 -0.876002 7.013149 7.769671 19 6 0 2.938082 4.698281 11.320497 20 6 0 0.107475 6.424448 8.696820 21 6 0 -0.142998 6.372009 10.074298 22 6 0 0.779597 5.803813 10.938403 23 6 0 1.975769 5.285763 10.427671 24 6 0 2.242412 5.340250 9.055334 25 6 0 1.310183 5.907535 8.199282 26 6 0 0.061079 9.664470 2.744107 27 6 0 1.175292 9.353173 1.965817 28 6 0 1.265840 9.842491 0.671814 29 6 0 0.286640 10.641010 0.103423 30 6 0 -0.829851 10.957611 0.870880 31 6 0 -0.920230 10.467501 2.162848 32 1 0 4.075913 11.808808 5.890953 33 1 0 0.774570 12.537125 3.457947 34 1 0 0.973776 7.975266 5.303791 35 1 0 -2.195501 8.928250 4.118769 36 1 0 -2.751222 7.051427 8.938374 37 1 0 -1.057096 6.792557 10.479345 38 1 0 0.584388 5.766348 12.004036 39 1 0 3.171408 4.937501 8.667883 40 1 0 1.505827 5.947229 7.134019 41 1 0 1.965608 8.736368 2.373619 42 1 0 0.400004 11.002636 -0.911416 43 1 0 -1.629127 11.578421 0.483678 44 1 0 -0.935016 11.038175 4.903691 45 1 0 -0.171304 10.052925 6.171593 46 1 0 -0.415650 6.478944 3.655553 47 1 0 -2.191446 6.465196 3.611195 48 1 0 -1.283121 7.386013 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828286 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455301 3.837919 5.507728 2.827899 0.000000 6 N 5.987597 5.140924 6.077557 3.061637 1.348119 7 N 7.641820 5.254078 5.409497 4.441214 2.188838 8 N 2.555509 5.214017 7.458548 2.799461 4.384257 9 N 9.343828 12.639394 13.278728 9.056830 10.180281 10 C 7.260392 5.787037 5.977162 4.017409 2.082106 11 C 6.584066 3.950089 5.078300 3.766976 1.345147 12 C 4.072501 2.987859 5.803163 2.416294 1.449831 13 C 4.022188 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882761 2.440620 3.840137 15 C 3.723265 3.831195 5.624518 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957838 4.272145 17 C 1.716959 6.252873 9.556529 5.014860 5.939459 18 C 2.539534 6.282292 8.832020 4.117939 5.355548 19 C 8.188716 11.525863 12.375052 8.027790 9.185392 20 C 3.984517 7.575307 9.555529 4.800610 6.068414 21 C 4.696665 8.645473 10.901273 6.118746 7.058813 22 C 6.071687 9.877480 11.715605 7.007380 7.969580 23 C 6.755367 10.156787 11.317500 6.807751 8.011210 24 C 6.293535 9.271118 10.030098 5.656633 7.155768 25 C 4.977567 7.949331 9.075961 4.519130 6.132102 26 C 5.240828 2.369259 3.620463 2.355752 2.961766 27 C 6.417440 3.621010 2.346358 2.650570 3.586589 28 C 7.575752 4.072224 1.343901 4.036242 4.584293 29 C 7.801856 3.615423 2.349607 4.946974 5.053889 30 C 6.868947 2.344342 3.607701 4.795080 4.629319 31 C 5.549087 1.353477 4.062833 3.679102 3.618574 32 H 8.065735 6.861150 6.599656 4.739240 3.123406 33 H 6.731976 3.330436 4.887430 4.255214 2.134246 34 H 4.165586 4.768275 5.749169 0.974498 3.208923 35 H 2.834425 2.249353 6.202199 3.358447 4.122684 36 H 2.452826 7.156017 10.634439 6.078572 6.864828 37 H 4.417731 8.637006 11.407219 6.614275 7.305216 38 H 6.771102 10.732123 12.757660 8.027872 8.818369 39 H 7.120635 9.729098 9.893961 5.846444 7.485851 40 H 4.918531 7.346119 8.078495 3.670617 5.633357 41 H 6.582506 4.511692 2.585901 2.263260 3.717592 42 H 8.834314 4.505986 2.589167 5.989950 6.016247 43 H 7.291841 2.556634 4.508647 5.761175 5.359284 44 H 4.094796 2.295671 6.138625 3.359553 2.079124 45 H 3.531318 3.836636 6.740429 2.705886 2.048142 46 H 4.207392 4.672462 5.544620 2.582439 5.136146 47 H 3.481057 4.401208 6.593702 3.918599 5.940818 48 H 4.619230 3.528217 4.881589 3.307316 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480330 6.441841 0.000000 9 N 9.224368 11.339629 7.628584 0.000000 10 C 1.319565 1.359512 5.768197 10.032862 0.000000 11 C 2.201651 1.320671 5.661016 11.374892 2.088868 12 C 2.435518 3.602599 3.348184 10.005471 3.474979 13 C 3.281342 4.363570 2.969785 10.016406 4.256142 14 C 4.615344 5.856757 2.477451 10.048910 5.712102 15 C 5.708720 6.853052 3.164476 10.350839 6.722528 16 C 4.747854 6.427217 1.301705 8.885668 6.006983 17 C 6.097676 8.073951 2.308074 7.753215 7.414775 18 C 5.302625 7.401913 1.381215 6.860045 6.610467 19 C 8.297991 10.464750 6.488042 1.157927 9.188307 20 C 5.691427 7.916752 2.466481 5.385890 6.925705 21 C 6.608872 8.853421 3.731778 4.830892 7.807599 22 C 7.330438 9.584680 4.877066 3.508253 8.428065 23 C 7.241118 9.463480 5.082471 2.596093 8.246326 24 C 6.413625 8.592225 4.250739 3.508556 7.413881 25 C 5.582853 7.776338 2.869320 4.832105 6.708926 26 C 3.968109 4.256288 4.434194 11.372073 4.565789 27 C 4.310890 4.309625 5.216641 11.585036 4.639621 28 C 5.374826 4.839116 6.565107 12.913738 5.453285 29 C 6.067258 5.297952 7.223641 13.977478 6.132263 30 C 5.829164 5.250739 6.683879 13.809343 6.075883 31 C 4.846881 4.747708 5.348167 12.568950 5.340557 32 H 2.099626 2.152036 6.400924 9.769814 1.080737 33 H 3.229959 2.150793 6.133807 12.303046 3.150014 34 H 3.214707 4.975882 1.978538 8.181333 4.337539 35 H 5.108551 6.101403 3.321216 10.943639 6.142865 36 H 6.974025 8.972877 3.350899 7.706300 8.280145 37 H 6.979192 9.173100 4.068961 5.637104 8.202561 38 H 8.164659 10.402189 5.836394 3.487595 9.234585 39 H 6.665209 8.738571 4.893295 3.488201 7.544655 40 H 5.159754 7.246129 2.520732 5.647900 6.256298 41 H 4.110454 4.391618 4.985144 10.808862 4.448988 42 H 7.003767 6.004661 8.298734 14.987766 6.940102 43 H 6.625944 5.928624 7.431464 14.701765 6.849225 44 H 3.264236 3.971108 4.035036 10.905895 4.128824 45 H 2.521487 4.196608 2.733615 9.136796 3.756163 46 H 5.583322 6.871479 2.968433 9.613105 6.584648 47 H 6.623797 7.853586 3.464594 10.531447 7.699784 48 H 6.029632 6.830788 4.169471 11.308885 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216295 4.762578 4.810637 3.914175 4.677916 18 C 6.680902 4.355695 4.268618 3.669748 4.344309 19 C 10.414684 8.933258 8.936910 8.922545 9.254937 20 C 7.408192 5.334087 5.287160 4.936562 5.475492 21 C 8.397310 6.367020 6.524190 6.143353 6.765271 22 C 9.284218 7.446900 7.594055 7.342828 7.879617 23 C 9.285368 7.636674 7.628390 7.536964 7.918426 24 C 8.402705 6.804476 6.607825 6.599995 6.859479 25 C 7.418256 5.607342 5.350840 5.237084 5.548829 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592859 3.568771 2.536965 3.623760 3.675424 28 C 4.221184 4.698788 3.806975 4.768891 4.683818 29 C 4.521315 5.054416 4.348111 5.121329 5.137439 30 C 4.214176 4.367914 3.843129 4.414491 4.679883 31 C 3.558521 3.090518 2.553830 3.112255 3.643526 32 H 3.132467 4.460882 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537731 4.810495 5.840019 34 H 4.348831 2.645263 1.931026 2.509668 3.071933 35 H 4.876913 2.762399 2.165313 1.092981 2.159902 36 H 8.138802 5.719147 5.868595 4.950109 5.679089 37 H 8.632678 6.514232 6.807183 6.304173 7.042544 38 H 10.123111 8.306588 8.554149 8.274262 8.860699 39 H 8.657650 7.268985 6.957011 7.080259 7.202164 40 H 6.864931 5.126903 4.638937 4.612769 4.771678 41 H 3.906263 3.820706 2.739667 3.875079 3.819067 42 H 5.344956 6.099436 5.431047 6.173119 6.106522 43 H 4.867300 5.044428 4.688195 5.085134 5.397075 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001377 4.198217 2.769875 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169643 1.092016 48 H 5.788080 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861022 6.236331 5.758812 10.319624 6.777513 27 C 4.886750 7.252602 6.585457 10.596485 7.417821 28 C 6.136800 8.537811 7.935504 11.943774 8.799179 29 C 6.574814 8.974337 8.560635 12.967997 9.573817 30 C 5.854490 8.179339 7.946963 12.750334 9.092496 31 C 4.506586 6.813974 6.585664 11.490562 7.752112 32 H 6.802741 8.040506 7.144885 9.018548 7.253463 33 H 5.688130 7.593713 7.199282 11.311409 8.078096 34 H 2.489412 4.245079 3.229228 7.127264 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488736 1.079879 2.209929 6.601514 2.936596 37 H 4.818110 2.734901 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776279 4.027395 2.685768 4.597589 2.150692 41 H 4.924950 7.180558 6.337318 9.863999 6.984304 42 H 7.639953 10.041081 9.638748 13.993085 10.647233 43 H 6.488288 8.720012 8.631026 13.624697 9.850631 44 H 3.342994 5.069751 4.941473 9.816850 6.063092 45 H 2.571648 3.923345 3.505808 8.053056 4.429485 46 H 2.756881 4.791190 4.174118 8.553926 5.068629 47 H 2.695085 4.494731 4.395858 9.426950 5.581244 48 H 3.437676 5.711744 5.399179 10.229336 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086662 9.048550 7.955418 6.740456 27 C 8.739147 9.657217 9.422715 8.216055 7.123672 28 C 10.121055 11.043106 10.790945 9.565943 8.494034 29 C 10.854829 11.875954 11.752529 10.585831 9.433788 30 C 10.305455 11.423965 11.461832 10.391286 9.153604 31 C 8.942493 10.082151 10.175682 9.154091 7.887114 32 H 8.053469 8.508961 8.218426 7.430833 6.913947 33 H 9.089922 10.064529 10.129274 9.234734 8.168145 34 H 5.155129 6.041669 5.872952 4.756767 3.573871 35 H 6.798195 8.069741 8.394608 7.545760 6.169694 36 H 2.924853 4.245390 5.261180 5.279980 4.283661 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130280 8.762107 7.500370 6.509241 42 H 11.934130 12.945658 12.796115 11.610047 10.478229 43 H 11.013414 12.183978 12.307551 11.286137 10.016438 44 H 7.009676 8.170446 8.489833 7.732951 6.498099 45 H 5.364797 6.456133 6.741658 6.029204 4.846708 46 H 6.425423 7.411094 7.280394 6.125321 4.893923 47 H 6.780599 7.934261 8.075957 7.110785 5.798528 48 H 7.825695 8.926542 8.915959 7.805390 6.523559 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463555 6.245184 7.015543 7.070515 33 H 3.044796 3.539008 3.907036 3.884091 3.429569 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022190 4.969730 5.021710 4.065967 36 H 7.287385 8.326591 9.605355 10.008500 9.167028 37 H 8.326590 9.166269 10.530232 11.147914 10.474822 38 H 10.060591 10.676157 12.062279 12.863731 12.365130 39 H 8.192039 8.270450 9.572212 10.686528 10.632265 40 H 5.930978 6.198389 7.549222 8.540918 8.353815 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917541 4.969181 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694253 4.800370 5.516669 5.290031 47 H 4.007626 4.731026 5.656757 5.990225 5.435536 48 H 2.667861 3.178204 3.938772 4.281106 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966292 4.925178 0.000000 35 H 2.796647 7.125229 4.720380 3.515220 0.000000 36 H 7.805757 8.861671 8.518168 5.285762 5.201912 37 H 9.093298 8.518445 9.255004 5.684154 6.805445 38 H 11.009709 9.277492 10.904826 7.065708 8.938839 39 H 9.467729 7.466212 9.520638 5.037333 8.088525 40 H 7.143609 6.519866 7.581225 2.783119 5.628326 41 H 3.371841 5.124930 4.127965 3.185736 4.516326 42 H 3.388286 7.773959 4.646104 6.937072 6.028472 43 H 2.134547 7.863789 3.942480 6.556776 4.534101 44 H 2.799662 5.165072 2.694385 3.631112 2.580060 45 H 4.099121 4.604426 3.798658 2.526055 3.094568 46 H 4.288515 7.319741 6.177154 2.624152 3.062930 47 H 4.442088 8.545834 6.759368 3.894075 2.514813 48 H 3.111740 7.776603 5.647110 3.725564 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959721 2.479204 0.000000 41 H 8.257331 8.866675 10.172203 7.450040 5.536434 42 H 11.070711 12.230999 13.937776 11.671740 9.566034 43 H 9.655810 11.097075 13.091925 11.581372 9.260955 44 H 5.955790 7.009143 8.973051 8.261361 6.070404 45 H 4.829083 5.474610 7.277583 6.600966 4.538257 46 H 5.804381 6.861045 8.438308 6.353463 4.009304 47 H 5.388493 6.968888 8.867549 7.527560 5.133070 48 H 6.710695 8.105470 9.918248 8.070909 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966491 4.506682 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522742 6.479682 6.126825 4.755437 4.377614 47 H 4.896010 6.910714 6.020185 4.915415 4.848547 48 H 3.518286 5.183660 4.622084 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926519873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000037 -0.000005 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 3.33D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000059 -0.000002919 -0.000001221 2 9 -0.000000988 -0.000001326 -0.000000288 3 9 0.000001032 0.000002898 0.000000904 4 8 0.000000460 0.000000869 0.000000216 5 7 -0.000002078 0.000000770 0.000000853 6 7 -0.000002048 0.000001397 0.000001206 7 7 -0.000002980 0.000002204 0.000001783 8 7 0.000000651 -0.000000916 -0.000000627 9 7 0.000001301 0.000001236 0.000000136 10 6 -0.000002586 0.000002239 0.000001580 11 6 -0.000002461 0.000001178 0.000001163 12 6 -0.000001418 -0.000000235 0.000000295 13 6 -0.000000122 -0.000000062 0.000000051 14 6 0.000000545 -0.000001085 -0.000000590 15 6 0.000001802 -0.000000875 -0.000000891 16 6 0.000000397 -0.000001544 -0.000000700 17 6 0.000000141 -0.000002604 -0.000001163 18 6 0.000000425 -0.000001532 -0.000000717 19 6 0.000001106 0.000000783 0.000000041 20 6 0.000000619 -0.000000924 -0.000000581 21 6 0.000000169 -0.000001445 -0.000000572 22 6 0.000000328 -0.000000884 -0.000000460 23 6 0.000001008 0.000000188 -0.000000219 24 6 0.000001369 0.000000735 -0.000000090 25 6 0.000001273 0.000000153 -0.000000326 26 6 0.000000030 0.000000392 0.000000135 27 6 0.000000465 0.000001470 0.000000499 28 6 0.000000549 0.000001846 0.000000612 29 6 0.000000085 0.000001189 0.000000456 30 6 -0.000000437 0.000000113 0.000000172 31 6 -0.000000476 -0.000000259 0.000000033 32 1 -0.000002811 0.000002939 0.000002023 33 1 -0.000002582 0.000000819 0.000001078 34 1 0.000000483 0.000000545 0.000000070 35 1 0.000000128 -0.000001761 -0.000000757 36 1 0.000000033 -0.000003292 -0.000001369 37 1 -0.000000274 -0.000002278 -0.000000866 38 1 0.000000030 -0.000001287 -0.000000536 39 1 0.000001854 0.000001574 0.000000113 40 1 0.000001538 0.000000579 -0.000000188 41 1 0.000000855 0.000002024 0.000000600 42 1 0.000000123 0.000001507 0.000000586 43 1 -0.000000824 -0.000000453 0.000000039 44 1 -0.000001837 -0.000000932 0.000000186 45 1 -0.000001491 -0.000000573 0.000000179 46 1 0.000002286 -0.000000199 -0.000000717 47 1 0.000002317 -0.000001628 -0.000001326 48 1 0.000001951 -0.000000629 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 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 0.000000084 RMS 0.000000020 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= -2.05D-11 DEPred=-3.75D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.20383522D-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: 0.84497 0.15503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 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D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 -0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.712672D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947475 6.664922 2 9 0 -2.011506 10.803139 2.889734 3 9 0 2.350434 9.529461 -0.057389 4 8 0 1.107024 8.410680 4.442218 5 7 0 1.134170 11.170700 5.057503 6 7 0 2.182718 10.901427 5.860912 7 7 0 2.701743 12.555606 4.412704 8 7 0 -0.483064 7.355951 6.490670 9 7 0 3.712689 4.224985 12.039363 10 6 0 3.095488 11.756036 5.439313 11 6 0 1.462217 12.152985 4.199061 12 6 0 -0.086749 10.392947 5.137921 13 6 0 -0.044994 9.172812 4.182698 14 6 0 -1.330245 8.307957 4.366116 15 6 0 -1.303578 7.079376 3.446962 16 6 0 -1.463251 7.860840 5.798747 17 6 0 -2.194704 7.255943 8.035822 18 6 0 -0.876002 7.013149 7.769670 19 6 0 2.938082 4.698281 11.320497 20 6 0 0.107474 6.424448 8.696819 21 6 0 -0.142997 6.372012 10.074297 22 6 0 0.779598 5.803815 10.938403 23 6 0 1.975768 5.285763 10.427670 24 6 0 2.242410 5.340247 9.055333 25 6 0 1.310181 5.907532 8.199281 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175292 9.353172 1.965816 28 6 0 1.265840 9.842491 0.671814 29 6 0 0.286640 10.641012 0.103424 30 6 0 -0.829849 10.957613 0.870882 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075912 11.808811 5.890952 33 1 0 0.774565 12.537127 3.457950 34 1 0 0.973775 7.975262 5.303788 35 1 0 -2.195501 8.928248 4.118767 36 1 0 -2.751220 7.051437 8.938377 37 1 0 -1.057095 6.792561 10.479344 38 1 0 0.584390 5.766353 12.004036 39 1 0 3.171406 4.937496 8.667882 40 1 0 1.505825 5.947224 7.134018 41 1 0 1.965607 8.736365 2.373618 42 1 0 0.400005 11.002638 -0.911414 43 1 0 -1.629125 11.578424 0.483680 44 1 0 -0.935016 11.038172 4.903694 45 1 0 -0.171303 10.052921 6.171593 46 1 0 -0.415648 6.478942 3.655553 47 1 0 -2.191443 6.465192 3.611194 48 1 0 -1.283119 7.386010 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828282 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455295 3.837916 5.507729 2.827901 0.000000 6 N 5.987592 5.140921 6.077557 3.061638 1.348119 7 N 7.641814 5.254074 5.409501 4.441217 2.188838 8 N 2.555509 5.214017 7.458548 2.799462 4.384259 9 N 9.343829 12.639392 13.278728 9.056829 10.180279 10 C 7.260388 5.787033 5.977163 4.017411 2.082106 11 C 6.584059 3.950085 5.078304 3.766979 1.345147 12 C 4.072495 2.987858 5.803164 2.416294 1.449831 13 C 4.022186 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882760 2.440620 3.840138 15 C 3.723269 3.831198 5.624517 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252870 9.556528 5.014859 5.939454 18 C 2.539534 6.282290 8.832019 4.117939 5.355546 19 C 8.188716 11.525861 12.375052 8.027789 9.185390 20 C 3.984517 7.575306 9.555529 4.800609 6.068413 21 C 4.696665 8.645471 10.901273 6.118745 7.058810 22 C 6.071687 9.877478 11.715605 7.007379 7.969577 23 C 6.755367 10.156785 11.317500 6.807750 8.011209 24 C 6.293536 9.271117 10.030099 5.656633 7.155769 25 C 4.977568 7.949331 9.075962 4.519131 6.132103 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650569 3.586590 28 C 7.575750 4.072224 1.343901 4.036242 4.584293 29 C 7.801854 3.615423 2.349607 4.946973 5.053887 30 C 6.868945 2.344342 3.607701 4.795079 4.629317 31 C 5.549085 1.353477 4.062833 3.679102 3.618572 32 H 8.065731 6.861147 6.599657 4.739242 3.123406 33 H 6.731968 3.330432 4.887436 4.255217 2.134246 34 H 4.165585 4.768275 5.749169 0.974498 3.208926 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156013 10.634438 6.078571 6.864821 37 H 4.417730 8.637003 11.407218 6.614273 7.305211 38 H 6.771101 10.732120 12.757659 8.027871 8.818364 39 H 7.120636 9.729097 9.893962 5.846445 7.485853 40 H 4.918532 7.346120 8.078497 3.670619 5.633360 41 H 6.582504 4.511691 2.585901 2.263259 3.717595 42 H 8.834312 4.505986 2.589167 5.989950 6.016246 43 H 7.291839 2.556634 4.508647 5.761175 5.359281 44 H 4.094787 2.295671 6.138627 3.359554 2.079124 45 H 3.531312 3.836636 6.740429 2.705885 2.048143 46 H 4.207396 4.672464 5.544620 2.582437 5.136146 47 H 3.481063 4.401212 6.593701 3.918598 5.940818 48 H 4.619233 3.528221 4.881588 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480333 6.441844 0.000000 9 N 9.224367 11.339629 7.628584 0.000000 10 C 1.319565 1.359512 5.768201 10.032862 0.000000 11 C 2.201651 1.320671 5.661018 11.374891 2.088868 12 C 2.435518 3.602599 3.348184 10.005467 3.474979 13 C 3.281343 4.363572 2.969785 10.016405 4.256143 14 C 4.615345 5.856758 2.477450 10.048909 5.712103 15 C 5.708720 6.853054 3.164474 10.350838 6.722529 16 C 4.747855 6.427217 1.301705 8.885668 6.006984 17 C 6.097672 8.073946 2.308074 7.753215 7.414771 18 C 5.302625 7.401912 1.381215 6.860045 6.610467 19 C 8.297991 10.464751 6.488041 1.157927 9.188308 20 C 5.691428 7.916753 2.466481 5.385890 6.925707 21 C 6.608870 8.853419 3.731778 4.830893 7.807598 22 C 7.330437 9.584678 4.877066 3.508254 8.428064 23 C 7.241118 9.463481 5.082471 2.596093 8.246328 24 C 6.413627 8.592229 4.250738 3.508555 7.413886 25 C 5.582856 7.776342 2.869320 4.832105 6.708930 26 C 3.968108 4.256288 4.434194 11.372072 4.565788 27 C 4.310890 4.309628 5.216641 11.585035 4.639622 28 C 5.374825 4.839119 6.565107 12.913737 5.453285 29 C 6.067256 5.297951 7.223641 13.977477 6.132261 30 C 5.829161 5.250736 6.683880 13.809341 6.075880 31 C 4.846879 4.747705 5.348167 12.568949 5.340554 32 H 2.099626 2.152036 6.400928 9.769816 1.080737 33 H 3.229959 2.150793 6.133808 12.303045 3.150014 34 H 3.214711 4.975887 1.978539 8.181332 4.337544 35 H 5.108552 6.101403 3.321217 10.943639 6.142866 36 H 6.974020 8.972870 3.350899 7.706301 8.280139 37 H 6.979189 9.173095 4.068961 5.637104 8.202557 38 H 8.164656 10.402186 5.836394 3.487595 9.234582 39 H 6.665212 8.738577 4.893294 3.488200 7.544661 40 H 5.159759 7.246136 2.520732 5.647899 6.256305 41 H 4.110456 4.391625 4.985143 10.808861 4.448992 42 H 7.003764 6.004660 8.298734 14.987765 6.940099 43 H 6.625941 5.928620 7.431464 14.701764 6.849220 44 H 3.264236 3.971108 4.035034 10.905891 4.128824 45 H 2.521488 4.196608 2.733615 9.136791 3.756163 46 H 5.583322 6.871481 2.968431 9.613104 6.584649 47 H 6.623797 7.853587 3.464591 10.531446 7.699785 48 H 6.029632 6.830790 4.169470 11.308883 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216289 4.762572 4.810635 3.914174 4.677918 18 C 6.680900 4.355692 4.268617 3.669747 4.344308 19 C 10.414684 8.933255 8.936909 8.922544 9.254936 20 C 7.408191 5.334085 5.287159 4.936561 5.475491 21 C 8.397307 6.367016 6.524188 6.143352 6.765271 22 C 9.284215 7.446896 7.594053 7.342827 7.879617 23 C 9.285367 7.636671 7.628389 7.536964 7.918425 24 C 8.402707 6.804475 6.607825 6.599995 6.859478 25 C 7.418258 5.607341 5.350840 5.237084 5.548828 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592862 3.568772 2.536965 3.623760 3.675424 28 C 4.221186 4.698788 3.806975 4.768891 4.683818 29 C 4.521314 5.054416 4.348111 5.121329 5.137440 30 C 4.214173 4.367914 3.843129 4.414491 4.679886 31 C 3.558519 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460882 5.181552 6.618733 7.568325 33 H 1.081515 2.856864 3.537732 4.810495 5.840021 34 H 4.348835 2.645264 1.931026 2.509667 3.071930 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138793 5.719139 5.868592 4.950109 5.679092 37 H 8.632673 6.514227 6.807180 6.304173 7.042544 38 H 10.123107 8.306583 8.554147 8.274261 8.860698 39 H 8.657654 7.268984 6.957011 7.080259 7.202162 40 H 6.864936 5.126904 4.638938 4.612769 4.771676 41 H 3.906268 3.820707 2.739666 3.875078 3.819064 42 H 5.344955 6.099436 5.431046 6.173119 6.106523 43 H 4.867296 5.044427 4.688195 5.085134 5.397079 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188990 46 H 6.001378 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402286 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319623 6.777512 27 C 4.886750 7.252601 6.585457 10.596485 7.417821 28 C 6.136800 8.537810 7.935504 11.943774 8.799178 29 C 6.574814 8.974336 8.560634 12.967996 9.573817 30 C 5.854490 8.179337 7.946962 12.750333 9.092495 31 C 4.506585 6.813971 6.585663 11.490561 7.752111 32 H 6.802742 8.040503 7.144886 9.018550 7.253465 33 H 5.688129 7.593706 7.199280 11.311408 8.078094 34 H 2.489412 4.245078 3.229228 7.127264 3.829904 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936596 37 H 4.818109 2.734901 2.724663 4.588571 2.160816 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636446 2.673580 3.405810 40 H 3.776279 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863999 6.984304 42 H 7.639953 10.041079 9.638747 13.993084 10.647233 43 H 6.488288 8.720010 8.631025 13.624696 9.850630 44 H 3.342991 5.069742 4.941468 9.816846 6.063088 45 H 2.571646 3.923339 3.505804 8.053052 4.429481 46 H 2.756881 4.791193 4.174119 8.553924 5.068629 47 H 2.695085 4.494734 4.395858 9.426949 5.581243 48 H 3.437676 5.711746 5.399179 10.229335 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086660 9.048549 7.955418 6.740456 27 C 8.739146 9.657216 9.422715 8.216055 7.123673 28 C 10.121054 11.043105 10.790945 9.565944 8.494035 29 C 10.854827 11.875952 11.752528 10.585832 9.433789 30 C 10.305453 11.423963 11.461831 10.391286 9.153605 31 C 8.942491 10.082149 10.175681 9.154090 7.887114 32 H 8.053468 8.508961 8.218429 7.430838 6.913953 33 H 9.089918 10.064525 10.129273 9.234736 8.168147 34 H 5.155128 6.041669 5.872952 4.756767 3.573871 35 H 6.798195 8.069741 8.394608 7.545760 6.169694 36 H 2.924852 4.245390 5.261180 5.279980 4.283662 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130280 8.762107 7.500371 6.509242 42 H 11.934128 12.945656 12.796114 11.610047 10.478230 43 H 11.013412 12.183976 12.307550 11.286137 10.016438 44 H 7.009670 8.170440 8.489828 7.732949 6.498097 45 H 5.364792 6.456127 6.741654 6.029201 4.846706 46 H 6.425422 7.411094 7.280393 6.125319 4.893921 47 H 6.780599 7.934261 8.075956 7.110782 5.798526 48 H 7.825694 8.926541 8.915958 7.805388 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463556 6.245183 7.015541 7.070511 33 H 3.044798 3.539013 3.907041 3.884092 3.429567 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969728 5.021709 4.065967 36 H 7.287382 8.326589 9.605353 10.008498 9.167025 37 H 8.326588 9.166267 10.530230 11.147911 10.474820 38 H 10.060589 10.676156 12.062277 12.863729 12.365128 39 H 8.192040 8.270451 9.572213 10.686530 10.632265 40 H 5.930979 6.198390 7.549223 8.540920 8.353816 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694252 4.800370 5.516671 5.290033 47 H 4.007626 4.731025 5.656757 5.990227 5.435540 48 H 2.667862 3.178203 3.938773 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966297 4.925181 0.000000 35 H 2.796647 7.125230 4.720379 3.515220 0.000000 36 H 7.805754 8.861666 8.518159 5.285762 5.201911 37 H 9.093295 8.518442 9.254998 5.684153 6.805444 38 H 11.009707 9.277490 10.904821 7.065708 8.938839 39 H 9.467729 7.466220 9.520642 5.037334 8.088525 40 H 7.143610 6.519874 7.581229 2.783120 5.628326 41 H 3.371841 5.124933 4.127971 3.185735 4.516324 42 H 3.388286 7.773956 4.646106 6.937072 6.028471 43 H 2.134547 7.863785 3.942476 6.556776 4.534101 44 H 2.799663 5.165071 2.694385 3.631112 2.580060 45 H 4.099122 4.604426 3.798658 2.526056 3.094570 46 H 4.288517 7.319741 6.177156 2.624147 3.062930 47 H 4.442091 8.545835 6.759369 3.894072 2.514814 48 H 3.111744 7.776604 5.647113 3.725561 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294395 4.960129 4.302276 0.000000 40 H 4.753675 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866674 10.172202 7.450042 5.536435 42 H 11.070709 12.230996 13.937774 11.671741 9.566035 43 H 9.655807 11.097072 13.091922 11.581372 9.260957 44 H 5.955780 7.009136 8.973044 8.261359 6.070404 45 H 4.829075 5.474604 7.277577 6.600964 4.538256 46 H 5.804384 6.861045 8.438308 6.353460 4.009302 47 H 5.388498 6.968889 8.867549 7.527556 5.133067 48 H 6.710698 8.105470 9.918248 8.070907 5.680731 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966493 4.506682 0.000000 45 H 4.552398 7.169195 6.066693 1.778074 0.000000 46 H 3.522739 6.479684 6.126828 4.755436 4.377612 47 H 4.896008 6.910717 6.020190 4.915415 4.848547 48 H 3.518283 5.183662 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927676671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000002 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3261 2996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2429 2174. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000172 -0.000003030 -0.000001250 2 9 -0.000000985 -0.000001304 -0.000000273 3 9 0.000001040 0.000002902 0.000000904 4 8 0.000000422 0.000000860 0.000000252 5 7 -0.000002091 0.000000836 0.000000748 6 7 -0.000001949 0.000001394 0.000001386 7 7 -0.000003063 0.000002039 0.000001685 8 7 0.000000629 -0.000000757 -0.000000682 9 7 0.000001241 0.000001251 0.000000139 10 6 -0.000002593 0.000002267 0.000001612 11 6 -0.000002416 0.000001322 0.000001142 12 6 -0.000001475 -0.000000353 0.000000285 13 6 -0.000000116 -0.000000036 -0.000000001 14 6 0.000000557 -0.000001081 -0.000000542 15 6 0.000001846 -0.000000866 -0.000000882 16 6 0.000000363 -0.000001515 -0.000000799 17 6 0.000000078 -0.000002661 -0.000001156 18 6 0.000000376 -0.000001526 -0.000000598 19 6 0.000001234 0.000000734 0.000000042 20 6 0.000000649 -0.000000922 -0.000000520 21 6 0.000000197 -0.000001467 -0.000000610 22 6 0.000000335 -0.000000879 -0.000000487 23 6 0.000000911 0.000000224 -0.000000204 24 6 0.000001392 0.000000741 -0.000000105 25 6 0.000001255 0.000000168 -0.000000281 26 6 0.000000014 0.000000400 0.000000146 27 6 0.000000488 0.000001502 0.000000480 28 6 0.000000532 0.000001839 0.000000633 29 6 0.000000097 0.000001172 0.000000447 30 6 -0.000000460 0.000000105 0.000000166 31 6 -0.000000475 -0.000000297 0.000000042 32 1 -0.000002825 0.000002920 0.000002005 33 1 -0.000002559 0.000000782 0.000001103 34 1 0.000000512 0.000000570 0.000000094 35 1 0.000000137 -0.000001759 -0.000000754 36 1 0.000000036 -0.000003324 -0.000001379 37 1 -0.000000277 -0.000002291 -0.000000871 38 1 0.000000044 -0.000001305 -0.000000547 39 1 0.000001846 0.000001576 0.000000136 40 1 0.000001532 0.000000575 -0.000000209 41 1 0.000000860 0.000002042 0.000000592 42 1 0.000000123 0.000001508 0.000000582 43 1 -0.000000819 -0.000000457 0.000000035 44 1 -0.000001858 -0.000000897 0.000000149 45 1 -0.000001466 -0.000000560 0.000000187 46 1 0.000002259 -0.000000198 -0.000000722 47 1 0.000002295 -0.000001625 -0.000001320 48 1 0.000001953 -0.000000619 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 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 0.000000279 RMS 0.000000051 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 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.80256938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00479837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 0.00000 0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09759 0.00000 0.00000 -0.00000 -0.00000 2.09759 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11259 D5 1.23694 0.00000 0.00000 -0.00001 -0.00001 1.23693 D6 -0.88287 -0.00000 0.00000 -0.00001 -0.00001 -0.88288 D7 -2.98105 0.00000 0.00000 -0.00001 -0.00001 -2.98106 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 -0.00000 0.00000 -0.00001 -0.00001 3.08471 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00746 D11 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0.00000 0.00793 D84 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11652 -0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D92 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 -0.00000 -3.11092 D102 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-0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.103788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963079 7.947407 6.664899 2 9 0 -2.011509 10.803150 2.889737 3 9 0 2.350428 9.529465 -0.057388 4 8 0 1.107014 8.410677 4.442215 5 7 0 1.134179 11.170685 5.057516 6 7 0 2.182716 10.901400 5.860935 7 7 0 2.701781 12.555558 4.412717 8 7 0 -0.483066 7.355964 6.490670 9 7 0 3.712712 4.225049 12.039373 10 6 0 3.095505 11.755989 5.439336 11 6 0 1.462250 12.152956 4.199068 12 6 0 -0.086749 10.392946 5.137925 13 6 0 -0.045000 9.172813 4.182698 14 6 0 -1.330256 8.307964 4.366115 15 6 0 -1.303598 7.079390 3.446949 16 6 0 -1.463260 7.860832 5.798741 17 6 0 -2.194722 7.255881 8.035800 18 6 0 -0.876009 7.013133 7.769661 19 6 0 2.938101 4.698332 11.320503 20 6 0 0.107474 6.424450 8.696814 21 6 0 -0.142993 6.372028 10.074293 22 6 0 0.779608 5.803848 10.938402 23 6 0 1.975781 5.285798 10.427672 24 6 0 2.242419 5.340269 9.055334 25 6 0 1.310184 5.907538 8.199278 26 6 0 0.061074 9.664474 2.744109 27 6 0 1.175285 9.353175 1.965817 28 6 0 1.265835 9.842497 0.671816 29 6 0 0.286638 10.641022 0.103427 30 6 0 -0.829851 10.957625 0.870886 31 6 0 -0.920232 10.467511 2.162852 32 1 0 4.075926 11.808750 5.890981 33 1 0 0.774611 12.537105 3.457950 34 1 0 0.973769 7.975265 5.303789 35 1 0 -2.195509 8.928261 4.118774 36 1 0 -2.751242 7.051342 8.938344 37 1 0 -1.057092 6.792577 10.479338 38 1 0 0.584403 5.766397 12.004037 39 1 0 3.171416 4.937519 8.667885 40 1 0 1.505824 5.947219 7.134014 41 1 0 1.965599 8.736366 2.373618 42 1 0 0.400003 11.002651 -0.911410 43 1 0 -1.629125 11.578440 0.483686 44 1 0 -0.935009 11.038180 4.903695 45 1 0 -0.171313 10.052918 6.171596 46 1 0 -0.415669 6.478952 3.655530 47 1 0 -2.191465 6.465208 3.611181 48 1 0 -1.283145 7.386033 2.398779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828313 0.000000 3 F 8.713519 5.416116 0.000000 4 O 4.660537 4.226027 4.800436 0.000000 5 N 5.455340 3.837929 5.507732 2.827894 0.000000 6 N 5.987625 5.140933 6.077572 3.061634 1.348120 7 N 7.641860 5.254094 5.409485 4.441192 2.188838 8 N 2.555509 5.214014 7.458542 2.799454 4.384234 9 N 9.343827 12.639381 13.278715 9.056818 10.180227 10 C 7.260424 5.787050 5.977166 4.017395 2.082106 11 C 6.584111 3.950104 5.078285 3.766958 1.345147 12 C 4.072541 2.987862 5.803164 2.416294 1.449831 13 C 4.022204 2.863023 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723242 3.831190 5.624514 2.928128 5.027463 16 C 1.734123 4.173741 7.184901 2.957838 4.272147 17 C 1.716959 6.252891 9.556529 5.014865 5.939482 18 C 2.539534 6.282296 8.832016 4.117937 5.355541 19 C 8.188715 11.525851 12.375039 8.027778 9.185341 20 C 3.984517 7.575305 9.555522 4.800603 6.068390 21 C 4.696666 8.645463 10.901262 6.118735 7.058777 22 C 6.071687 9.877468 11.715592 7.007368 7.969535 23 C 6.755366 10.156777 11.317489 6.807740 8.011165 24 C 6.293534 9.271114 10.030091 5.656626 7.155732 25 C 4.977566 7.949332 9.075957 4.519126 6.132076 26 C 5.240842 2.369259 3.620463 2.355751 2.961770 27 C 6.417447 3.621010 2.346358 2.650568 3.586592 28 C 7.575759 4.072224 1.343901 4.036241 4.584298 29 C 7.801868 3.615423 2.349607 4.946973 5.053896 30 C 6.868964 2.344342 3.607701 4.795079 4.629328 31 C 5.549106 1.353477 4.062833 3.679102 3.618583 32 H 8.065762 6.861163 6.599665 4.739226 3.123406 33 H 6.732027 3.330454 4.887402 4.255195 2.134246 34 H 4.165594 4.768277 5.749169 0.974499 3.208908 35 H 2.834430 2.249355 6.202202 3.358447 4.122685 36 H 2.452827 7.156041 10.634440 6.078578 6.864861 37 H 4.417732 8.636993 11.407205 6.614262 7.305180 38 H 6.771103 10.732106 12.757645 8.027857 8.818319 39 H 7.120633 9.729097 9.893956 5.846440 7.485817 40 H 4.918528 7.346127 8.078496 3.670620 5.633343 41 H 6.582509 4.511691 2.585901 2.263258 3.717591 42 H 8.834325 4.505986 2.589167 5.989949 6.016256 43 H 7.291861 2.556634 4.508647 5.761175 5.359295 44 H 4.094849 2.295673 6.138621 3.359553 2.079125 45 H 3.531358 3.836634 6.740431 2.705889 2.048142 46 H 4.207370 4.672455 5.544608 2.582441 5.136143 47 H 3.481019 4.401205 6.593698 3.918601 5.940817 48 H 4.619210 3.528207 4.881589 3.307323 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480299 6.441810 0.000000 9 N 9.224296 11.339543 7.628584 0.000000 10 C 1.319565 1.359512 5.768162 10.032771 0.000000 11 C 2.201651 1.320671 5.660992 11.374827 2.088868 12 C 2.435517 3.602599 3.348170 10.005440 3.474979 13 C 3.281343 4.363562 2.969777 10.016392 4.256138 14 C 4.615341 5.856752 2.477451 10.048911 5.712096 15 C 5.708720 6.853043 3.164491 10.350864 6.722522 16 C 4.747849 6.427214 1.301705 8.885668 6.006977 17 C 6.097689 8.073973 2.308075 7.753214 7.414790 18 C 5.302608 7.401900 1.381215 6.860045 6.610448 19 C 8.297923 10.464671 6.488041 1.157927 9.188222 20 C 5.691390 7.916716 2.466481 5.385889 6.925663 21 C 6.608822 8.853374 3.731774 4.830893 7.807544 22 C 7.330377 9.584618 4.877063 3.508253 8.427995 23 C 7.241056 9.463412 5.082471 2.596093 8.246251 24 C 6.413574 8.592165 4.250742 3.508556 7.413816 25 C 5.582814 7.776294 2.869325 4.832105 6.708877 26 C 3.968118 4.256284 4.434188 11.372060 4.565792 27 C 4.310901 4.309613 5.216635 11.585023 4.639622 28 C 5.374840 4.839110 6.565102 12.913725 5.453292 29 C 6.067274 5.297957 7.223636 13.977464 6.132276 30 C 5.829178 5.250751 6.683875 13.809329 6.075898 31 C 4.846893 4.747717 5.348163 12.568937 5.340568 32 H 2.099626 2.152036 6.400886 9.769706 1.080737 33 H 3.229959 2.150792 6.133789 12.302989 3.150014 34 H 3.214690 4.975853 1.978532 8.181322 4.337512 35 H 5.108548 6.101404 3.321214 10.943636 6.142863 36 H 6.974048 8.972912 3.350899 7.706297 8.280171 37 H 6.979142 9.173056 4.068954 5.637104 8.202509 38 H 8.164592 10.402122 5.836389 3.487595 9.234509 39 H 6.665161 8.738508 4.893300 3.488201 7.544589 40 H 5.159730 7.246096 2.520742 5.647900 6.256263 41 H 4.110462 4.391597 4.985137 10.808849 4.448982 42 H 7.003783 6.004667 8.298730 14.987752 6.940116 43 H 6.625959 5.928642 7.431460 14.701751 6.849242 44 H 3.264235 3.971113 4.035028 10.905868 4.128827 45 H 2.521485 4.196609 2.733598 9.136767 3.756163 46 H 5.583321 6.871461 2.968453 9.613139 6.584636 47 H 6.623795 7.853577 3.464611 10.531478 7.699777 48 H 6.029637 6.830781 4.169484 11.308911 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339659 1.550137 0.000000 14 C 4.754993 2.547381 1.559964 0.000000 15 C 5.827236 3.914049 2.551043 1.534592 0.000000 16 C 5.435062 2.956867 2.518800 1.506664 2.483358 17 C 7.216322 4.762604 4.810647 3.914175 4.677906 18 C 6.680896 4.355697 4.268617 3.669748 4.344314 19 C 10.414624 8.933230 8.936897 8.922546 9.254961 20 C 7.408166 5.334076 5.287153 4.936562 5.475505 21 C 8.397274 6.366999 6.524177 6.143349 6.765283 22 C 9.284170 7.446874 7.594040 7.342825 7.879634 23 C 9.285316 7.636649 7.628378 7.536965 7.918447 24 C 8.402660 6.804459 6.607819 6.600000 6.859502 25 C 7.418225 5.607333 5.350837 5.237089 5.548849 26 C 3.205112 2.506568 1.523982 2.531170 3.006489 27 C 3.592845 3.568771 2.536965 3.623760 3.675421 28 C 4.221174 4.698788 3.806975 4.768891 4.683814 29 C 4.521314 5.054417 4.348112 5.121329 5.137433 30 C 4.214183 4.367916 3.843129 4.414491 4.679877 31 C 3.558528 3.090520 2.553831 3.112255 3.643521 32 H 3.132467 4.460881 5.181547 6.618725 7.568317 33 H 1.081515 2.856865 3.537723 4.810495 5.840011 34 H 4.348808 2.645258 1.931025 2.509671 3.071946 35 H 4.876916 2.762398 2.165313 1.092981 2.159902 36 H 8.138841 5.719181 5.868608 4.950109 5.679074 37 H 8.632644 6.514208 6.807167 6.304166 7.042550 38 H 10.123058 8.306557 8.554131 8.274258 8.860714 39 H 8.657604 7.268971 6.957007 7.080267 7.202190 40 H 6.864909 5.126904 4.638941 4.612779 4.771699 41 H 3.906241 3.820705 2.739666 3.875078 3.819065 42 H 5.344956 6.099437 5.431047 6.173119 6.106515 43 H 4.867313 5.044429 4.688196 5.085134 5.397068 44 H 2.736070 1.091209 2.188960 2.810568 4.234382 45 H 3.312032 1.091441 2.178590 2.765461 4.188991 46 H 6.001362 4.198218 2.769872 2.164876 1.091994 47 H 6.785700 4.710404 3.502152 2.169644 1.092016 48 H 5.788073 4.239789 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430110 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024276 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939357 3.765106 2.455004 2.421152 25 C 4.155710 3.758872 2.487237 3.722142 1.400446 26 C 3.861023 6.236339 5.758811 10.319612 6.777508 27 C 4.886750 7.252605 6.585454 10.596473 7.417815 28 C 6.136800 8.537815 7.935502 11.943762 8.799173 29 C 6.574816 8.974345 8.560635 12.967984 9.573812 30 C 5.854493 8.179350 7.946964 12.750322 9.092492 31 C 4.506589 6.813986 6.585665 11.490550 7.752108 32 H 6.802731 8.040515 7.144860 9.018447 7.253412 33 H 5.688137 7.593746 7.199282 11.311357 8.078077 34 H 2.489414 4.245083 3.229226 7.127253 3.829897 35 H 2.120821 4.259101 4.328714 9.803629 5.703617 36 H 3.488736 1.079879 2.209928 6.601512 2.936595 37 H 4.818104 2.734910 2.724662 4.588571 2.160815 38 H 6.861872 5.068433 4.649419 2.673550 3.405616 39 H 6.185303 5.879607 4.636446 2.673580 3.405810 40 H 3.776285 4.027389 2.685768 4.597589 2.150692 41 H 4.924947 7.180558 6.337314 9.863987 6.984296 42 H 7.639955 10.041088 9.638747 13.993072 10.647228 43 H 6.488292 8.720025 8.631028 13.624685 9.850628 44 H 3.343007 5.069787 4.941482 9.816826 6.063087 45 H 2.571652 3.923373 3.505810 8.053030 4.429473 46 H 2.756881 4.791181 4.174127 8.553958 5.068649 47 H 2.695082 4.494710 4.395862 9.426979 5.581258 48 H 3.437676 5.711735 5.399184 10.229360 6.521021 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386971 0.000000 26 C 8.038249 9.086648 9.048539 7.955412 6.740454 27 C 8.739135 9.657204 9.422704 8.216049 7.123669 28 C 10.121044 11.043093 10.790935 9.565937 8.494030 29 C 10.854818 11.875941 11.752518 10.585826 9.433786 30 C 10.305444 11.423951 11.461822 10.391281 9.153603 31 C 8.942482 10.082138 10.175672 9.154086 7.887113 32 H 8.053404 8.508879 8.218338 7.430755 6.913889 33 H 9.089894 10.064490 10.129230 9.234697 8.168120 34 H 5.155118 6.041657 5.872942 4.756761 3.573867 35 H 6.798187 8.069734 8.394605 7.545762 6.169697 36 H 2.924861 4.245395 5.261178 5.279973 4.283653 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409612 3.875935 39 H 3.875708 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326864 9.130267 8.762096 7.500363 6.509236 42 H 11.934119 12.945644 12.796104 11.610041 10.478227 43 H 11.013404 12.183965 12.307541 11.286133 10.016438 44 H 7.009661 8.170424 8.489813 7.732939 6.498095 45 H 5.364774 6.456105 6.741635 6.029189 4.846700 46 H 6.425442 7.411119 7.280424 6.125351 4.893948 47 H 6.780615 7.934283 8.075983 7.110810 5.798549 48 H 7.825706 8.926557 8.915981 7.805414 6.523580 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533513 5.463559 6.245194 7.015559 7.070532 33 H 3.044784 3.538984 3.907014 3.884079 3.429570 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742969 4.022192 4.969733 5.021714 4.065971 36 H 7.287396 8.326596 9.605360 10.008510 9.167043 37 H 8.326575 9.166254 10.530218 11.147899 10.474808 38 H 10.060574 10.676141 12.062263 12.863715 12.365113 39 H 8.192036 8.270446 9.572208 10.686526 10.632263 40 H 5.930982 6.198391 7.549224 8.540922 8.353820 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746464 3.990453 4.917538 4.969178 4.034984 45 H 3.457248 4.471191 5.688343 6.113776 5.417536 46 H 3.347466 3.694243 4.800358 5.516656 5.290019 47 H 4.007624 4.731024 5.656754 5.990222 5.435533 48 H 2.667859 3.178205 3.938771 4.281100 3.911036 31 32 33 34 35 31 C 0.000000 32 H 6.376477 0.000000 33 H 2.972034 4.165192 0.000000 34 H 4.434413 4.966264 4.925157 0.000000 35 H 2.796650 7.125225 4.720387 3.515221 0.000000 36 H 7.805774 8.861692 8.518214 5.285767 5.201915 37 H 9.093283 8.518385 9.254979 5.684140 6.805432 38 H 11.009693 9.277403 10.904783 7.065694 8.938829 39 H 9.467727 7.466133 9.520599 5.037330 8.088530 40 H 7.143615 6.519823 7.581208 2.783123 5.628334 41 H 3.371840 5.124927 4.127935 3.185735 4.516327 42 H 3.388286 7.773978 4.646093 6.937072 6.028477 43 H 2.134547 7.863809 3.942490 6.556777 4.534105 44 H 2.799661 5.165073 2.694394 3.631109 2.580062 45 H 4.099121 4.604425 3.798662 2.526053 3.094560 46 H 4.288506 7.319728 6.177137 2.624167 3.062930 47 H 4.442085 8.545825 6.759365 3.894085 2.514815 48 H 3.111732 7.776602 5.647100 3.725579 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304726 0.000000 38 H 4.709149 2.464196 0.000000 39 H 6.294385 4.960129 4.302277 0.000000 40 H 4.753663 4.298181 4.959722 2.479204 0.000000 41 H 8.257332 8.866661 10.172188 7.450036 5.536434 42 H 11.070720 12.230985 13.937759 11.671737 9.566037 43 H 9.655828 11.097061 13.091908 11.581370 9.260962 44 H 5.955835 7.009125 8.973024 8.261351 6.070409 45 H 4.829119 5.474584 7.277551 6.600955 4.538260 46 H 5.804366 6.861060 8.438333 6.353495 4.009330 47 H 5.388466 6.968898 8.867571 7.527588 5.133090 48 H 6.710681 8.105474 9.918263 8.070937 5.680756 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484771 5.966487 4.506680 0.000000 45 H 4.552400 7.169196 6.066692 1.778073 0.000000 46 H 3.522734 6.479669 6.126814 4.755438 4.377618 47 H 4.896009 6.910711 6.020182 4.915419 4.848546 48 H 3.518290 5.183654 4.622073 4.442294 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358990 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931214479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000057 -0.000010 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 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2966 891. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2423 621. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 -0.000000023 -0.000002864 -0.000001297 2 9 -0.000000886 -0.000001394 -0.000000247 3 9 0.000001133 0.000002877 0.000000834 4 8 0.000000496 0.000000735 0.000000199 5 7 -0.000001668 0.000000661 0.000000874 6 7 -0.000002184 0.000001255 0.000000813 7 7 -0.000002633 0.000002169 0.000001628 8 7 0.000000501 -0.000001125 -0.000000339 9 7 0.000001337 0.000001222 0.000000156 10 6 -0.000002827 0.000002433 0.000001884 11 6 -0.000002695 0.000001222 0.000001470 12 6 -0.000001629 -0.000000383 0.000000335 13 6 -0.000000127 0.000000245 -0.000000044 14 6 0.000000481 -0.000001240 -0.000000687 15 6 0.000001948 -0.000000774 -0.000000809 16 6 0.000000537 -0.000001509 -0.000000757 17 6 0.000000297 -0.000002575 -0.000001140 18 6 0.000000548 -0.000001561 -0.000000815 19 6 0.000000998 0.000000842 -0.000000015 20 6 0.000000673 -0.000000949 -0.000000679 21 6 0.000000178 -0.000001405 -0.000000731 22 6 0.000000543 -0.000001022 -0.000000452 23 6 0.000000996 0.000000202 -0.000000289 24 6 0.000001419 0.000000690 0.000000163 25 6 0.000000999 0.000000250 -0.000000254 26 6 -0.000000165 0.000000410 0.000000246 27 6 0.000000606 0.000001468 0.000000362 28 6 0.000000406 0.000001860 0.000000797 29 6 0.000000068 0.000001209 0.000000410 30 6 -0.000000362 0.000000087 0.000000140 31 6 -0.000000559 -0.000000224 0.000000165 32 1 -0.000002807 0.000002980 0.000001986 33 1 -0.000002632 0.000000809 0.000000968 34 1 0.000000473 0.000000542 0.000000094 35 1 0.000000090 -0.000001700 -0.000000797 36 1 0.000000046 -0.000003256 -0.000001345 37 1 -0.000000307 -0.000002264 -0.000000879 38 1 0.000000049 -0.000001303 -0.000000563 39 1 0.000001803 0.000001607 0.000000138 40 1 0.000001527 0.000000607 -0.000000182 41 1 0.000000872 0.000002018 0.000000580 42 1 0.000000105 0.000001505 0.000000607 43 1 -0.000000793 -0.000000471 0.000000033 44 1 -0.000001843 -0.000000863 0.000000088 45 1 -0.000001450 -0.000000558 0.000000176 46 1 0.000002265 -0.000000209 -0.000000727 47 1 0.000002255 -0.000001652 -0.000001314 48 1 0.000001941 -0.000000604 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 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 0.000000324 RMS 0.000000069 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= 4.41D-11 DEPred=-1.10D-11 R=-4.00D+00 Trust test=-4.00D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.09903510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22965 0.77035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 -0.00000 0.00000 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 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.084485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947457 6.664917 2 9 0 -2.011508 10.803141 2.889733 3 9 0 2.350433 9.529460 -0.057388 4 8 0 1.107021 8.410681 4.442219 5 7 0 1.134174 11.170699 5.057504 6 7 0 2.182718 10.901423 5.860917 7 7 0 2.701756 12.555592 4.412702 8 7 0 -0.483064 7.355959 6.490673 9 7 0 3.712693 4.224993 12.039365 10 6 0 3.095494 11.756026 5.439316 11 6 0 1.462229 12.152977 4.199057 12 6 0 -0.086748 10.392950 5.137921 13 6 0 -0.044995 9.172815 4.182698 14 6 0 -1.330248 8.307962 4.366118 15 6 0 -1.303585 7.079381 3.446962 16 6 0 -1.463253 7.860841 5.798748 17 6 0 -2.194709 7.255927 8.035818 18 6 0 -0.876003 7.013147 7.769670 19 6 0 2.938085 4.698288 11.320498 20 6 0 0.107475 6.424449 8.696820 21 6 0 -0.143000 6.372006 10.074297 22 6 0 0.779596 5.803811 10.938402 23 6 0 1.975771 5.285769 10.427671 24 6 0 2.242417 5.340261 9.055335 25 6 0 1.310186 5.907544 8.199283 26 6 0 0.061078 9.664470 2.744108 27 6 0 1.175291 9.353173 1.965817 28 6 0 1.265838 9.842491 0.671814 29 6 0 0.286639 10.641010 0.103423 30 6 0 -0.829851 10.957612 0.870881 31 6 0 -0.920231 10.467503 2.162849 32 1 0 4.075917 11.808797 5.890957 33 1 0 0.774581 12.537119 3.457943 34 1 0 0.973774 7.975267 5.303791 35 1 0 -2.195503 8.928254 4.118771 36 1 0 -2.751226 7.051411 8.938369 37 1 0 -1.057102 6.792548 10.479343 38 1 0 0.584385 5.766343 12.004035 39 1 0 3.171416 4.937517 8.667885 40 1 0 1.505833 5.947241 7.134020 41 1 0 1.965606 8.736367 2.373619 42 1 0 0.400003 11.002636 -0.911416 43 1 0 -1.629127 11.578422 0.483678 44 1 0 -0.935013 11.038178 4.903691 45 1 0 -0.171305 10.052926 6.171593 46 1 0 -0.415655 6.478946 3.655550 47 1 0 -2.191451 6.465200 3.611194 48 1 0 -1.283128 7.386018 2.398790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828292 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660531 4.226026 4.800438 0.000000 5 N 5.455311 3.837922 5.507728 2.827898 0.000000 6 N 5.987603 5.140926 6.077561 3.061637 1.348120 7 N 7.641829 5.254082 5.409493 4.441209 2.188838 8 N 2.555509 5.214016 7.458546 2.799460 4.384253 9 N 9.343828 12.639393 13.278726 9.056828 10.180274 10 C 7.260400 5.787040 5.977162 4.017407 2.082106 11 C 6.584077 3.950093 5.078294 3.766972 1.345147 12 C 4.072510 2.987859 5.803163 2.416294 1.449831 13 C 4.022192 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882761 2.440620 3.840137 15 C 3.723260 3.831193 5.624518 2.928125 5.027464 16 C 1.734123 4.173737 7.184902 2.957838 4.272145 17 C 1.716959 6.252877 9.556529 5.014861 5.939466 18 C 2.539534 6.282293 8.832019 4.117939 5.355548 19 C 8.188716 11.525862 12.375050 8.027788 9.185385 20 C 3.984517 7.575307 9.555528 4.800608 6.068411 21 C 4.696665 8.645475 10.901274 6.118746 7.058813 22 C 6.071687 9.877481 11.715605 7.007380 7.969578 23 C 6.755367 10.156786 11.317498 6.807749 8.011204 24 C 6.293535 9.271116 10.030094 5.656629 7.155758 25 C 4.977567 7.949329 9.075958 4.519126 6.132092 26 C 5.240831 2.369259 3.620463 2.355752 2.961767 27 C 6.417441 3.621010 2.346358 2.650569 3.586589 28 C 7.575753 4.072224 1.343901 4.036242 4.584293 29 C 7.801859 3.615423 2.349607 4.946973 5.053890 30 C 6.868951 2.344342 3.607701 4.795079 4.629321 31 C 5.549091 1.353477 4.062833 3.679102 3.618576 32 H 8.065742 6.861153 6.599658 4.739238 3.123406 33 H 6.731988 3.330441 4.887420 4.255209 2.134246 34 H 4.165588 4.768275 5.749169 0.974499 3.208920 35 H 2.834426 2.249353 6.202200 3.358447 4.122684 36 H 2.452826 7.156023 10.634440 6.078574 6.864837 37 H 4.417731 8.637009 11.407221 6.614277 7.305220 38 H 6.771102 10.732124 12.757661 8.027873 8.818369 39 H 7.120635 9.729094 9.893955 5.846439 7.485837 40 H 4.918531 7.346116 8.078490 3.670611 5.633343 41 H 6.582507 4.511691 2.585901 2.263259 3.717591 42 H 8.834317 4.505986 2.589167 5.989950 6.016249 43 H 7.291846 2.556634 4.508647 5.761175 5.359287 44 H 4.094808 2.295672 6.138623 3.359553 2.079124 45 H 3.531328 3.836635 6.740429 2.705887 2.048142 46 H 4.207387 4.672460 5.544618 2.582440 5.136145 47 H 3.481048 4.401206 6.593702 3.918599 5.940818 48 H 4.619225 3.528213 4.881590 3.307318 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480324 6.441834 0.000000 9 N 9.224357 11.339615 7.628585 0.000000 10 C 1.319565 1.359512 5.768190 10.032847 0.000000 11 C 2.201651 1.320671 5.661011 11.374882 2.088868 12 C 2.435517 3.602599 3.348181 10.005467 3.474979 13 C 3.281343 4.363569 2.969784 10.016405 4.256142 14 C 4.615344 5.856756 2.477451 10.048910 5.712101 15 C 5.708721 6.853050 3.164479 10.350843 6.722527 16 C 4.747853 6.427217 1.301705 8.885668 6.006982 17 C 6.097680 8.073957 2.308075 7.753215 7.414780 18 C 5.302623 7.401912 1.381215 6.860045 6.610464 19 C 8.297981 10.464737 6.488042 1.157927 9.188293 20 C 5.691421 7.916747 2.466481 5.385890 6.925698 21 C 6.608870 8.853419 3.731778 4.830893 7.807596 22 C 7.330434 9.584676 4.877066 3.508253 8.428059 23 C 7.241108 9.463469 5.082471 2.596093 8.246314 24 C 6.413611 8.592209 4.250739 3.508556 7.413864 25 C 5.582840 7.776324 2.869321 4.832106 6.708910 26 C 3.968112 4.256287 4.434193 11.372072 4.565790 27 C 4.310892 4.309621 5.216639 11.585034 4.639621 28 C 5.374829 4.839114 6.565106 12.913736 5.453286 29 C 6.067262 5.297953 7.223640 13.977476 6.132266 30 C 5.829167 5.250742 6.683878 13.809341 6.075887 31 C 4.846884 4.747710 5.348166 12.568949 5.340560 32 H 2.099626 2.152036 6.400916 9.769797 1.080737 33 H 3.229959 2.150793 6.133803 12.303038 3.150014 34 H 3.214705 4.975876 1.978537 8.181331 4.337534 35 H 5.108550 6.101404 3.321216 10.943639 6.142864 36 H 6.974032 8.972887 3.350899 7.706300 8.280152 37 H 6.979194 9.173104 4.068961 5.637104 8.202563 38 H 8.164657 10.402188 5.836394 3.487595 9.234582 39 H 6.665191 8.738549 4.893295 3.488201 7.544632 40 H 5.159737 7.246110 2.520733 5.647900 6.256278 41 H 4.110456 4.391612 4.985142 10.808859 4.448987 42 H 7.003771 6.004662 8.298733 14.987764 6.940106 43 H 6.625948 5.928629 7.431463 14.701764 6.849229 44 H 3.264235 3.971109 4.035035 10.905893 4.128825 45 H 2.521486 4.196608 2.733613 9.136793 3.756163 46 H 5.583323 6.871475 2.968437 9.613112 6.584646 47 H 6.623797 7.853584 3.464597 10.531453 7.699783 48 H 6.029634 6.830786 4.169474 11.308890 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827242 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956862 2.518798 1.506663 2.483359 17 C 7.216303 4.762585 4.810640 3.914175 4.677913 18 C 6.680902 4.355697 4.268618 3.669748 4.344309 19 C 10.414675 8.933255 8.936909 8.922545 9.254942 20 C 7.408188 5.334087 5.287159 4.936562 5.475494 21 C 8.397311 6.367022 6.524191 6.143353 6.765272 22 C 9.284216 7.446901 7.594055 7.342828 7.879619 23 C 9.285360 7.636671 7.628388 7.536965 7.918430 24 C 8.402692 6.804470 6.607822 6.599996 6.859484 25 C 7.418245 5.607337 5.350837 5.237084 5.548834 26 C 3.205116 2.506567 1.523982 2.531170 3.006492 27 C 3.592854 3.568770 2.536965 3.623761 3.675424 28 C 4.221180 4.698787 3.806975 4.768891 4.683818 29 C 4.521314 5.054416 4.348111 5.121329 5.137437 30 C 4.214177 4.367915 3.843129 4.414491 4.679881 31 C 3.558523 3.090519 2.553830 3.112254 3.643525 32 H 3.132467 4.460881 5.181551 6.618731 7.568324 33 H 1.081515 2.856864 3.537728 4.810495 5.840017 34 H 4.348826 2.645262 1.931026 2.509668 3.071936 35 H 4.876914 2.762399 2.165313 1.092981 2.159902 36 H 8.138812 5.719155 5.868598 4.950109 5.679085 37 H 8.632683 6.514236 6.807185 6.304174 7.042543 38 H 10.123111 8.306590 8.554150 8.274262 8.860700 39 H 8.657633 7.268977 6.957007 7.080260 7.202170 40 H 6.864916 5.126895 4.638932 4.612769 4.771684 41 H 3.906256 3.820705 2.739666 3.875079 3.819067 42 H 5.344955 6.099436 5.431047 6.173119 6.106520 43 H 4.867303 5.044428 4.688195 5.085134 5.397073 44 H 2.736066 1.091209 2.188959 2.810565 4.234380 45 H 3.312030 1.091442 2.178590 2.765463 4.188991 46 H 6.001373 4.198218 2.769874 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169644 1.092016 48 H 5.788078 4.239788 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861022 6.236333 5.758812 10.319623 6.777512 27 C 4.886750 7.252603 6.585457 10.596483 7.417820 28 C 6.136800 8.537813 7.935504 11.943772 8.799177 29 C 6.574815 8.974339 8.560635 12.967995 9.573816 30 C 5.854491 8.179342 7.946964 12.750333 9.092495 31 C 4.506586 6.813977 6.585664 11.490560 7.752112 32 H 6.802739 8.040509 7.144881 9.018531 7.253454 33 H 5.688132 7.593721 7.199284 11.311401 8.078093 34 H 2.489413 4.245080 3.229227 7.127263 3.829903 35 H 2.120821 4.259100 4.328715 9.803632 5.703619 36 H 3.488736 1.079878 2.209929 6.601514 2.936596 37 H 4.818110 2.734902 2.724663 4.588571 2.160815 38 H 6.861875 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636446 2.673580 3.405810 40 H 3.776279 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337318 9.863997 6.984303 42 H 7.639954 10.041083 9.638748 13.993083 10.647232 43 H 6.488289 8.720015 8.631026 13.624696 9.850631 44 H 3.342997 5.069760 4.941477 9.816848 6.063093 45 H 2.571649 3.923353 3.505810 8.053054 4.429484 46 H 2.756881 4.791188 4.174120 8.553932 5.068633 47 H 2.695084 4.494725 4.395858 9.426955 5.581246 48 H 3.437676 5.711741 5.399180 10.229341 6.521010 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038261 9.086662 9.048548 7.955415 6.740453 27 C 8.739147 9.657217 9.422713 8.216051 7.123669 28 C 10.121056 11.043106 10.790943 9.565940 8.494030 29 C 10.854829 11.875954 11.752527 10.585828 9.433785 30 C 10.305456 11.423965 11.461831 10.391283 9.153602 31 C 8.942494 10.082151 10.175681 9.154088 7.887111 32 H 8.053464 8.508953 8.218411 7.430812 6.913929 33 H 9.089924 10.064528 10.129267 9.234723 8.168136 34 H 5.155129 6.041669 5.872950 4.756764 3.573867 35 H 6.798195 8.069741 8.394608 7.545760 6.169694 36 H 2.924853 4.245391 5.261180 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326876 9.130280 8.762105 7.500366 6.509237 42 H 11.934130 12.945658 12.796113 11.610044 10.478226 43 H 11.013415 12.183979 12.307550 11.286134 10.016436 44 H 7.009680 8.170448 8.489831 7.732947 6.498096 45 H 5.364799 6.456133 6.741656 6.029199 4.846704 46 H 6.425425 7.411098 7.280400 6.125328 4.893929 47 H 6.780599 7.934263 8.075961 7.110791 5.798534 48 H 7.825696 8.926544 8.915963 7.805395 6.523564 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463556 6.245187 7.015548 7.070519 33 H 3.044792 3.539000 3.907028 3.884086 3.429568 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022191 4.969731 5.021711 4.065968 36 H 7.287387 8.326592 9.605356 10.008503 9.167031 37 H 8.326592 9.166270 10.530234 11.147916 10.474825 38 H 10.060592 10.676158 12.062279 12.863732 12.365131 39 H 8.192035 8.270445 9.572207 10.686524 10.632260 40 H 5.930973 6.198383 7.549216 8.540914 8.353811 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917540 4.969180 4.034986 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347472 3.694251 4.800368 5.516666 5.290027 47 H 4.007625 4.731026 5.656757 5.990224 5.435535 48 H 2.667860 3.178205 3.938773 4.281104 3.911042 31 32 33 34 35 31 C 0.000000 32 H 6.376469 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966287 4.925173 0.000000 35 H 2.796648 7.125228 4.720381 3.515220 0.000000 36 H 7.805761 8.861677 8.518180 5.285763 5.201912 37 H 9.093300 8.518446 9.255010 5.684155 6.805444 38 H 11.009710 9.277487 10.904828 7.065709 8.938839 39 H 9.467725 7.466186 9.520623 5.037329 8.088525 40 H 7.143605 6.519844 7.581211 2.783112 5.628326 41 H 3.371841 5.124929 4.127955 3.185736 4.516327 42 H 3.388286 7.773964 4.646100 6.937072 6.028473 43 H 2.134547 7.863795 3.942482 6.556776 4.534102 44 H 2.799662 5.165072 2.694388 3.631111 2.580060 45 H 4.099121 4.604425 3.798659 2.526055 3.094566 46 H 4.288512 7.319739 6.177149 2.624155 3.062930 47 H 4.442087 8.545832 6.759367 3.894077 2.514814 48 H 3.111738 7.776604 5.647107 3.725567 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709141 2.464196 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959721 2.479204 0.000000 41 H 8.257332 8.866677 10.172204 7.450035 5.536428 42 H 11.070713 12.231001 13.937777 11.671735 9.566029 43 H 9.655814 11.097077 13.091926 11.581368 9.260952 44 H 5.955801 7.009149 8.973054 8.261354 6.070398 45 H 4.829093 5.474615 7.277585 6.600960 4.538249 46 H 5.804377 6.861046 8.438311 6.353471 4.009312 47 H 5.388486 6.968886 8.867550 7.527568 5.133078 48 H 6.710691 8.105469 9.918250 8.070915 5.680738 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966490 4.506681 0.000000 45 H 4.552398 7.169195 6.066693 1.778074 0.000000 46 H 3.522741 6.479679 6.126822 4.755437 4.377615 47 H 4.896011 6.910714 6.020184 4.915416 4.848548 48 H 3.518288 5.183658 4.622080 4.442295 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926937133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000049 0.000007 -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 3.11D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2581 2509. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000034 -0.000002968 -0.000001252 2 9 -0.000001005 -0.000001315 -0.000000263 3 9 0.000001021 0.000002886 0.000000901 4 8 0.000000474 0.000000851 0.000000205 5 7 -0.000002012 0.000000532 0.000001104 6 7 -0.000002296 0.000001562 0.000000957 7 7 -0.000002578 0.000002229 0.000001823 8 7 0.000000637 -0.000000830 -0.000000432 9 7 0.000001382 0.000001257 0.000000214 10 6 -0.000002600 0.000002255 0.000001578 11 6 -0.000002675 0.000001014 0.000001298 12 6 -0.000001266 -0.000000079 0.000000313 13 6 -0.000000134 -0.000000032 0.000000026 14 6 0.000000537 -0.000001058 -0.000000634 15 6 0.000001806 -0.000000858 -0.000000863 16 6 0.000000469 -0.000001607 -0.000000685 17 6 0.000000187 -0.000002696 -0.000001167 18 6 0.000000466 -0.000001481 -0.000000887 19 6 0.000000814 0.000000910 -0.000000253 20 6 0.000000574 -0.000000918 -0.000000591 21 6 0.000000207 -0.000001444 -0.000000553 22 6 0.000000534 -0.000000935 -0.000000494 23 6 0.000001099 0.000000148 -0.000000120 24 6 0.000001338 0.000000710 0.000000079 25 6 0.000001289 0.000000088 -0.000000283 26 6 -0.000000014 0.000000395 0.000000137 27 6 0.000000462 0.000001451 0.000000503 28 6 0.000000562 0.000001853 0.000000588 29 6 0.000000066 0.000001201 0.000000471 30 6 -0.000000428 0.000000119 0.000000199 31 6 -0.000000439 -0.000000261 -0.000000014 32 1 -0.000002823 0.000002945 0.000001993 33 1 -0.000002660 0.000000883 0.000000954 34 1 0.000000473 0.000000537 0.000000090 35 1 0.000000123 -0.000001753 -0.000000764 36 1 0.000000014 -0.000003317 -0.000001364 37 1 -0.000000290 -0.000002250 -0.000000862 38 1 0.000000039 -0.000001249 -0.000000571 39 1 0.000001801 0.000001581 0.000000115 40 1 0.000001516 0.000000552 -0.000000201 41 1 0.000000857 0.000002007 0.000000596 42 1 0.000000130 0.000001512 0.000000590 43 1 -0.000000805 -0.000000448 0.000000046 44 1 -0.000001868 -0.000000931 0.000000168 45 1 -0.000001506 -0.000000592 0.000000157 46 1 0.000002297 -0.000000208 -0.000000713 47 1 0.000002306 -0.000001634 -0.000001321 48 1 0.000001950 -0.000000615 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 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 0.000000332 RMS 0.000000060 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= -8.19D-12 DEPred=-3.08D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-6.10230790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51524 0.48476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 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-0.00000 0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 -0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 -0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000018 0.000004 NO Predicted change in Energy=-1.807260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.947431 6.664905 2 9 0 -2.011507 10.803149 2.889740 3 9 0 2.350426 9.529464 -0.057392 4 8 0 1.107017 8.410673 4.442212 5 7 0 1.134178 11.170684 5.057514 6 7 0 2.182717 10.901401 5.860931 7 7 0 2.701771 12.555570 4.412722 8 7 0 -0.483067 7.355956 6.490667 9 7 0 3.712708 4.225041 12.039372 10 6 0 3.095501 11.755998 5.439336 11 6 0 1.462242 12.152962 4.199071 12 6 0 -0.086748 10.392941 5.137924 13 6 0 -0.044999 9.172810 4.182696 14 6 0 -1.330253 8.307959 4.366113 15 6 0 -1.303592 7.079382 3.446950 16 6 0 -1.463258 7.860831 5.798740 17 6 0 -2.194716 7.255904 8.035806 18 6 0 -0.876007 7.013137 7.769662 19 6 0 2.938097 4.698325 11.320502 20 6 0 0.107474 6.424450 8.696814 21 6 0 -0.142995 6.372024 10.074293 22 6 0 0.779605 5.803841 10.938402 23 6 0 1.975778 5.285792 10.427672 24 6 0 2.242417 5.340266 9.055334 25 6 0 1.310183 5.907537 8.199278 26 6 0 0.061075 9.664472 2.744107 27 6 0 1.175285 9.353173 1.965814 28 6 0 1.265834 9.842496 0.671813 29 6 0 0.286637 10.641024 0.103427 30 6 0 -0.829851 10.957627 0.870888 31 6 0 -0.920231 10.467511 2.162853 32 1 0 4.075921 11.808763 5.890981 33 1 0 0.774600 12.537110 3.457955 34 1 0 0.973770 7.975258 5.303784 35 1 0 -2.195507 8.928254 4.118769 36 1 0 -2.751234 7.051379 8.938355 37 1 0 -1.057094 6.792573 10.479338 38 1 0 0.584399 5.766388 12.004036 39 1 0 3.171415 4.937517 8.667885 40 1 0 1.505825 5.947221 7.134015 41 1 0 1.965598 8.736361 2.373612 42 1 0 0.400002 11.002654 -0.911409 43 1 0 -1.629124 11.578442 0.483689 44 1 0 -0.935010 11.038174 4.903696 45 1 0 -0.171310 10.052913 6.171595 46 1 0 -0.415663 6.478946 3.655534 47 1 0 -2.191459 6.465200 3.611182 48 1 0 -1.283137 7.386023 2.398780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828299 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660534 4.226026 4.800437 0.000000 5 N 5.455321 3.837924 5.507733 2.827896 0.000000 6 N 5.987609 5.140928 6.077572 3.061637 1.348119 7 N 7.641840 5.254088 5.409499 4.441203 2.188839 8 N 2.555509 5.214014 7.458545 2.799457 4.384240 9 N 9.343828 12.639379 13.278720 9.056819 10.180231 10 C 7.260407 5.787045 5.977173 4.017403 2.082106 11 C 6.584090 3.950098 5.078296 3.766966 1.345147 12 C 4.072521 2.987859 5.803164 2.416294 1.449831 13 C 4.022197 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723253 3.831196 5.624514 2.928125 5.027463 16 C 1.734123 4.173738 7.184901 2.957838 4.272144 17 C 1.716959 6.252880 9.556529 5.014863 5.939466 18 C 2.539534 6.282291 8.832018 4.117938 5.355538 19 C 8.188716 11.525849 12.375045 8.027780 9.185345 20 C 3.984517 7.575302 9.555526 4.800605 6.068391 21 C 4.696665 8.645462 10.901267 6.118738 7.058780 22 C 6.071687 9.877466 11.715598 7.007371 7.969540 23 C 6.755366 10.156775 11.317494 6.807743 8.011170 24 C 6.293535 9.271112 10.030096 5.656627 7.155735 25 C 4.977567 7.949329 9.075961 4.519127 6.132077 26 C 5.240835 2.369259 3.620463 2.355752 2.961769 27 C 6.417443 3.621010 2.346358 2.650569 3.586593 28 C 7.575755 4.072224 1.343901 4.036242 4.584298 29 C 7.801862 3.615423 2.349607 4.946973 5.053894 30 C 6.868956 2.344342 3.607701 4.795079 4.629324 31 C 5.549097 1.353477 4.062833 3.679102 3.618579 32 H 8.065746 6.861158 6.599673 4.739234 3.123406 33 H 6.732004 3.330447 4.887415 4.255202 2.134246 34 H 4.165591 4.768276 5.749169 0.974499 3.208914 35 H 2.834428 2.249355 6.202199 3.358447 4.122686 36 H 2.452827 7.156027 10.634439 6.078575 6.864840 37 H 4.417731 8.636991 11.407210 6.614266 7.305184 38 H 6.771102 10.732105 12.757651 8.027861 8.818324 39 H 7.120634 9.729094 9.893961 5.846440 7.485818 40 H 4.918530 7.346123 8.078499 3.670619 5.633341 41 H 6.582507 4.511691 2.585901 2.263259 3.717595 42 H 8.834319 4.505986 2.589167 5.989950 6.016253 43 H 7.291851 2.556634 4.508647 5.761175 5.359289 44 H 4.094825 2.295670 6.138622 3.359553 2.079124 45 H 3.531338 3.836633 6.740432 2.705889 2.048142 46 H 4.207381 4.672461 5.544613 2.582438 5.136143 47 H 3.481037 4.401211 6.593699 3.918599 5.940818 48 H 4.619219 3.528216 4.881587 3.307319 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480307 6.441819 0.000000 9 N 9.224304 11.339554 7.628583 0.000000 10 C 1.319565 1.359512 5.768173 10.032783 0.000000 11 C 2.201651 1.320671 5.660999 11.374834 2.088868 12 C 2.435517 3.602599 3.348173 10.005441 3.474979 13 C 3.281344 4.363568 2.969779 10.016393 4.256142 14 C 4.615342 5.856756 2.477451 10.048909 5.712100 15 C 5.708720 6.853049 3.164485 10.350857 6.722526 16 C 4.747849 6.427215 1.301705 8.885667 6.006978 17 C 6.097676 8.073957 2.308074 7.753214 7.414776 18 C 5.302607 7.401899 1.381215 6.860045 6.610448 19 C 8.297932 10.464682 6.488041 1.157927 9.188234 20 C 5.691394 7.916721 2.466481 5.385889 6.925669 21 C 6.608829 8.853379 3.731776 4.830892 7.807552 22 C 7.330386 9.584627 4.877064 3.508253 8.428006 23 C 7.241064 9.463423 5.082471 2.596092 8.246263 24 C 6.413580 8.592175 4.250740 3.508555 7.413827 25 C 5.582818 7.776302 2.869323 4.832105 6.708885 26 C 3.968117 4.256290 4.434190 11.372061 4.565795 27 C 4.310901 4.309625 5.216637 11.585026 4.639628 28 C 5.374839 4.839120 6.565104 12.913728 5.453296 29 C 6.067270 5.297960 7.223638 13.977467 6.132275 30 C 5.829173 5.250749 6.683877 13.809330 6.075895 31 C 4.846889 4.747715 5.348164 12.568937 5.340566 32 H 2.099626 2.152036 6.400897 9.769722 1.080737 33 H 3.229959 2.150793 6.133794 12.302995 3.150014 34 H 3.214698 4.975866 1.978535 8.181323 4.337524 35 H 5.108550 6.101407 3.321215 10.943636 6.142866 36 H 6.974029 8.972889 3.350899 7.706299 8.280150 37 H 6.979150 9.173060 4.068956 5.637104 8.202516 38 H 8.164602 10.402130 5.836391 3.487595 9.234520 39 H 6.665165 8.738519 4.893298 3.488200 7.544599 40 H 5.159731 7.246102 2.520738 5.647899 6.256268 41 H 4.110465 4.391614 4.985140 10.808853 4.448994 42 H 7.003779 6.004670 8.298732 14.987755 6.940115 43 H 6.625953 5.928637 7.431462 14.701751 6.849236 44 H 3.264235 3.971111 4.035029 10.905867 4.128825 45 H 2.521485 4.196608 2.733601 9.136766 3.756162 46 H 5.583320 6.871469 2.968445 9.613130 6.584641 47 H 6.623795 7.853583 3.464604 10.531471 7.699781 48 H 6.029636 6.830788 4.169479 11.308903 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827241 3.914049 2.551043 1.534591 0.000000 16 C 5.435060 2.956863 2.518798 1.506664 2.483359 17 C 7.216305 4.762589 4.810641 3.914175 4.677912 18 C 6.680893 4.355691 4.268616 3.669748 4.344313 19 C 10.414631 8.933231 8.936898 8.922545 9.254954 20 C 7.408168 5.334074 5.287154 4.936562 5.475502 21 C 8.397277 6.366999 6.524179 6.143350 6.765280 22 C 9.284175 7.446875 7.594042 7.342826 7.879630 23 C 9.285323 7.636650 7.628379 7.536965 7.918441 24 C 8.402666 6.804458 6.607819 6.599998 6.859496 25 C 7.418228 5.607330 5.350837 5.237087 5.548844 26 C 3.205117 2.506567 1.523982 2.531170 3.006491 27 C 3.592854 3.568772 2.536965 3.623759 3.675421 28 C 4.221182 4.698788 3.806975 4.768891 4.683816 29 C 4.521317 5.054416 4.348111 5.121329 5.137438 30 C 4.214181 4.367914 3.843129 4.414492 4.679883 31 C 3.558526 3.090518 2.553830 3.112256 3.643526 32 H 3.132467 4.460881 5.181551 6.618729 7.568322 33 H 1.081515 2.856865 3.537726 4.810497 5.840017 34 H 4.348817 2.645260 1.931025 2.509669 3.071938 35 H 4.876917 2.762400 2.165313 1.092981 2.159902 36 H 8.138817 5.719161 5.868600 4.950109 5.679083 37 H 8.632646 6.514210 6.807170 6.304168 7.042549 38 H 10.123064 8.306560 8.554134 8.274259 8.860710 39 H 8.657610 7.268968 6.957006 7.080264 7.202183 40 H 6.864912 5.126899 4.638939 4.612776 4.771693 41 H 3.906255 3.820707 2.739666 3.875077 3.819063 42 H 5.344958 6.099435 5.431047 6.173120 6.106521 43 H 4.867308 5.044427 4.688195 5.085135 5.397076 44 H 2.736067 1.091209 2.188960 2.810567 4.234382 45 H 3.312031 1.091441 2.178590 2.765462 4.188990 46 H 6.001368 4.198217 2.769873 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169644 1.092016 48 H 5.788079 4.239789 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939359 3.765106 2.455004 2.421152 25 C 4.155709 3.758874 2.487237 3.722141 1.400446 26 C 3.861022 6.236334 5.758810 10.319613 6.777508 27 C 4.886750 7.252603 6.585455 10.596476 7.417817 28 C 6.136800 8.537813 7.935503 11.943766 8.799175 29 C 6.574815 8.974340 8.560634 12.967987 9.573813 30 C 5.854492 8.179343 7.946962 12.750323 9.092491 31 C 4.506588 6.813979 6.585663 11.490550 7.752108 32 H 6.802733 8.040503 7.144862 9.018463 7.253420 33 H 5.688134 7.593727 7.199277 11.311362 8.078077 34 H 2.489414 4.245081 3.229226 7.127255 3.829899 35 H 2.120821 4.259100 4.328715 9.803629 5.703618 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818105 2.734905 2.724662 4.588571 2.160815 38 H 6.861872 5.068431 4.649419 2.673550 3.405616 39 H 6.185301 5.879609 4.636445 2.673580 3.405810 40 H 3.776283 4.027392 2.685768 4.597589 2.150692 41 H 4.924948 7.180557 6.337316 9.863992 6.984300 42 H 7.639954 10.041084 9.638747 13.993075 10.647229 43 H 6.488290 8.720017 8.631025 13.624685 9.850627 44 H 3.343001 5.069767 4.941474 9.816825 6.063083 45 H 2.571648 3.923355 3.505803 8.053029 4.429470 46 H 2.756882 4.791187 4.174126 8.553949 5.068644 47 H 2.695083 4.494722 4.395862 9.426972 5.581255 48 H 3.437676 5.711740 5.399183 10.229353 6.521017 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038251 9.086651 9.048541 7.955413 6.740454 27 C 8.739139 9.657208 9.422708 8.216051 7.123671 28 C 10.121047 11.043097 10.790938 9.565941 8.494033 29 C 10.854820 11.875943 11.752520 10.585828 9.433788 30 C 10.305445 11.423953 11.461823 10.391282 9.153603 31 C 8.942482 10.082138 10.175672 9.154086 7.887112 32 H 8.053414 8.508892 8.218353 7.430769 6.913900 33 H 9.089895 10.064493 10.129235 9.234702 8.168123 34 H 5.155122 6.041661 5.872944 4.756762 3.573868 35 H 6.798190 8.069736 8.394606 7.545761 6.169696 36 H 2.924857 4.245393 5.261179 5.279976 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130272 8.762101 7.500367 6.509240 42 H 11.934121 12.945647 12.796107 11.610044 10.478229 43 H 11.013404 12.183966 12.307541 11.286133 10.016437 44 H 7.009659 8.170424 8.489811 7.732937 6.498091 45 H 5.364774 6.456106 6.741634 6.029186 4.846696 46 H 6.425437 7.411113 7.280416 6.125343 4.893941 47 H 6.780612 7.934278 8.075977 7.110804 5.798544 48 H 7.825703 8.926553 8.915975 7.805407 6.523574 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533515 5.463566 6.245199 7.015559 7.070528 33 H 3.044790 3.538996 3.907024 3.884084 3.429569 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022190 4.969730 5.021712 4.065969 36 H 7.287389 8.326592 9.605357 10.008504 9.167034 37 H 8.326578 9.166258 10.530221 11.147902 10.474809 38 H 10.060577 10.676146 12.062267 12.863718 12.365115 39 H 8.192036 8.270448 9.572211 10.686528 10.632263 40 H 5.930981 6.198392 7.549226 8.540923 8.353820 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990454 4.917538 4.969178 4.034983 45 H 3.457247 4.471191 5.688343 6.113775 5.417534 46 H 3.347470 3.694246 4.800364 5.516664 5.290028 47 H 4.007626 4.731024 5.656756 5.990226 5.435539 48 H 2.667861 3.178203 3.938772 4.281105 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376475 0.000000 33 H 2.972033 4.165192 0.000000 34 H 4.434412 4.966277 4.925165 0.000000 35 H 2.796649 7.125228 4.720387 3.515221 0.000000 36 H 7.805764 8.861672 8.518188 5.285765 5.201913 37 H 9.093284 8.518394 9.254979 5.684145 6.805436 38 H 11.009694 9.277417 10.904786 7.065699 8.938832 39 H 9.467726 7.466147 9.520604 5.037329 8.088528 40 H 7.143613 6.519831 7.581210 2.783120 5.628332 41 H 3.371841 5.124939 4.127950 3.185735 4.516325 42 H 3.388286 7.773977 4.646098 6.937072 6.028474 43 H 2.134547 7.863803 3.942485 6.556776 4.534103 44 H 2.799659 5.165072 2.694390 3.631111 2.580064 45 H 4.099120 4.604424 3.798660 2.526055 3.094564 46 H 4.288512 7.319734 6.177145 2.624157 3.062930 47 H 4.442090 8.545829 6.759369 3.894078 2.514815 48 H 3.111740 7.776606 5.647108 3.725570 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304716 0.000000 38 H 4.709146 2.464196 0.000000 39 H 6.294389 4.960129 4.302276 0.000000 40 H 4.753668 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866666 10.172194 7.450039 5.536436 42 H 11.070715 12.230987 13.937763 11.671739 9.566039 43 H 9.655817 11.097061 13.091908 11.581370 9.260960 44 H 5.955811 7.009124 8.973025 8.261347 6.070403 45 H 4.829097 5.474585 7.277553 6.600950 4.538253 46 H 5.804375 6.861056 8.438326 6.353486 4.009323 47 H 5.388481 6.968897 8.867566 7.527581 5.133085 48 H 6.710689 8.105473 9.918259 8.070929 5.680749 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966487 4.506678 0.000000 45 H 4.552401 7.169195 6.066690 1.778073 0.000000 46 H 3.522734 6.479678 6.126823 4.755438 4.377615 47 H 4.896006 6.910715 6.020189 4.915419 4.848546 48 H 3.518284 5.183660 4.622084 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358992 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932282515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000031 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2398 2203. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 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 0.000000136 -0.000002938 -0.000001241 2 9 -0.000000957 -0.000001328 -0.000000260 3 9 0.000001064 0.000002898 0.000000889 4 8 0.000000433 0.000000852 0.000000240 5 7 -0.000001866 0.000000907 0.000000736 6 7 -0.000001956 0.000001257 0.000001244 7 7 -0.000003097 0.000002104 0.000001656 8 7 0.000000526 -0.000000958 -0.000000579 9 7 0.000001244 0.000001229 0.000000128 10 6 -0.000002669 0.000002273 0.000001766 11 6 -0.000002571 0.000001301 0.000001141 12 6 -0.000001517 -0.000000393 0.000000267 13 6 -0.000000104 0.000000064 -0.000000025 14 6 0.000000535 -0.000001164 -0.000000612 15 6 0.000001885 -0.000000844 -0.000000869 16 6 0.000000433 -0.000001498 -0.000000810 17 6 0.000000142 -0.000002599 -0.000001099 18 6 0.000000468 -0.000001531 -0.000000680 19 6 0.000001218 0.000000766 0.000000049 20 6 0.000000657 -0.000000923 -0.000000557 21 6 0.000000188 -0.000001454 -0.000000700 22 6 0.000000381 -0.000000893 -0.000000491 23 6 0.000000944 0.000000191 -0.000000184 24 6 0.000001390 0.000000723 -0.000000054 25 6 0.000001143 0.000000231 -0.000000258 26 6 -0.000000036 0.000000396 0.000000199 27 6 0.000000547 0.000001496 0.000000429 28 6 0.000000473 0.000001851 0.000000678 29 6 0.000000108 0.000001172 0.000000442 30 6 -0.000000428 0.000000095 0.000000148 31 6 -0.000000526 -0.000000282 0.000000071 32 1 -0.000002801 0.000002937 0.000002004 33 1 -0.000002528 0.000000772 0.000001120 34 1 0.000000510 0.000000559 0.000000108 35 1 0.000000118 -0.000001734 -0.000000760 36 1 0.000000037 -0.000003290 -0.000001376 37 1 -0.000000278 -0.000002294 -0.000000867 38 1 0.000000036 -0.000001313 -0.000000544 39 1 0.000001841 0.000001578 0.000000135 40 1 0.000001531 0.000000578 -0.000000199 41 1 0.000000863 0.000002047 0.000000589 42 1 0.000000120 0.000001508 0.000000592 43 1 -0.000000815 -0.000000462 0.000000034 44 1 -0.000001865 -0.000000889 0.000000130 45 1 -0.000001443 -0.000000557 0.000000206 46 1 0.000002251 -0.000000195 -0.000000723 47 1 0.000002280 -0.000001627 -0.000001316 48 1 0.000001954 -0.000000614 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000036 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= 3.18D-12 DEPred=-1.81D-11 R=-1.76D-01 Trust test=-1.76D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.23880244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58569 0.41431 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 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 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 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 -0.00000 0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93811 0.00000 0.00000 -0.00000 0.00000 1.93811 A28 1.92736 0.00000 -0.00000 -0.00000 -0.00000 1.92736 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 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 -0.00000 0.00000 -0.00000 0.00000 2.13704 A41 2.15803 0.00000 -0.00000 0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 -0.00000 0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 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A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 -0.00000 0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 A85 3.14196 0.00000 0.00000 -0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D2 3.12094 -0.00000 -0.00000 0.00000 0.00000 3.12094 D3 0.00718 -0.00000 -0.00000 0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 -0.00000 0.00000 -0.00000 -3.11260 D5 1.23694 -0.00000 0.00000 -0.00000 0.00000 1.23694 D6 -0.88287 -0.00000 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0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 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=-4.935754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947441 6.664910 2 9 0 -2.011507 10.803146 2.889738 3 9 0 2.350428 9.529464 -0.057391 4 8 0 1.107019 8.410675 4.442214 5 7 0 1.134177 11.170689 5.057510 6 7 0 2.182719 10.901408 5.860924 7 7 0 2.701765 12.555579 4.412714 8 7 0 -0.483066 7.355956 6.490669 9 7 0 3.712702 4.225025 12.039370 10 6 0 3.095499 11.756009 5.439327 11 6 0 1.462236 12.152968 4.199066 12 6 0 -0.086747 10.392943 5.137923 13 6 0 -0.044997 9.172811 4.182697 14 6 0 -1.330251 8.307959 4.366114 15 6 0 -1.303589 7.079381 3.446954 16 6 0 -1.463256 7.860834 5.798743 17 6 0 -2.194714 7.255913 8.035810 18 6 0 -0.876006 7.013141 7.769665 19 6 0 2.938092 4.698313 11.320501 20 6 0 0.107474 6.424449 8.696816 21 6 0 -0.142997 6.372018 10.074295 22 6 0 0.779601 5.803831 10.938402 23 6 0 1.975775 5.285784 10.427672 24 6 0 2.242417 5.340263 9.055335 25 6 0 1.310184 5.907539 8.199280 26 6 0 0.061076 9.664471 2.744107 27 6 0 1.175287 9.353173 1.965814 28 6 0 1.265835 9.842495 0.671814 29 6 0 0.286638 10.641021 0.103426 30 6 0 -0.829851 10.957623 0.870886 31 6 0 -0.920231 10.467508 2.162852 32 1 0 4.075920 11.808776 5.890970 33 1 0 0.774591 12.537113 3.457951 34 1 0 0.973772 7.975260 5.303786 35 1 0 -2.195505 8.928253 4.118769 36 1 0 -2.751231 7.051392 8.938360 37 1 0 -1.057097 6.792564 10.479340 38 1 0 0.584393 5.766372 12.004036 39 1 0 3.171415 4.937517 8.667886 40 1 0 1.505828 5.947228 7.134017 41 1 0 1.965601 8.736363 2.373614 42 1 0 0.400002 11.002650 -0.911411 43 1 0 -1.629125 11.578437 0.483687 44 1 0 -0.935011 11.038174 4.903695 45 1 0 -0.171306 10.052916 6.171594 46 1 0 -0.415660 6.478945 3.655540 47 1 0 -2.191456 6.465200 3.611186 48 1 0 -1.283133 7.386021 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828295 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660533 4.226026 4.800437 0.000000 5 N 5.455316 3.837922 5.507730 2.827897 0.000000 6 N 5.987607 5.140927 6.077566 3.061637 1.348119 7 N 7.641835 5.254084 5.409496 4.441206 2.188838 8 N 2.555509 5.214015 7.458546 2.799459 4.384245 9 N 9.343828 12.639383 13.278723 9.056823 10.180246 10 C 7.260404 5.787042 5.977168 4.017405 2.082106 11 C 6.584084 3.950095 5.078295 3.766969 1.345147 12 C 4.072516 2.987859 5.803164 2.416294 1.449831 13 C 4.022195 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723256 3.831196 5.624516 2.928125 5.027463 16 C 1.734123 4.173737 7.184902 2.957838 4.272145 17 C 1.716959 6.252878 9.556529 5.014862 5.939466 18 C 2.539534 6.282291 8.832019 4.117939 5.355542 19 C 8.188716 11.525853 12.375048 8.027783 9.185359 20 C 3.984517 7.575303 9.555528 4.800607 6.068399 21 C 4.696665 8.645465 10.901270 6.118741 7.058792 22 C 6.071687 9.877471 11.715601 7.007375 7.969554 23 C 6.755366 10.156778 11.317497 6.807745 8.011182 24 C 6.293535 9.271113 10.030097 5.656629 7.155743 25 C 4.977567 7.949329 9.075961 4.519128 6.132083 26 C 5.240833 2.369259 3.620463 2.355752 2.961768 27 C 6.417442 3.621010 2.346358 2.650569 3.586591 28 C 7.575754 4.072224 1.343901 4.036242 4.584295 29 C 7.801860 3.615423 2.349607 4.946973 5.053891 30 C 6.868953 2.344342 3.607701 4.795079 4.629322 31 C 5.549094 1.353477 4.062833 3.679102 3.618577 32 H 8.065745 6.861155 6.599666 4.739236 3.123406 33 H 6.731996 3.330443 4.887417 4.255205 2.134246 34 H 4.165590 4.768275 5.749169 0.974499 3.208917 35 H 2.834427 2.249355 6.202199 3.358447 4.122685 36 H 2.452827 7.156024 10.634440 6.078575 6.864838 37 H 4.417731 8.636997 11.407215 6.614270 7.305197 38 H 6.771102 10.732111 12.757655 8.027866 8.818340 39 H 7.120635 9.729094 9.893960 5.846440 7.485825 40 H 4.918531 7.346120 8.078497 3.670617 5.633343 41 H 6.582507 4.511691 2.585901 2.263259 3.717594 42 H 8.834318 4.505986 2.589167 5.989950 6.016250 43 H 7.291848 2.556634 4.508647 5.761175 5.359287 44 H 4.094817 2.295671 6.138623 3.359553 2.079124 45 H 3.531334 3.836634 6.740431 2.705887 2.048142 46 H 4.207384 4.672461 5.544616 2.582438 5.136144 47 H 3.481042 4.401210 6.593700 3.918599 5.940818 48 H 4.619222 3.528216 4.881588 3.307317 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480315 6.441826 0.000000 9 N 9.224323 11.339577 7.628584 0.000000 10 C 1.319565 1.359512 5.768181 10.032807 0.000000 11 C 2.201651 1.320671 5.661004 11.374851 2.088868 12 C 2.435517 3.602599 3.348176 10.005449 3.474979 13 C 3.281343 4.363568 2.969781 10.016397 4.256142 14 C 4.615343 5.856756 2.477451 10.048910 5.712100 15 C 5.708720 6.853050 3.164483 10.350852 6.722527 16 C 4.747851 6.427215 1.301705 8.885667 6.006980 17 C 6.097678 8.073957 2.308074 7.753215 7.414778 18 C 5.302614 7.401904 1.381215 6.860045 6.610455 19 C 8.297950 10.464703 6.488041 1.157927 9.188257 20 C 5.691405 7.916731 2.466481 5.385890 6.925681 21 C 6.608845 8.853395 3.731776 4.830892 7.807569 22 C 7.330404 9.584645 4.877064 3.508253 8.428026 23 C 7.241081 9.463440 5.082471 2.596092 8.246283 24 C 6.413592 8.592189 4.250740 3.508555 7.413842 25 C 5.582827 7.776311 2.869322 4.832105 6.708896 26 C 3.968114 4.256288 4.434191 11.372065 4.565792 27 C 4.310897 4.309623 5.216639 11.585029 4.639625 28 C 5.374834 4.839117 6.565105 12.913732 5.453291 29 C 6.067265 5.297955 7.223639 13.977470 6.132270 30 C 5.829169 5.250744 6.683878 13.809334 6.075890 31 C 4.846886 4.747712 5.348165 12.568941 5.340562 32 H 2.099626 2.152036 6.400906 9.769751 1.080737 33 H 3.229959 2.150793 6.133797 12.303010 3.150014 34 H 3.214701 4.975871 1.978536 8.181326 4.337529 35 H 5.108551 6.101405 3.321215 10.943637 6.142865 36 H 6.974031 8.972888 3.350899 7.706299 8.280151 37 H 6.979167 9.173077 4.068958 5.637104 8.202534 38 H 8.164623 10.402152 5.836392 3.487595 9.234544 39 H 6.665175 8.738531 4.893297 3.488200 7.544613 40 H 5.159734 7.246107 2.520736 5.647899 6.256274 41 H 4.110461 4.391614 4.985141 10.808856 4.448991 42 H 7.003774 6.004665 8.298733 14.987759 6.940110 43 H 6.625949 5.928631 7.431462 14.701755 6.849232 44 H 3.264235 3.971110 4.035030 10.905874 4.128825 45 H 2.521486 4.196608 2.733605 9.136774 3.756162 46 H 5.583321 6.871472 2.968442 9.613123 6.584644 47 H 6.623796 7.853583 3.464602 10.531465 7.699782 48 H 6.029635 6.830787 4.169477 11.308898 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956862 2.518798 1.506663 2.483359 17 C 7.216303 4.762586 4.810640 3.914175 4.677913 18 C 6.680896 4.355693 4.268617 3.669748 4.344312 19 C 10.414647 8.933238 8.936902 8.922545 9.254950 20 C 7.408176 5.334078 5.287156 4.936562 5.475499 21 C 8.397289 6.367006 6.524184 6.143351 6.765277 22 C 9.284190 7.446883 7.594047 7.342827 7.879626 23 C 9.285336 7.636657 7.628382 7.536965 7.918437 24 C 8.402676 6.804462 6.607820 6.599997 6.859492 25 C 7.418235 5.607332 5.350837 5.237086 5.548840 26 C 3.205116 2.506567 1.523982 2.531170 3.006492 27 C 3.592854 3.568771 2.536965 3.623760 3.675422 28 C 4.221180 4.698788 3.806975 4.768891 4.683817 29 C 4.521314 5.054416 4.348111 5.121329 5.137438 30 C 4.214178 4.367914 3.843129 4.414492 4.679884 31 C 3.558524 3.090518 2.553830 3.112255 3.643526 32 H 3.132467 4.460881 5.181551 6.618730 7.568322 33 H 1.081515 2.856865 3.537727 4.810495 5.840017 34 H 4.348821 2.645261 1.931025 2.509669 3.071937 35 H 4.876915 2.762400 2.165313 1.092981 2.159902 36 H 8.138814 5.719157 5.868599 4.950109 5.679084 37 H 8.632660 6.514218 6.807175 6.304170 7.042547 38 H 10.123081 8.306570 8.554140 8.274260 8.860707 39 H 8.657619 7.268971 6.957007 7.080262 7.202178 40 H 6.864914 5.126897 4.638937 4.612774 4.771690 41 H 3.906256 3.820706 2.739666 3.875078 3.819064 42 H 5.344955 6.099435 5.431047 6.173120 6.106521 43 H 4.867304 5.044427 4.688195 5.085135 5.397076 44 H 2.736067 1.091209 2.188959 2.810566 4.234381 45 H 3.312031 1.091442 2.178590 2.765463 4.188990 46 H 6.001371 4.198217 2.769873 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169644 1.092016 48 H 5.788078 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861022 6.236334 5.758811 10.319617 6.777510 27 C 4.886750 7.252603 6.585456 10.596480 7.417819 28 C 6.136800 8.537813 7.935504 11.943769 8.799177 29 C 6.574815 8.974340 8.560635 12.967990 9.573815 30 C 5.854492 8.179342 7.946963 12.750326 9.092493 31 C 4.506587 6.813977 6.585663 11.490553 7.752109 32 H 6.802736 8.040506 7.144871 9.018489 7.253435 33 H 5.688133 7.593724 7.199279 11.311376 8.078083 34 H 2.489413 4.245081 3.229227 7.127258 3.829901 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601513 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776282 4.027393 2.685768 4.597589 2.150692 41 H 4.924948 7.180558 6.337317 9.863994 6.984302 42 H 7.639954 10.041083 9.638748 13.993079 10.647231 43 H 6.488290 8.720016 8.631025 13.624689 9.850628 44 H 3.342999 5.069763 4.941473 9.816831 6.063085 45 H 2.571648 3.923354 3.505805 8.053036 4.429474 46 H 2.756881 4.791188 4.174123 8.553943 5.068640 47 H 2.695084 4.494724 4.395861 9.426967 5.581252 48 H 3.437676 5.711741 5.399182 10.229349 6.521015 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086655 9.048544 7.955414 6.740454 27 C 8.739143 9.657211 9.422711 8.216052 7.123671 28 C 10.121051 11.043101 10.790941 9.565941 8.494033 29 C 10.854823 11.875947 11.752523 10.585829 9.433788 30 C 10.305448 11.423957 11.461826 10.391283 9.153603 31 C 8.942486 10.082143 10.175675 9.154087 7.887112 32 H 8.053434 8.508916 8.218376 7.430787 6.913913 33 H 9.089905 10.064505 10.129247 9.234710 8.168128 34 H 5.155125 6.041664 5.872947 4.756763 3.573868 35 H 6.798192 8.069738 8.394606 7.545761 6.169695 36 H 2.924855 4.245392 5.261179 5.279978 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326872 9.130276 8.762103 7.500368 6.509240 42 H 11.934124 12.945651 12.796110 11.610045 10.478229 43 H 11.013407 12.183970 12.307544 11.286133 10.016437 44 H 7.009665 8.170430 8.489817 7.732939 6.498092 45 H 5.364782 6.456114 6.741640 6.029189 4.846697 46 H 6.425433 7.411107 7.280410 6.125337 4.893937 47 H 6.780608 7.934273 8.075972 7.110800 5.798541 48 H 7.825700 8.926550 8.915971 7.805403 6.523570 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533513 5.463562 6.245193 7.015553 7.070523 33 H 3.044791 3.538998 3.907026 3.884083 3.429567 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065968 36 H 7.287388 8.326592 9.605356 10.008504 9.167032 37 H 8.326583 9.166263 10.530226 11.147907 10.474814 38 H 10.060582 10.676151 12.062272 12.863723 12.365120 39 H 8.192036 8.270448 9.572211 10.686527 10.632262 40 H 5.930979 6.198390 7.549224 8.540921 8.353817 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917539 4.969179 4.034984 45 H 3.457247 4.471190 5.688342 6.113775 5.417535 46 H 3.347471 3.694248 4.800366 5.516666 5.290029 47 H 4.007625 4.731025 5.656756 5.990226 5.435538 48 H 2.667861 3.178203 3.938772 4.281106 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376471 0.000000 33 H 2.972031 4.165193 0.000000 34 H 4.434412 4.966282 4.925168 0.000000 35 H 2.796648 7.125228 4.720384 3.515220 0.000000 36 H 7.805762 8.861675 8.518183 5.285765 5.201913 37 H 9.093290 8.518414 9.254990 5.684150 6.805439 38 H 11.009699 9.277444 10.904801 7.065703 8.938834 39 H 9.467726 7.466163 9.520612 5.037329 8.088527 40 H 7.143611 6.519838 7.581211 2.783118 5.628330 41 H 3.371841 5.124935 4.127953 3.185735 4.516325 42 H 3.388286 7.773969 4.646097 6.937072 6.028473 43 H 2.134547 7.863798 3.942482 6.556776 4.534103 44 H 2.799661 5.165072 2.694389 3.631111 2.580062 45 H 4.099120 4.604424 3.798660 2.526054 3.094566 46 H 4.288513 7.319736 6.177147 2.624156 3.062930 47 H 4.442089 8.545831 6.759368 3.894078 2.514814 48 H 3.111740 7.776605 5.647107 3.725569 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959722 2.479204 0.000000 41 H 8.257332 8.866671 10.172198 7.450039 5.536434 42 H 11.070714 12.230992 13.937768 11.671739 9.566036 43 H 9.655815 11.097066 13.091914 11.581370 9.260958 44 H 5.955805 7.009131 8.973033 8.261349 6.070400 45 H 4.829095 5.474595 7.277563 6.600952 4.538250 46 H 5.804376 6.861053 8.438321 6.353481 4.009319 47 H 5.388484 6.968893 8.867561 7.527577 5.133083 48 H 6.710690 8.105472 9.918256 8.070924 5.680745 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966488 4.506679 0.000000 45 H 4.552399 7.169194 6.066691 1.778073 0.000000 46 H 3.522737 6.479680 6.126824 4.755438 4.377615 47 H 4.896007 6.910715 6.020188 4.915418 4.848547 48 H 3.518285 5.183660 4.622084 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930707721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000011 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 3326. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3099 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000107 -0.000002987 -0.000001253 2 9 -0.000000965 -0.000001323 -0.000000263 3 9 0.000001036 0.000002885 0.000000893 4 8 0.000000433 0.000000840 0.000000235 5 7 -0.000002008 0.000000927 0.000000692 6 7 -0.000001919 0.000001305 0.000001342 7 7 -0.000003161 0.000002113 0.000001614 8 7 0.000000636 -0.000000872 -0.000000575 9 7 0.000001302 0.000001280 0.000000160 10 6 -0.000002621 0.000002214 0.000001711 11 6 -0.000002427 0.000001335 0.000001156 12 6 -0.000001538 -0.000000387 0.000000269 13 6 -0.000000098 -0.000000006 0.000000023 14 6 0.000000561 -0.000001102 -0.000000589 15 6 0.000001859 -0.000000871 -0.000000876 16 6 0.000000359 -0.000001502 -0.000000801 17 6 0.000000139 -0.000002644 -0.000001150 18 6 0.000000434 -0.000001538 -0.000000653 19 6 0.000001092 0.000000773 -0.000000042 20 6 0.000000630 -0.000000937 -0.000000552 21 6 0.000000192 -0.000001425 -0.000000669 22 6 0.000000420 -0.000000881 -0.000000486 23 6 0.000000994 0.000000187 -0.000000149 24 6 0.000001374 0.000000714 -0.000000046 25 6 0.000001176 0.000000155 -0.000000278 26 6 -0.000000017 0.000000393 0.000000181 27 6 0.000000510 0.000001468 0.000000442 28 6 0.000000509 0.000001857 0.000000642 29 6 0.000000099 0.000001181 0.000000462 30 6 -0.000000421 0.000000115 0.000000158 31 6 -0.000000507 -0.000000254 0.000000049 32 1 -0.000002802 0.000002936 0.000002013 33 1 -0.000002525 0.000000768 0.000001145 34 1 0.000000504 0.000000559 0.000000084 35 1 0.000000122 -0.000001745 -0.000000754 36 1 0.000000036 -0.000003306 -0.000001378 37 1 -0.000000272 -0.000002269 -0.000000862 38 1 0.000000046 -0.000001270 -0.000000542 39 1 0.000001833 0.000001564 0.000000124 40 1 0.000001524 0.000000551 -0.000000206 41 1 0.000000855 0.000002024 0.000000591 42 1 0.000000124 0.000001512 0.000000593 43 1 -0.000000809 -0.000000449 0.000000042 44 1 -0.000001849 -0.000000885 0.000000145 45 1 -0.000001468 -0.000000570 0.000000197 46 1 0.000002258 -0.000000194 -0.000000725 47 1 0.000002292 -0.000001627 -0.000001317 48 1 0.000001950 -0.000000614 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001251 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 0.000000038 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= -4.87D-11 DEPred=-4.94D-12 R= 9.86D+00 Trust test= 9.86D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.45615746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59740 0.40260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.967322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947437 6.664907 2 9 0 -2.011505 10.803148 2.889741 3 9 0 2.350426 9.529465 -0.057392 4 8 0 1.107018 8.410672 4.442212 5 7 0 1.134178 11.170685 5.057512 6 7 0 2.182719 10.901404 5.860926 7 7 0 2.701765 12.555576 4.412718 8 7 0 -0.483067 7.355954 6.490667 9 7 0 3.712706 4.225037 12.039372 10 6 0 3.095499 11.756004 5.439330 11 6 0 1.462237 12.152965 4.199069 12 6 0 -0.086747 10.392940 5.137924 13 6 0 -0.044997 9.172809 4.182696 14 6 0 -1.330252 8.307958 4.366113 15 6 0 -1.303590 7.079381 3.446951 16 6 0 -1.463257 7.860832 5.798740 17 6 0 -2.194715 7.255910 8.035808 18 6 0 -0.876007 7.013138 7.769663 19 6 0 2.938095 4.698321 11.320503 20 6 0 0.107473 6.424449 8.696815 21 6 0 -0.142996 6.372023 10.074294 22 6 0 0.779604 5.803839 10.938402 23 6 0 1.975776 5.285789 10.427673 24 6 0 2.242416 5.340262 9.055335 25 6 0 1.310182 5.907535 8.199279 26 6 0 0.061076 9.664471 2.744107 27 6 0 1.175286 9.353173 1.965813 28 6 0 1.265834 9.842497 0.671814 29 6 0 0.286638 10.641025 0.103428 30 6 0 -0.829850 10.957627 0.870889 31 6 0 -0.920230 10.467510 2.162854 32 1 0 4.075921 11.808771 5.890973 33 1 0 0.774592 12.537112 3.457955 34 1 0 0.973771 7.975257 5.303784 35 1 0 -2.195505 8.928252 4.118768 36 1 0 -2.751233 7.051388 8.938358 37 1 0 -1.057095 6.792572 10.479339 38 1 0 0.584398 5.766386 12.004037 39 1 0 3.171412 4.937513 8.667886 40 1 0 1.505824 5.947219 7.134015 41 1 0 1.965599 8.736361 2.373612 42 1 0 0.400003 11.002656 -0.911409 43 1 0 -1.629123 11.578443 0.483691 44 1 0 -0.935010 11.038171 4.903698 45 1 0 -0.171306 10.052911 6.171595 46 1 0 -0.415661 6.478944 3.655536 47 1 0 -2.191457 6.465199 3.611182 48 1 0 -1.283133 7.386021 2.398780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828296 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660534 4.226026 4.800437 0.000000 5 N 5.455317 3.837921 5.507731 2.827897 0.000000 6 N 5.987608 5.140926 6.077568 3.061638 1.348120 7 N 7.641836 5.254083 5.409498 4.441207 2.188838 8 N 2.555509 5.214014 7.458546 2.799459 4.384243 9 N 9.343828 12.639379 13.278722 9.056820 10.180236 10 C 7.260405 5.787040 5.977170 4.017406 2.082106 11 C 6.584084 3.950093 5.078297 3.766969 1.345147 12 C 4.072517 2.987858 5.803164 2.416294 1.449831 13 C 4.022195 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723256 3.831197 5.624515 2.928124 5.027464 16 C 1.734123 4.173737 7.184901 2.957839 4.272145 17 C 1.716959 6.252877 9.556529 5.014863 5.939465 18 C 2.539534 6.282290 8.832019 4.117939 5.355539 19 C 8.188716 11.525849 12.375047 8.027781 9.185351 20 C 3.984517 7.575301 9.555528 4.800606 6.068395 21 C 4.696665 8.645461 10.901268 6.118739 7.058784 22 C 6.071687 9.877466 11.715599 7.007373 7.969544 23 C 6.755366 10.156775 11.317497 6.807744 8.011175 24 C 6.293535 9.271112 10.030099 5.656629 7.155740 25 C 4.977567 7.949329 9.075963 4.519129 6.132082 26 C 5.240833 2.369259 3.620463 2.355752 2.961768 27 C 6.417442 3.621010 2.346358 2.650569 3.586592 28 C 7.575754 4.072224 1.343901 4.036242 4.584296 29 C 7.801860 3.615423 2.349607 4.946973 5.053891 30 C 6.868953 2.344342 3.607701 4.795079 4.629321 31 C 5.549094 1.353477 4.062833 3.679102 3.618576 32 H 8.065746 6.861154 6.599668 4.739237 3.123406 33 H 6.731996 3.330441 4.887419 4.255206 2.134246 34 H 4.165591 4.768275 5.749170 0.974499 3.208916 35 H 2.834427 2.249355 6.202198 3.358447 4.122686 36 H 2.452827 7.156023 10.634440 6.078575 6.864837 37 H 4.417731 8.636991 11.407212 6.614267 7.305187 38 H 6.771102 10.732105 12.757652 8.027863 8.818329 39 H 7.120635 9.729094 9.893963 5.846441 7.485824 40 H 4.918531 7.346122 8.078501 3.670620 5.633346 41 H 6.582506 4.511691 2.585901 2.263259 3.717595 42 H 8.834318 4.505986 2.589167 5.989950 6.016249 43 H 7.291848 2.556634 4.508647 5.761175 5.359286 44 H 4.094816 2.295670 6.138624 3.359553 2.079124 45 H 3.531335 3.836633 6.740431 2.705887 2.048142 46 H 4.207383 4.672463 5.544615 2.582438 5.136144 47 H 3.481042 4.401212 6.593699 3.918599 5.940818 48 H 4.619222 3.528219 4.881587 3.307317 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480313 6.441824 0.000000 9 N 9.224312 11.339565 7.628583 0.000000 10 C 1.319565 1.359512 5.768179 10.032795 0.000000 11 C 2.201651 1.320671 5.661002 11.374841 2.088868 12 C 2.435517 3.602599 3.348174 10.005441 3.474979 13 C 3.281344 4.363568 2.969780 10.016394 4.256142 14 C 4.615343 5.856756 2.477451 10.048909 5.712101 15 C 5.708720 6.853050 3.164484 10.350855 6.722527 16 C 4.747851 6.427215 1.301705 8.885667 6.006980 17 C 6.097677 8.073956 2.308075 7.753215 7.414777 18 C 5.302612 7.401902 1.381215 6.860045 6.610453 19 C 8.297939 10.464693 6.488041 1.157927 9.188246 20 C 5.691401 7.916727 2.466481 5.385889 6.925677 21 C 6.608836 8.853385 3.731776 4.830892 7.807560 22 C 7.330393 9.584634 4.877064 3.508253 8.428015 23 C 7.241072 9.463432 5.082471 2.596092 8.246274 24 C 6.413587 8.592185 4.250740 3.508555 7.413838 25 C 5.582825 7.776310 2.869323 4.832105 6.708895 26 C 3.968114 4.256288 4.434191 11.372062 4.565793 27 C 4.310898 4.309625 5.216638 11.585027 4.639627 28 C 5.374835 4.839118 6.565105 12.913730 5.453292 29 C 6.067265 5.297955 7.223639 13.977468 6.132270 30 C 5.829169 5.250743 6.683877 13.809330 6.075889 31 C 4.846885 4.747711 5.348164 12.568937 5.340561 32 H 2.099626 2.152036 6.400905 9.769737 1.080737 33 H 3.229959 2.150793 6.133796 12.303001 3.150014 34 H 3.214701 4.975871 1.978536 8.181324 4.337529 35 H 5.108551 6.101405 3.321215 10.943636 6.142866 36 H 6.974030 8.972886 3.350899 7.706300 8.280150 37 H 6.979157 9.173065 4.068957 5.637104 8.202523 38 H 8.164610 10.402138 5.836391 3.487595 9.234530 39 H 6.665173 8.738530 4.893297 3.488200 7.544611 40 H 5.159737 7.246110 2.520737 5.647899 6.256278 41 H 4.110464 4.391617 4.985141 10.808855 4.448994 42 H 7.003774 6.004665 8.298733 14.987756 6.940109 43 H 6.625948 5.928629 7.431462 14.701752 6.849230 44 H 3.264235 3.971110 4.035028 10.905866 4.128825 45 H 2.521485 4.196608 2.733602 9.136765 3.756162 46 H 5.583321 6.871472 2.968443 9.613127 6.584644 47 H 6.623796 7.853584 3.464603 10.531470 7.699783 48 H 6.029635 6.830788 4.169478 11.308901 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956862 2.518798 1.506663 2.483359 17 C 7.216302 4.762585 4.810640 3.914175 4.677913 18 C 6.680894 4.355690 4.268616 3.669748 4.344313 19 C 10.414638 8.933231 8.936899 8.922544 9.254953 20 C 7.408172 5.334074 5.287154 4.936562 5.475501 21 C 8.397281 6.366999 6.524180 6.143350 6.765279 22 C 9.284180 7.446876 7.594043 7.342826 7.879629 23 C 9.285329 7.636650 7.628380 7.536964 7.918440 24 C 8.402673 6.804458 6.607820 6.599998 6.859494 25 C 7.418234 5.607331 5.350837 5.237087 5.548842 26 C 3.205116 2.506567 1.523982 2.531170 3.006492 27 C 3.592856 3.568772 2.536965 3.623759 3.675422 28 C 4.221181 4.698788 3.806975 4.768891 4.683817 29 C 4.521314 5.054416 4.348111 5.121329 5.137439 30 C 4.214176 4.367913 3.843129 4.414492 4.679885 31 C 3.558523 3.090518 2.553830 3.112256 3.643528 32 H 3.132467 4.460881 5.181551 6.618731 7.568323 33 H 1.081515 2.856865 3.537727 4.810495 5.840017 34 H 4.348821 2.645260 1.931025 2.509669 3.071937 35 H 4.876916 2.762400 2.165313 1.092981 2.159902 36 H 8.138813 5.719156 5.868599 4.950109 5.679085 37 H 8.632649 6.514210 6.807171 6.304169 7.042549 38 H 10.123069 8.306560 8.554135 8.274259 8.860710 39 H 8.657618 7.268969 6.957007 7.080263 7.202180 40 H 6.864918 5.126899 4.638939 4.612775 4.771691 41 H 3.906258 3.820707 2.739666 3.875077 3.819062 42 H 5.344955 6.099435 5.431047 6.173120 6.106522 43 H 4.867302 5.044426 4.688195 5.085135 5.397078 44 H 2.736067 1.091209 2.188959 2.810566 4.234382 45 H 3.312031 1.091442 2.178590 2.765463 4.188990 46 H 6.001371 4.198217 2.769873 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169644 1.092016 48 H 5.788079 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539918 4.939359 3.765106 2.455004 2.421152 25 C 4.155709 3.758874 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758810 10.319614 6.777509 27 C 4.886750 7.252603 6.585456 10.596478 7.417819 28 C 6.136800 8.537813 7.935504 11.943767 8.799176 29 C 6.574815 8.974339 8.560634 12.967988 9.573814 30 C 5.854492 8.179342 7.946962 12.750323 9.092492 31 C 4.506587 6.813977 6.585663 11.490550 7.752108 32 H 6.802736 8.040506 7.144869 9.018477 7.253430 33 H 5.688132 7.593722 7.199277 11.311368 8.078079 34 H 2.489414 4.245082 3.229227 7.127256 3.829901 35 H 2.120821 4.259100 4.328715 9.803629 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818106 2.734905 2.724663 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185301 5.879610 4.636445 2.673580 3.405810 40 H 3.776283 4.027392 2.685768 4.597589 2.150692 41 H 4.924948 7.180558 6.337317 9.863994 6.984302 42 H 7.639954 10.041083 9.638747 13.993077 10.647230 43 H 6.488290 8.720015 8.631025 13.624686 9.850627 44 H 3.342998 5.069761 4.941470 9.816824 6.063081 45 H 2.571648 3.923352 3.505802 8.053028 4.429469 46 H 2.756882 4.791188 4.174125 8.553947 5.068642 47 H 2.695084 4.494725 4.395863 9.426971 5.581255 48 H 3.437676 5.711741 5.399183 10.229351 6.521016 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038252 9.086651 9.048542 7.955414 6.740455 27 C 8.739140 9.657209 9.422710 8.216053 7.123672 28 C 10.121049 11.043098 10.790940 9.565943 8.494035 29 C 10.854821 11.875944 11.752522 10.585830 9.433789 30 C 10.305445 11.423953 11.461824 10.391283 9.153604 31 C 8.942483 10.082139 10.175673 9.154086 7.887112 32 H 8.053425 8.508904 8.218366 7.430783 6.913911 33 H 9.089897 10.064496 10.129240 9.234707 8.168127 34 H 5.155123 6.041662 5.872945 4.756763 3.573869 35 H 6.798190 8.069737 8.394606 7.545761 6.169696 36 H 2.924857 4.245393 5.261180 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130274 8.762103 7.500369 6.509242 42 H 11.934122 12.945648 12.796108 11.610046 10.478230 43 H 11.013404 12.183966 12.307542 11.286133 10.016437 44 H 7.009657 8.170422 8.489810 7.732936 6.498090 45 H 5.364774 6.456105 6.741633 6.029185 4.846695 46 H 6.425436 7.411111 7.280413 6.125340 4.893939 47 H 6.780611 7.934278 8.075976 7.110802 5.798543 48 H 7.825702 8.926552 8.915973 7.805405 6.523572 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533513 5.463563 6.245194 7.015553 7.070522 33 H 3.044791 3.538999 3.907027 3.884083 3.429566 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021711 4.065968 36 H 7.287388 8.326592 9.605356 10.008503 9.167032 37 H 8.326579 9.166259 10.530223 11.147903 10.474810 38 H 10.060578 10.676147 12.062269 12.863719 12.365115 39 H 8.192037 8.270450 9.572213 10.686529 10.632264 40 H 5.930982 6.198394 7.549227 8.540924 8.353820 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990456 4.917540 4.969179 4.034984 45 H 3.457247 4.471190 5.688343 6.113775 5.417534 46 H 3.347472 3.694248 4.800366 5.516667 5.290030 47 H 4.007626 4.731024 5.656756 5.990226 5.435540 48 H 2.667861 3.178202 3.938772 4.281107 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376471 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966282 4.925168 0.000000 35 H 2.796648 7.125229 4.720384 3.515221 0.000000 36 H 7.805762 8.861674 8.518182 5.285765 5.201913 37 H 9.093285 8.518403 9.254979 5.684147 6.805437 38 H 11.009694 9.277429 10.904789 7.065700 8.938833 39 H 9.467727 7.466161 9.520611 5.037330 8.088527 40 H 7.143614 6.519842 7.581214 2.783121 5.628331 41 H 3.371841 5.124938 4.127955 3.185735 4.516324 42 H 3.388286 7.773969 4.646097 6.937072 6.028473 43 H 2.134547 7.863796 3.942480 6.556776 4.534103 44 H 2.799660 5.165072 2.694390 3.631110 2.580063 45 H 4.099120 4.604424 3.798660 2.526054 3.094567 46 H 4.288515 7.319737 6.177147 2.624156 3.062930 47 H 4.442090 8.545831 6.759368 3.894078 2.514814 48 H 3.111742 7.776605 5.647108 3.725569 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304715 0.000000 38 H 4.709145 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959722 2.479204 0.000000 41 H 8.257332 8.866668 10.172195 7.450041 5.536438 42 H 11.070714 12.230988 13.937764 11.671741 9.566040 43 H 9.655815 11.097061 13.091909 11.581371 9.260961 44 H 5.955803 7.009122 8.973023 8.261347 6.070402 45 H 4.829093 5.474586 7.277552 6.600949 4.538251 46 H 5.804377 6.861055 8.438324 6.353483 4.009320 47 H 5.388485 6.968897 8.867566 7.527579 5.133083 48 H 6.710691 8.105473 9.918258 8.070926 5.680747 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966488 4.506679 0.000000 45 H 4.552400 7.169194 6.066691 1.778073 0.000000 46 H 3.522735 6.479681 6.126826 4.755438 4.377614 47 H 4.896006 6.910716 6.020190 4.915418 4.848547 48 H 3.518283 5.183661 4.622086 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932100609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000007 -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 3.66D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000163 -0.000002954 -0.000001229 2 9 -0.000000990 -0.000001334 -0.000000280 3 9 0.000001064 0.000002917 0.000000920 4 8 0.000000451 0.000000863 0.000000245 5 7 -0.000002128 0.000000771 0.000000773 6 7 -0.000001914 0.000001391 0.000001293 7 7 -0.000003002 0.000002083 0.000001679 8 7 0.000000644 -0.000000921 -0.000000639 9 7 0.000001259 0.000001114 0.000000156 10 6 -0.000002657 0.000002332 0.000001641 11 6 -0.000002355 0.000001287 0.000001204 12 6 -0.000001514 -0.000000382 0.000000271 13 6 -0.000000106 -0.000000004 -0.000000000 14 6 0.000000542 -0.000001128 -0.000000572 15 6 0.000001864 -0.000000857 -0.000000864 16 6 0.000000323 -0.000001499 -0.000000797 17 6 0.000000124 -0.000002588 -0.000001167 18 6 0.000000395 -0.000001531 -0.000000624 19 6 0.000000984 0.000000975 -0.000000178 20 6 0.000000650 -0.000000894 -0.000000568 21 6 0.000000192 -0.000001492 -0.000000598 22 6 0.000000491 -0.000001028 -0.000000550 23 6 0.000001019 0.000000141 -0.000000111 24 6 0.000001387 0.000000756 0.000000103 25 6 0.000001293 0.000000228 -0.000000257 26 6 -0.000000016 0.000000416 0.000000178 27 6 0.000000534 0.000001526 0.000000468 28 6 0.000000511 0.000001848 0.000000637 29 6 0.000000079 0.000001153 0.000000447 30 6 -0.000000456 0.000000061 0.000000136 31 6 -0.000000485 -0.000000267 0.000000061 32 1 -0.000002839 0.000002941 0.000001997 33 1 -0.000002590 0.000000780 0.000001076 34 1 0.000000500 0.000000562 0.000000105 35 1 0.000000129 -0.000001752 -0.000000761 36 1 0.000000038 -0.000003293 -0.000001367 37 1 -0.000000308 -0.000002300 -0.000000869 38 1 0.000000006 -0.000001330 -0.000000580 39 1 0.000001820 0.000001614 0.000000124 40 1 0.000001545 0.000000618 -0.000000217 41 1 0.000000873 0.000002055 0.000000604 42 1 0.000000117 0.000001497 0.000000583 43 1 -0.000000823 -0.000000479 0.000000027 44 1 -0.000001861 -0.000000885 0.000000132 45 1 -0.000001461 -0.000000560 0.000000202 46 1 0.000002265 -0.000000196 -0.000000719 47 1 0.000002292 -0.000001630 -0.000001314 48 1 0.000001951 -0.000000619 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 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 0.000000474 RMS 0.000000099 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= 2.96D-11 DEPred=-2.97D-12 R=-9.96D+00 Trust test=-9.96D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.35334039D-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: 0.26185 0.73815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 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D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 -0.00000 0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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=-1.012362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.947440 6.664909 2 9 0 -2.011506 10.803147 2.889739 3 9 0 2.350428 9.529462 -0.057391 4 8 0 1.107019 8.410675 4.442215 5 7 0 1.134177 11.170689 5.057509 6 7 0 2.182719 10.901410 5.860923 7 7 0 2.701764 12.555580 4.412712 8 7 0 -0.483066 7.355956 6.490669 9 7 0 3.712703 4.225025 12.039369 10 6 0 3.095499 11.756010 5.439325 11 6 0 1.462236 12.152968 4.199064 12 6 0 -0.086747 10.392944 5.137923 13 6 0 -0.044997 9.172811 4.182697 14 6 0 -1.330251 8.307960 4.366115 15 6 0 -1.303590 7.079382 3.446954 16 6 0 -1.463256 7.860835 5.798743 17 6 0 -2.194714 7.255912 8.035810 18 6 0 -0.876006 7.013140 7.769665 19 6 0 2.938092 4.698313 11.320501 20 6 0 0.107473 6.424449 8.696817 21 6 0 -0.142998 6.372017 10.074295 22 6 0 0.779601 5.803830 10.938402 23 6 0 1.975775 5.285784 10.427672 24 6 0 2.242417 5.340264 9.055335 25 6 0 1.310184 5.907539 8.199280 26 6 0 0.061076 9.664471 2.744108 27 6 0 1.175287 9.353172 1.965815 28 6 0 1.265835 9.842494 0.671814 29 6 0 0.286638 10.641020 0.103427 30 6 0 -0.829850 10.957623 0.870887 31 6 0 -0.920230 10.467508 2.162853 32 1 0 4.075920 11.808779 5.890968 33 1 0 0.774590 12.537113 3.457950 34 1 0 0.973772 7.975260 5.303787 35 1 0 -2.195505 8.928254 4.118770 36 1 0 -2.751232 7.051390 8.938360 37 1 0 -1.057098 6.792563 10.479340 38 1 0 0.584393 5.766372 12.004036 39 1 0 3.171415 4.937517 8.667886 40 1 0 1.505827 5.947228 7.134017 41 1 0 1.965601 8.736362 2.373614 42 1 0 0.400003 11.002649 -0.911410 43 1 0 -1.629124 11.578438 0.483687 44 1 0 -0.935011 11.038174 4.903696 45 1 0 -0.171305 10.052917 6.171595 46 1 0 -0.415661 6.478945 3.655540 47 1 0 -2.191457 6.465200 3.611186 48 1 0 -1.283133 7.386022 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828296 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660533 4.226026 4.800437 0.000000 5 N 5.455318 3.837921 5.507730 2.827897 0.000000 6 N 5.987610 5.140926 6.077566 3.061638 1.348120 7 N 7.641837 5.254082 5.409495 4.441207 2.188838 8 N 2.555509 5.214014 7.458546 2.799458 4.384246 9 N 9.343828 12.639383 13.278722 9.056822 10.180247 10 C 7.260407 5.787040 5.977167 4.017406 2.082106 11 C 6.584085 3.950092 5.078294 3.766969 1.345147 12 C 4.072518 2.987858 5.803164 2.416294 1.449831 13 C 4.022195 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723255 3.831195 5.624515 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957838 4.272146 17 C 1.716959 6.252879 9.556529 5.014863 5.939468 18 C 2.539534 6.282292 8.832019 4.117939 5.355543 19 C 8.188716 11.525852 12.375046 8.027782 9.185360 20 C 3.984517 7.575303 9.555527 4.800607 6.068400 21 C 4.696666 8.645466 10.901270 6.118741 7.058794 22 C 6.071687 9.877471 11.715600 7.007375 7.969555 23 C 6.755366 10.156778 11.317496 6.807745 8.011183 24 C 6.293535 9.271112 10.030096 5.656628 7.155744 25 C 4.977567 7.949328 9.075960 4.519127 6.132084 26 C 5.240833 2.369259 3.620463 2.355752 2.961767 27 C 6.417442 3.621010 2.346358 2.650569 3.586591 28 C 7.575754 4.072224 1.343901 4.036242 4.584294 29 C 7.801860 3.615423 2.349607 4.946973 5.053890 30 C 6.868954 2.344342 3.607701 4.795079 4.629320 31 C 5.549095 1.353477 4.062833 3.679102 3.618576 32 H 8.065748 6.861153 6.599665 4.739237 3.123406 33 H 6.731997 3.330440 4.887417 4.255205 2.134246 34 H 4.165590 4.768275 5.749169 0.974499 3.208917 35 H 2.834427 2.249355 6.202199 3.358447 4.122685 36 H 2.452827 7.156025 10.634440 6.078575 6.864841 37 H 4.417731 8.636997 11.407215 6.614270 7.305199 38 H 6.771102 10.732111 12.757654 8.027866 8.818342 39 H 7.120634 9.729093 9.893959 5.846439 7.485826 40 H 4.918530 7.346120 8.078496 3.670616 5.633343 41 H 6.582507 4.511691 2.585901 2.263259 3.717594 42 H 8.834318 4.505986 2.589167 5.989950 6.016249 43 H 7.291849 2.556634 4.508647 5.761175 5.359285 44 H 4.094817 2.295670 6.138623 3.359553 2.079124 45 H 3.531336 3.836634 6.740430 2.705887 2.048142 46 H 4.207383 4.672461 5.544615 2.582439 5.136144 47 H 3.481041 4.401210 6.593699 3.918599 5.940818 48 H 4.619221 3.528216 4.881588 3.307318 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480316 6.441827 0.000000 9 N 9.224325 11.339579 7.628583 0.000000 10 C 1.319565 1.359512 5.768182 10.032810 0.000000 11 C 2.201651 1.320671 5.661004 11.374852 2.088868 12 C 2.435517 3.602599 3.348176 10.005448 3.474979 13 C 3.281344 4.363568 2.969781 10.016396 4.256142 14 C 4.615344 5.856756 2.477451 10.048909 5.712101 15 C 5.708721 6.853049 3.164483 10.350852 6.722527 16 C 4.747853 6.427216 1.301705 8.885667 6.006981 17 C 6.097681 8.073959 2.308075 7.753215 7.414781 18 C 5.302616 7.401906 1.381215 6.860045 6.610458 19 C 8.297951 10.464705 6.488041 1.157927 9.188259 20 C 5.691407 7.916733 2.466481 5.385889 6.925684 21 C 6.608847 8.853397 3.731776 4.830892 7.807572 22 C 7.330406 9.584648 4.877064 3.508253 8.428029 23 C 7.241083 9.463443 5.082471 2.596092 8.246285 24 C 6.413593 8.592191 4.250740 3.508555 7.413844 25 C 5.582829 7.776313 2.869322 4.832105 6.708898 26 C 3.968114 4.256287 4.434191 11.372064 4.565792 27 C 4.310897 4.309623 5.216638 11.585028 4.639625 28 C 5.374833 4.839115 6.565105 12.913730 5.453290 29 C 6.067264 5.297953 7.223639 13.977469 6.132268 30 C 5.829168 5.250741 6.683877 13.809333 6.075888 31 C 4.846885 4.747710 5.348165 12.568940 5.340561 32 H 2.099626 2.152036 6.400908 9.769754 1.080737 33 H 3.229959 2.150793 6.133797 12.303011 3.150013 34 H 3.214702 4.975872 1.978536 8.181325 4.337530 35 H 5.108551 6.101404 3.321215 10.943636 6.142865 36 H 6.974034 8.972890 3.350899 7.706300 8.280154 37 H 6.979170 9.173079 4.068958 5.637104 8.202537 38 H 8.164625 10.402154 5.836392 3.487595 9.234547 39 H 6.665176 8.738533 4.893296 3.488200 7.544615 40 H 5.159736 7.246108 2.520736 5.647899 6.256276 41 H 4.110462 4.391614 4.985141 10.808855 4.448992 42 H 7.003773 6.004662 8.298733 14.987757 6.940107 43 H 6.625948 5.928628 7.431462 14.701755 6.849229 44 H 3.264235 3.971110 4.035030 10.905874 4.128825 45 H 2.521486 4.196608 2.733605 9.136773 3.756162 46 H 5.583323 6.871472 2.968443 9.613123 6.584645 47 H 6.623797 7.853583 3.464602 10.531465 7.699783 48 H 6.029636 6.830786 4.169477 11.308898 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551042 1.534591 0.000000 16 C 5.435061 2.956863 2.518798 1.506663 2.483359 17 C 7.216305 4.762588 4.810641 3.914175 4.677912 18 C 6.680898 4.355693 4.268617 3.669748 4.344312 19 C 10.414648 8.933238 8.936901 8.922544 9.254950 20 C 7.408177 5.334078 5.287156 4.936562 5.475499 21 C 8.397291 6.367007 6.524184 6.143351 6.765278 22 C 9.284192 7.446884 7.594047 7.342827 7.879626 23 C 9.285338 7.636656 7.628382 7.536964 7.918437 24 C 8.402677 6.804461 6.607820 6.599997 6.859492 25 C 7.418236 5.607332 5.350837 5.237086 5.548840 26 C 3.205115 2.506567 1.523982 2.531170 3.006492 27 C 3.592854 3.568771 2.536965 3.623760 3.675422 28 C 4.221179 4.698788 3.806975 4.768891 4.683817 29 C 4.521312 5.054416 4.348111 5.121329 5.137438 30 C 4.214175 4.367914 3.843129 4.414492 4.679883 31 C 3.558522 3.090518 2.553830 3.112255 3.643526 32 H 3.132467 4.460881 5.181551 6.618731 7.568324 33 H 1.081515 2.856865 3.537727 4.810494 5.840015 34 H 4.348822 2.645261 1.931025 2.509669 3.071937 35 H 4.876914 2.762399 2.165313 1.092981 2.159902 36 H 8.138816 5.719159 5.868600 4.950109 5.679083 37 H 8.632662 6.514219 6.807176 6.304170 7.042547 38 H 10.123083 8.306570 8.554140 8.274260 8.860707 39 H 8.657620 7.268970 6.957006 7.080262 7.202178 40 H 6.864915 5.126897 4.638936 4.612773 4.771690 41 H 3.906256 3.820707 2.739666 3.875078 3.819064 42 H 5.344953 6.099435 5.431047 6.173120 6.106521 43 H 4.867301 5.044427 4.688195 5.085135 5.397076 44 H 2.736067 1.091209 2.188959 2.810566 4.234381 45 H 3.312031 1.091442 2.178590 2.765463 4.188991 46 H 6.001370 4.198217 2.769873 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024274 2.501931 3.721214 1.401046 22 C 5.973088 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455003 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861022 6.236334 5.758811 10.319616 6.777510 27 C 4.886750 7.252603 6.585456 10.596478 7.417819 28 C 6.136800 8.537813 7.935504 11.943767 8.799176 29 C 6.574815 8.974340 8.560635 12.967989 9.573815 30 C 5.854492 8.179343 7.946963 12.750325 9.092493 31 C 4.506587 6.813978 6.585663 11.490553 7.752109 32 H 6.802738 8.040510 7.144874 9.018493 7.253438 33 H 5.688132 7.593725 7.199280 11.311377 8.078083 34 H 2.489414 4.245081 3.229227 7.127257 3.829901 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861873 5.068431 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673579 3.405810 40 H 3.776282 4.027393 2.685768 4.597589 2.150692 41 H 4.924948 7.180558 6.337317 9.863993 6.984301 42 H 7.639954 10.041083 9.638748 13.993077 10.647231 43 H 6.488290 8.720016 8.631026 13.624688 9.850628 44 H 3.342999 5.069763 4.941473 9.816830 6.063085 45 H 2.571649 3.923356 3.505806 8.053035 4.429474 46 H 2.756881 4.791187 4.174124 8.553943 5.068640 47 H 2.695084 4.494723 4.395861 9.426967 5.581252 48 H 3.437676 5.711740 5.399182 10.229349 6.521015 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086654 9.048543 7.955414 6.740453 27 C 8.739142 9.657211 9.422710 8.216051 7.123670 28 C 10.121051 11.043100 10.790940 9.565941 8.494032 29 C 10.854823 11.875947 11.752523 10.585828 9.433787 30 C 10.305449 11.423957 11.461825 10.391282 9.153603 31 C 8.942486 10.082142 10.175675 9.154086 7.887111 32 H 8.053438 8.508920 8.218379 7.430790 6.913916 33 H 9.089906 10.064506 10.129247 9.234710 8.168128 34 H 5.155125 6.041664 5.872946 4.756762 3.573867 35 H 6.798192 8.069738 8.394606 7.545760 6.169695 36 H 2.924856 4.245393 5.261180 5.279978 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326872 9.130275 8.762102 7.500367 6.509239 42 H 11.934124 12.945651 12.796109 11.610044 10.478228 43 H 11.013408 12.183970 12.307544 11.286133 10.016436 44 H 7.009665 8.170430 8.489816 7.732938 6.498091 45 H 5.364783 6.456114 6.741640 6.029188 4.846697 46 H 6.425433 7.411108 7.280410 6.125338 4.893937 47 H 6.780608 7.934273 8.075972 7.110800 5.798541 48 H 7.825701 8.926550 8.915971 7.805403 6.523570 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533512 5.463561 6.245191 7.015551 7.070521 33 H 3.044789 3.538997 3.907025 3.884081 3.429564 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065968 36 H 7.287388 8.326593 9.605357 10.008504 9.167033 37 H 8.326583 9.166263 10.530226 11.147907 10.474815 38 H 10.060582 10.676150 12.062272 12.863723 12.365120 39 H 8.192035 8.270447 9.572209 10.686526 10.632261 40 H 5.930978 6.198389 7.549223 8.540920 8.353816 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917540 4.969179 4.034984 45 H 3.457247 4.471190 5.688342 6.113775 5.417535 46 H 3.347471 3.694248 4.800366 5.516666 5.290028 47 H 4.007625 4.731024 5.656756 5.990225 5.435538 48 H 2.667861 3.178203 3.938772 4.281105 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376470 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966283 4.925169 0.000000 35 H 2.796649 7.125229 4.720382 3.515221 0.000000 36 H 7.805763 8.861679 8.518185 5.285765 5.201913 37 H 9.093290 8.518418 9.254991 5.684150 6.805439 38 H 11.009699 9.277448 10.904802 7.065702 8.938834 39 H 9.467725 7.466166 9.520612 5.037328 8.088526 40 H 7.143610 6.519841 7.581211 2.783117 5.628329 41 H 3.371841 5.124936 4.127953 3.185736 4.516325 42 H 3.388286 7.773967 4.646095 6.937072 6.028473 43 H 2.134547 7.863795 3.942479 6.556776 4.534103 44 H 2.799661 5.165072 2.694389 3.631111 2.580062 45 H 4.099121 4.604425 3.798660 2.526054 3.094566 46 H 4.288513 7.319738 6.177146 2.624157 3.062930 47 H 4.442089 8.545832 6.759366 3.894078 2.514814 48 H 3.111740 7.776605 5.647105 3.725569 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866671 10.172197 7.450037 5.536433 42 H 11.070714 12.230992 13.937768 11.671738 9.566035 43 H 9.655816 11.097067 13.091914 11.581369 9.260957 44 H 5.955806 7.009132 8.973033 8.261348 6.070400 45 H 4.829097 5.474596 7.277563 6.600951 4.538250 46 H 5.804375 6.861053 8.438321 6.353481 4.009319 47 H 5.388483 6.968893 8.867561 7.527577 5.133083 48 H 6.710689 8.105472 9.918256 8.070924 5.680745 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966488 4.506679 0.000000 45 H 4.552399 7.169194 6.066691 1.778074 0.000000 46 H 3.522736 6.479679 6.126824 4.755438 4.377615 47 H 4.896007 6.910715 6.020188 4.915417 4.848547 48 H 3.518285 5.183660 4.622084 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930627877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000007 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1362 735. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000020 -0.000002916 -0.000001231 2 9 -0.000000985 -0.000001323 -0.000000266 3 9 0.000001036 0.000002897 0.000000899 4 8 0.000000444 0.000000854 0.000000231 5 7 -0.000002036 0.000000632 0.000000941 6 7 -0.000002120 0.000001438 0.000001030 7 7 -0.000002797 0.000002234 0.000001766 8 7 0.000000585 -0.000000954 -0.000000491 9 7 0.000001272 0.000001272 0.000000143 10 6 -0.000002628 0.000002254 0.000001655 11 6 -0.000002550 0.000001138 0.000001297 12 6 -0.000001372 -0.000000229 0.000000286 13 6 -0.000000106 0.000000003 0.000000032 14 6 0.000000536 -0.000001103 -0.000000625 15 6 0.000001837 -0.000000864 -0.000000878 16 6 0.000000456 -0.000001567 -0.000000721 17 6 0.000000211 -0.000002632 -0.000001137 18 6 0.000000476 -0.000001510 -0.000000808 19 6 0.000001313 0.000000655 0.000000158 20 6 0.000000611 -0.000000921 -0.000000564 21 6 0.000000195 -0.000001420 -0.000000690 22 6 0.000000240 -0.000000818 -0.000000422 23 6 0.000000905 0.000000238 -0.000000248 24 6 0.000001384 0.000000731 -0.000000243 25 6 0.000001167 0.000000169 -0.000000278 26 6 -0.000000032 0.000000395 0.000000150 27 6 0.000000490 0.000001472 0.000000480 28 6 0.000000546 0.000001845 0.000000613 29 6 0.000000067 0.000001196 0.000000464 30 6 -0.000000432 0.000000107 0.000000178 31 6 -0.000000467 -0.000000271 0.000000017 32 1 -0.000002818 0.000002947 0.000001996 33 1 -0.000002632 0.000000850 0.000001015 34 1 0.000000488 0.000000551 0.000000086 35 1 0.000000122 -0.000001747 -0.000000763 36 1 0.000000027 -0.000003289 -0.000001366 37 1 -0.000000263 -0.000002277 -0.000000858 38 1 0.000000058 -0.000001290 -0.000000520 39 1 0.000001856 0.000001555 0.000000140 40 1 0.000001533 0.000000558 -0.000000172 41 1 0.000000862 0.000002026 0.000000596 42 1 0.000000127 0.000001511 0.000000588 43 1 -0.000000810 -0.000000457 0.000000041 44 1 -0.000001859 -0.000000912 0.000000156 45 1 -0.000001483 -0.000000577 0.000000164 46 1 0.000002277 -0.000000202 -0.000000714 47 1 0.000002294 -0.000001630 -0.000001319 48 1 0.000001953 -0.000000617 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 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 0.000000237 RMS 0.000000039 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= 1.23D-11 DEPred=-1.01D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.09279195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00479840D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15803 0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 -0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 -0.00000 0.00000 0.00000 0.00000 1.23694 D6 -0.88287 0.00000 0.00000 0.00000 0.00000 -0.88287 D7 -2.98106 -0.00000 0.00000 0.00000 0.00000 -2.98106 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 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0.00000 0.00000 0.00000 0.00052 D104 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 -0.00000 -0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.142088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947458 6.664914 2 9 0 -2.011505 10.803144 2.889740 3 9 0 2.350429 9.529466 -0.057392 4 8 0 1.107021 8.410673 4.442213 5 7 0 1.134175 11.170690 5.057507 6 7 0 2.182721 10.901411 5.860916 7 7 0 2.701752 12.555592 4.412713 8 7 0 -0.483066 7.355950 6.490667 9 7 0 3.712698 4.225016 12.039370 10 6 0 3.095494 11.756019 5.439320 11 6 0 1.462225 12.152975 4.199067 12 6 0 -0.086746 10.392940 5.137923 13 6 0 -0.044995 9.172808 4.182696 14 6 0 -1.330248 8.307955 4.366113 15 6 0 -1.303583 7.079376 3.446955 16 6 0 -1.463254 7.860834 5.798742 17 6 0 -2.194709 7.255929 8.035815 18 6 0 -0.876005 7.013143 7.769666 19 6 0 2.938088 4.698305 11.320502 20 6 0 0.107473 6.424448 8.696817 21 6 0 -0.142997 6.372019 10.074295 22 6 0 0.779601 5.803830 10.938403 23 6 0 1.975772 5.285778 10.427672 24 6 0 2.242412 5.340254 9.055335 25 6 0 1.310180 5.907532 8.199280 26 6 0 0.061078 9.664469 2.744107 27 6 0 1.175289 9.353172 1.965813 28 6 0 1.265836 9.842496 0.671813 29 6 0 0.286639 10.641023 0.103427 30 6 0 -0.829849 10.957624 0.870888 31 6 0 -0.920229 10.467507 2.162853 32 1 0 4.075917 11.808790 5.890960 33 1 0 0.774575 12.537121 3.457957 34 1 0 0.973773 7.975255 5.303783 35 1 0 -2.195503 8.928247 4.118765 36 1 0 -2.751226 7.051417 8.938368 37 1 0 -1.057095 6.792569 10.479341 38 1 0 0.584394 5.766374 12.004037 39 1 0 3.171408 4.937504 8.667885 40 1 0 1.505823 5.947219 7.134017 41 1 0 1.965602 8.736361 2.373612 42 1 0 0.400003 11.002653 -0.911409 43 1 0 -1.629124 11.578439 0.483689 44 1 0 -0.935013 11.038168 4.903699 45 1 0 -0.171301 10.052911 6.171594 46 1 0 -0.415654 6.478940 3.655544 47 1 0 -2.191450 6.465193 3.611186 48 1 0 -1.283124 7.386013 2.398784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828286 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660531 4.226026 4.800438 0.000000 5 N 5.455303 3.837917 5.507729 2.827900 0.000000 6 N 5.987599 5.140922 6.077560 3.061638 1.348120 7 N 7.641822 5.254075 5.409502 4.441215 2.188838 8 N 2.555509 5.214015 7.458548 2.799461 4.384251 9 N 9.343829 12.639383 13.278728 9.056825 10.180254 10 C 7.260395 5.787035 5.977166 4.017411 2.082106 11 C 6.584068 3.950086 5.078303 3.766977 1.345147 12 C 4.072502 2.987857 5.803164 2.416294 1.449831 13 C 4.022189 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840138 15 C 3.723264 3.831200 5.624517 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957839 4.272144 17 C 1.716959 6.252870 9.556529 5.014861 5.939456 18 C 2.539534 6.282288 8.832021 4.117939 5.355541 19 C 8.188716 11.525852 12.375053 8.027786 9.185367 20 C 3.984517 7.575301 9.555531 4.800609 6.068402 21 C 4.696665 8.645463 10.901272 6.118743 7.058794 22 C 6.071687 9.877469 11.715604 7.007376 7.969557 23 C 6.755367 10.156778 11.317501 6.807748 8.011189 24 C 6.293536 9.271113 10.030103 5.656632 7.155753 25 C 4.977568 7.949328 9.075966 4.519131 6.132091 26 C 5.240828 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650570 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801856 3.615423 2.349607 4.946973 5.053887 30 C 6.868947 2.344342 3.607701 4.795079 4.629316 31 C 5.549087 1.353477 4.062834 3.679102 3.618572 32 H 8.065738 6.861148 6.599661 4.739242 3.123406 33 H 6.731977 3.330434 4.887431 4.255215 2.134246 34 H 4.165588 4.768275 5.749170 0.974498 3.208922 35 H 2.834425 2.249355 6.202197 3.358447 4.122686 36 H 2.452826 7.156014 10.634439 6.078573 6.864825 37 H 4.417730 8.636993 11.407216 6.614271 7.305196 38 H 6.771101 10.732109 12.757657 8.027867 8.818343 39 H 7.120635 9.729095 9.893967 5.846444 7.485837 40 H 4.918532 7.346121 8.078503 3.670621 5.633353 41 H 6.582505 4.511691 2.585901 2.263260 3.717596 42 H 8.834314 4.505986 2.589167 5.989950 6.016245 43 H 7.291841 2.556634 4.508647 5.761175 5.359280 44 H 4.094796 2.295670 6.138626 3.359554 2.079124 45 H 3.531321 3.836635 6.740430 2.705885 2.048142 46 H 4.207391 4.672466 5.544620 2.582436 5.136145 47 H 3.481056 4.401213 6.593700 3.918597 5.940818 48 H 4.619229 3.528223 4.881587 3.307314 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480325 6.441836 0.000000 9 N 9.224336 11.339595 7.628584 0.000000 10 C 1.319565 1.359512 5.768192 10.032826 0.000000 11 C 2.201651 1.320671 5.661011 11.374863 2.088868 12 C 2.435518 3.602599 3.348178 10.005450 3.474980 13 C 3.281343 4.363572 2.969783 10.016398 4.256144 14 C 4.615345 5.856759 2.477451 10.048909 5.712103 15 C 5.708720 6.853054 3.164478 10.350847 6.722529 16 C 4.747854 6.427217 1.301705 8.885667 6.006983 17 C 6.097674 8.073948 2.308074 7.753216 7.414772 18 C 5.302618 7.401907 1.381215 6.860045 6.610461 19 C 8.297963 10.464720 6.488041 1.157927 9.188275 20 C 5.691414 7.916740 2.466481 5.385890 6.925692 21 C 6.608852 8.853400 3.731777 4.830892 7.807578 22 C 7.330413 9.584654 4.877065 3.508253 8.428039 23 C 7.241093 9.463456 5.082471 2.596093 8.246300 24 C 6.413606 8.592208 4.250739 3.508555 7.413862 25 C 5.582840 7.776328 2.869321 4.832105 6.708914 26 C 3.968110 4.256289 4.434193 11.372067 4.565790 27 C 4.310892 4.309629 5.216641 11.585032 4.639625 28 C 5.374827 4.839119 6.565107 12.913735 5.453287 29 C 6.067257 5.297952 7.223641 13.977473 6.132262 30 C 5.829162 5.250737 6.683879 13.809335 6.075881 31 C 4.846880 4.747706 5.348166 12.568942 5.340556 32 H 2.099626 2.152036 6.400919 9.769775 1.080737 33 H 3.229959 2.150793 6.133802 12.303020 3.150013 34 H 3.214707 4.975882 1.978539 8.181328 4.337539 35 H 5.108553 6.101405 3.321216 10.943637 6.142866 36 H 6.974023 8.972874 3.350899 7.706300 8.280142 37 H 6.979172 9.173077 4.068959 5.637104 8.202539 38 H 8.164631 10.402159 5.836392 3.487595 9.234554 39 H 6.665191 8.738555 4.893296 3.488201 7.544637 40 H 5.159748 7.246126 2.520735 5.647900 6.256294 41 H 4.110459 4.391625 4.985144 10.808860 4.448995 42 H 7.003765 6.004660 8.298734 14.987762 6.940101 43 H 6.625941 5.928620 7.431463 14.701756 6.849221 44 H 3.264235 3.971108 4.035029 10.905873 4.128824 45 H 2.521487 4.196607 2.733607 9.136772 3.756162 46 H 5.583321 6.871479 2.968436 9.613116 6.584647 47 H 6.623797 7.853587 3.464597 10.531460 7.699785 48 H 6.029633 6.830790 4.169473 11.308893 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956859 2.518798 1.506663 2.483359 17 C 7.216292 4.762575 4.810636 3.914175 4.677917 18 C 6.680896 4.355688 4.268616 3.669748 4.344311 19 C 10.414658 8.933239 8.936903 8.922544 9.254945 20 C 7.408180 5.334076 5.287156 4.936561 5.475496 21 C 8.397291 6.367004 6.524183 6.143351 6.765276 22 C 9.284195 7.446882 7.594047 7.342827 7.879623 23 C 9.285346 7.636657 7.628384 7.536964 7.918433 24 C 8.402690 6.804464 6.607822 6.599997 6.859486 25 C 7.418246 5.607334 5.350839 5.237085 5.548835 26 C 3.205119 2.506567 1.523982 2.531170 3.006494 27 C 3.592862 3.568772 2.536965 3.623759 3.675423 28 C 4.221185 4.698788 3.806975 4.768891 4.683819 29 C 4.521313 5.054415 4.348111 5.121330 5.137442 30 C 4.214173 4.367913 3.843128 4.414492 4.679888 31 C 3.558520 3.090517 2.553830 3.112256 3.643530 32 H 3.132467 4.460882 5.181552 6.618733 7.568325 33 H 1.081515 2.856865 3.537731 4.810496 5.840021 34 H 4.348831 2.645262 1.931025 2.509668 3.071932 35 H 4.876914 2.762401 2.165313 1.092981 2.159902 36 H 8.138798 5.719143 5.868594 4.950109 5.679090 37 H 8.632657 6.514214 6.807174 6.304170 7.042547 38 H 10.123084 8.306567 8.554140 8.274260 8.860705 39 H 8.657636 7.268974 6.957009 7.080261 7.202171 40 H 6.864929 5.126900 4.638939 4.612772 4.771684 41 H 3.906268 3.820707 2.739667 3.875077 3.819063 42 H 5.344954 6.099435 5.431046 6.173120 6.106525 43 H 4.867295 5.044426 4.688195 5.085136 5.397082 44 H 2.736065 1.091209 2.188959 2.810564 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001377 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758810 10.319619 6.777510 27 C 4.886750 7.252602 6.585457 10.596483 7.417821 28 C 6.136800 8.537811 7.935504 11.943772 8.799178 29 C 6.574815 8.974337 8.560635 12.967993 9.573816 30 C 5.854491 8.179338 7.946961 12.750328 9.092493 31 C 4.506586 6.813972 6.585662 11.490554 7.752108 32 H 6.802741 8.040504 7.144879 9.018513 7.253449 33 H 5.688129 7.593709 7.199276 11.311385 8.078085 34 H 2.489414 4.245081 3.229228 7.127260 3.829903 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879611 4.636445 2.673580 3.405810 40 H 3.776281 4.027394 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337319 9.863999 6.984305 42 H 7.639954 10.041080 9.638748 13.993082 10.647232 43 H 6.488288 8.720010 8.631024 13.624690 9.850627 44 H 3.342992 5.069745 4.941465 9.816829 6.063080 45 H 2.571646 3.923341 3.505800 8.053034 4.429471 46 H 2.756881 4.791192 4.174122 8.553936 5.068635 47 H 2.695085 4.494732 4.395862 9.426962 5.581250 48 H 3.437677 5.711745 5.399181 10.229343 6.521012 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086655 9.048545 7.955417 6.740456 27 C 8.739144 9.657213 9.422714 8.216056 7.123675 28 C 10.121052 11.043103 10.790944 9.565946 8.494037 29 C 10.854823 11.875948 11.752526 10.585832 9.433791 30 C 10.305448 11.423957 11.461827 10.391285 9.153605 31 C 8.942485 10.082142 10.175676 9.154088 7.887113 32 H 8.053447 8.508932 8.218398 7.430812 6.913934 33 H 9.089904 10.064507 10.129254 9.234721 8.168137 34 H 5.155126 6.041666 5.872949 4.756765 3.573871 35 H 6.798193 8.069739 8.394607 7.545761 6.169695 36 H 2.924854 4.245392 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130279 8.762107 7.500373 6.509245 42 H 11.934125 12.945652 12.796112 11.610049 10.478232 43 H 11.013406 12.183969 12.307545 11.286135 10.016438 44 H 7.009658 8.170425 8.489814 7.732938 6.498090 45 H 5.364778 6.456111 6.741638 6.029188 4.846696 46 H 6.425429 7.411103 7.280404 6.125330 4.893930 47 H 6.780607 7.934271 8.075967 7.110793 5.798535 48 H 7.825698 8.926547 8.915966 7.805396 6.523565 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533510 5.463560 6.245187 7.015543 7.070513 33 H 3.044797 3.539010 3.907037 3.884088 3.429565 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022188 4.969728 5.021709 4.065967 36 H 7.287384 8.326590 9.605354 10.008500 9.167026 37 H 8.326582 9.166263 10.530226 11.147906 10.474812 38 H 10.060582 10.676152 12.062273 12.863723 12.365119 39 H 8.192039 8.270453 9.572216 10.686532 10.632266 40 H 5.930982 6.198395 7.549229 8.540925 8.353820 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917542 4.969181 4.034986 45 H 3.457247 4.471189 5.688342 6.113774 5.417535 46 H 3.347475 3.694252 4.800371 5.516673 5.290035 47 H 4.007627 4.731025 5.656758 5.990229 5.435542 48 H 2.667862 3.178202 3.938773 4.281110 3.911052 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966292 4.925177 0.000000 35 H 2.796647 7.125230 4.720381 3.515220 0.000000 36 H 7.805756 8.861668 8.518164 5.285764 5.201912 37 H 9.093287 8.518423 9.254984 5.684151 6.805440 38 H 11.009698 9.277459 10.904800 7.065704 8.938836 39 H 9.467728 7.466192 9.520627 5.037332 8.088526 40 H 7.143613 6.519861 7.581223 2.783121 5.628329 41 H 3.371841 5.124938 4.127968 3.185736 4.516323 42 H 3.388286 7.773958 4.646101 6.937072 6.028471 43 H 2.134547 7.863786 3.942475 6.556776 4.534102 44 H 2.799662 5.165071 2.694387 3.631111 2.580062 45 H 4.099121 4.604425 3.798659 2.526054 3.094571 46 H 4.288518 7.319740 6.177155 2.624149 3.062930 47 H 4.442092 8.545834 6.759370 3.894074 2.514814 48 H 3.111746 7.776604 5.647113 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959722 2.479203 0.000000 41 H 8.257332 8.866672 10.172200 7.450044 5.536440 42 H 11.070710 12.230991 13.937768 11.671744 9.566041 43 H 9.655808 11.097064 13.091913 11.581372 9.260960 44 H 5.955784 7.009123 8.973027 8.261349 6.070400 45 H 4.829080 5.474591 7.277559 6.600952 4.538250 46 H 5.804382 6.861051 8.438317 6.353472 4.009311 47 H 5.388495 6.968895 8.867560 7.527569 5.133075 48 H 6.710696 8.105472 9.918254 8.070916 5.680739 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966490 4.506680 0.000000 45 H 4.552398 7.169194 6.066691 1.778074 0.000000 46 H 3.522738 6.479687 6.126831 4.755437 4.377612 47 H 4.896006 6.910719 6.020193 4.915416 4.848547 48 H 3.518281 5.183665 4.622092 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930715428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000010 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2834 2387. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000042 -0.000003001 -0.000001228 2 9 -0.000001021 -0.000001293 -0.000000263 3 9 0.000001009 0.000002897 0.000000931 4 8 0.000000400 0.000000892 0.000000246 5 7 -0.000002018 0.000000713 0.000000998 6 7 -0.000002167 0.000001527 0.000001137 7 7 -0.000002847 0.000002167 0.000001721 8 7 0.000000607 -0.000000832 -0.000000522 9 7 0.000001268 0.000001229 0.000000144 10 6 -0.000002594 0.000002180 0.000001654 11 6 -0.000002604 0.000001096 0.000001156 12 6 -0.000001265 -0.000000177 0.000000286 13 6 -0.000000075 -0.000000064 0.000000020 14 6 0.000000559 -0.000001084 -0.000000616 15 6 0.000001858 -0.000000905 -0.000000902 16 6 0.000000458 -0.000001548 -0.000000713 17 6 0.000000143 -0.000002691 -0.000001130 18 6 0.000000468 -0.000001454 -0.000000830 19 6 0.000001113 0.000000824 -0.000000058 20 6 0.000000593 -0.000000915 -0.000000533 21 6 0.000000221 -0.000001473 -0.000000642 22 6 0.000000422 -0.000000904 -0.000000498 23 6 0.000000946 0.000000194 -0.000000166 24 6 0.000001372 0.000000742 -0.000000058 25 6 0.000001257 0.000000161 -0.000000234 26 6 -0.000000005 0.000000399 0.000000184 27 6 0.000000491 0.000001485 0.000000488 28 6 0.000000567 0.000001851 0.000000556 29 6 0.000000068 0.000001178 0.000000498 30 6 -0.000000464 0.000000097 0.000000167 31 6 -0.000000439 -0.000000274 -0.000000030 32 1 -0.000002802 0.000002937 0.000002007 33 1 -0.000002602 0.000000832 0.000001044 34 1 0.000000511 0.000000557 0.000000106 35 1 0.000000112 -0.000001750 -0.000000746 36 1 0.000000009 -0.000003321 -0.000001382 37 1 -0.000000288 -0.000002286 -0.000000856 38 1 0.000000037 -0.000001298 -0.000000560 39 1 0.000001827 0.000001580 0.000000143 40 1 0.000001530 0.000000569 -0.000000205 41 1 0.000000867 0.000002033 0.000000596 42 1 0.000000128 0.000001504 0.000000581 43 1 -0.000000808 -0.000000463 0.000000037 44 1 -0.000001875 -0.000000910 0.000000144 45 1 -0.000001490 -0.000000576 0.000000162 46 1 0.000002250 -0.000000189 -0.000000717 47 1 0.000002282 -0.000001627 -0.000001311 48 1 0.000001953 -0.000000607 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001251 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 0.000000046 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.09D-11 DEPred=-3.14D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.35008183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00479835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.497549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963092 7.947370 6.664884 2 9 0 -2.011507 10.803161 2.889745 3 9 0 2.350419 9.529468 -0.057391 4 8 0 1.107009 8.410668 4.442208 5 7 0 1.134185 11.170669 5.057528 6 7 0 2.182716 10.901375 5.860951 7 7 0 2.701801 12.555529 4.412737 8 7 0 -0.483070 7.355963 6.490664 9 7 0 3.712732 4.225106 12.039382 10 6 0 3.095514 11.755956 5.439356 11 6 0 1.462268 12.152937 4.199081 12 6 0 -0.086748 10.392937 5.137930 13 6 0 -0.045004 9.172809 4.182697 14 6 0 -1.330262 8.307962 4.366110 15 6 0 -1.303609 7.079393 3.446936 16 6 0 -1.463267 7.860821 5.798733 17 6 0 -2.194732 7.255848 8.035784 18 6 0 -0.876014 7.013121 7.769651 19 6 0 2.938115 4.698376 11.320509 20 6 0 0.107473 6.424450 8.696808 21 6 0 -0.142989 6.372046 10.074289 22 6 0 0.779617 5.803880 10.938402 23 6 0 1.975789 5.285826 10.427674 24 6 0 2.242421 5.340278 9.055334 25 6 0 1.310181 5.907534 8.199274 26 6 0 0.061070 9.664476 2.744109 27 6 0 1.175279 9.353175 1.965814 28 6 0 1.265829 9.842503 0.671815 29 6 0 0.286636 10.641037 0.103432 30 6 0 -0.829850 10.957642 0.870894 31 6 0 -0.920233 10.467521 2.162858 32 1 0 4.075933 11.808709 5.891007 33 1 0 0.774635 12.537092 3.457960 34 1 0 0.973764 7.975257 5.303783 35 1 0 -2.195514 8.928263 4.118773 36 1 0 -2.751254 7.051295 8.938325 37 1 0 -1.057087 6.792600 10.479332 38 1 0 0.584418 5.766444 12.004038 39 1 0 3.171418 4.937526 8.667887 40 1 0 1.505818 5.947201 7.134008 41 1 0 1.965589 8.736359 2.373610 42 1 0 0.400003 11.002671 -0.911403 43 1 0 -1.629121 11.578463 0.483698 44 1 0 -0.935004 11.038177 4.903701 45 1 0 -0.171317 10.052905 6.171598 46 1 0 -0.415681 6.478952 3.655511 47 1 0 -2.191477 6.465213 3.611166 48 1 0 -1.283158 7.386043 2.398768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713520 5.416116 0.000000 4 O 4.660542 4.226027 4.800436 0.000000 5 N 5.455358 3.837932 5.507737 2.827890 0.000000 6 N 5.987637 5.140936 6.077585 3.061634 1.348120 7 N 7.641879 5.254101 5.409488 4.441183 2.188838 8 N 2.555509 5.214011 7.458540 2.799450 4.384218 9 N 9.343827 12.639365 13.278707 9.056807 10.180178 10 C 7.260438 5.787055 5.977177 4.017389 2.082106 11 C 6.584132 3.950110 5.078283 3.766949 1.345147 12 C 4.072560 2.987861 5.803165 2.416294 1.449831 13 C 4.022212 2.863024 4.882992 1.405468 2.479367 14 C 2.842626 2.978214 5.882759 2.440620 3.840136 15 C 3.723232 3.831191 5.624509 2.928129 5.027463 16 C 1.734123 4.173744 7.184900 2.957838 4.272146 17 C 1.716959 6.252897 9.556529 5.014867 5.939489 18 C 2.539534 6.282295 8.832014 4.117936 5.355532 19 C 8.188715 11.525837 12.375033 8.027769 9.185296 20 C 3.984517 7.575300 9.555520 4.800599 6.068368 21 C 4.696666 8.645450 10.901255 6.118726 7.058743 22 C 6.071687 9.877452 11.715584 7.007358 7.969493 23 C 6.755365 10.156765 11.317484 6.807732 8.011126 24 C 6.293533 9.271110 10.030092 5.656623 7.155704 25 C 4.977565 7.949331 9.075959 4.519126 6.132058 26 C 5.240848 2.369259 3.620463 2.355751 2.961773 27 C 6.417450 3.621010 2.346358 2.650568 3.586596 28 C 7.575762 4.072224 1.343901 4.036241 4.584303 29 C 7.801873 3.615423 2.349607 4.946972 5.053901 30 C 6.868972 2.344342 3.607701 4.795079 4.629332 31 C 5.549115 1.353477 4.062833 3.679102 3.618586 32 H 8.065774 6.861168 6.599680 4.739221 3.123406 33 H 6.732051 3.330462 4.887391 4.255185 2.134246 34 H 4.165598 4.768277 5.749169 0.974499 3.208900 35 H 2.834432 2.249358 6.202202 3.358447 4.122686 36 H 2.452827 7.156049 10.634441 6.078581 6.864872 37 H 4.417733 8.636975 11.407194 6.614250 7.305143 38 H 6.771103 10.732087 12.757633 8.027845 8.818271 39 H 7.120632 9.729096 9.893960 5.846440 7.485792 40 H 4.918527 7.346134 8.078504 3.670627 5.633338 41 H 6.582509 4.511692 2.585902 2.263257 3.717595 42 H 8.834330 4.505986 2.589167 5.989949 6.016260 43 H 7.291870 2.556633 4.508647 5.761175 5.359298 44 H 4.094874 2.295672 6.138619 3.359553 2.079125 45 H 3.531376 3.836631 6.740434 2.705892 2.048142 46 H 4.207360 4.672455 5.544601 2.582441 5.136141 47 H 3.481001 4.401208 6.593694 3.918601 5.940817 48 H 4.619200 3.528207 4.881585 3.307325 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480279 6.441791 0.000000 9 N 9.224235 11.339472 7.628583 0.000000 10 C 1.319565 1.359512 5.768141 10.032696 0.000000 11 C 2.201651 1.320671 5.660976 11.374770 2.088868 12 C 2.435516 3.602599 3.348160 10.005410 3.474978 13 C 3.281344 4.363560 2.969772 10.016378 4.256137 14 C 4.615339 5.856751 2.477452 10.048910 5.712094 15 C 5.708720 6.853039 3.164500 10.350882 6.722520 16 C 4.747845 6.427213 1.301705 8.885667 6.006972 17 C 6.097690 8.073979 2.308075 7.753213 7.414791 18 C 5.302592 7.401887 1.381215 6.860044 6.610431 19 C 8.297866 10.464607 6.488040 1.157927 9.188153 20 C 5.691360 7.916687 2.466481 5.385889 6.925629 21 C 6.608777 8.853331 3.731771 4.830892 7.807496 22 C 7.330324 9.584564 4.877060 3.508253 8.427936 23 C 7.241006 9.463358 5.082470 2.596092 8.246192 24 C 6.413536 8.592123 4.250743 3.508555 7.413770 25 C 5.582787 7.776266 2.869328 4.832105 6.708845 26 C 3.968124 4.256286 4.434185 11.372048 4.565797 27 C 4.310911 4.309614 5.216632 11.585013 4.639629 28 C 5.374851 4.839114 6.565099 12.913715 5.453302 29 C 6.067283 5.297963 7.223634 13.977452 6.132285 30 C 5.829185 5.250758 6.683873 13.809315 6.075906 31 C 4.846898 4.747722 5.348160 12.568923 5.340574 32 H 2.099626 2.152036 6.400862 9.769619 1.080737 33 H 3.229959 2.150793 6.133777 12.302940 3.150014 34 H 3.214681 4.975839 1.978529 8.181312 4.337499 35 H 5.108547 6.101407 3.321213 10.943632 6.142863 36 H 6.974052 8.972923 3.350899 7.706296 8.280177 37 H 6.979097 9.173013 4.068948 5.637105 8.202460 38 H 8.164533 10.402060 5.836386 3.487595 9.234442 39 H 6.665127 8.738467 4.893303 3.488200 7.544545 40 H 5.159719 7.246081 2.520749 5.647899 6.256246 41 H 4.110473 4.391595 4.985133 10.808841 4.448988 42 H 7.003793 6.004674 8.298728 14.987741 6.940127 43 H 6.625965 5.928650 7.431458 14.701736 6.849251 44 H 3.264234 3.971115 4.035021 10.905839 4.128827 45 H 2.521483 4.196609 2.733585 9.136737 3.756162 46 H 5.583319 6.871453 2.968465 9.613162 6.584631 47 H 6.623793 7.853575 3.464621 10.531503 7.699774 48 H 6.029640 6.830780 4.169492 11.308928 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339656 1.550137 0.000000 14 C 4.754993 2.547382 1.559964 0.000000 15 C 5.827234 3.914050 2.551043 1.534592 0.000000 16 C 5.435063 2.956870 2.518800 1.506664 2.483359 17 C 7.216331 4.762614 4.810650 3.914175 4.677902 18 C 6.680887 4.355693 4.268615 3.669748 4.344318 19 C 10.414573 8.933202 8.936884 8.922545 9.254977 20 C 7.408143 5.334063 5.287148 4.936563 5.475515 21 C 8.397239 6.366975 6.524165 6.143346 6.765293 22 C 9.284126 7.446846 7.594027 7.342823 7.879647 23 C 9.285273 7.636625 7.628367 7.536965 7.918462 24 C 8.402628 6.804444 6.607814 6.600003 6.859518 25 C 7.418203 5.607324 5.350836 5.237093 5.548862 26 C 3.205111 2.506568 1.523982 2.531170 3.006488 27 C 3.592842 3.568772 2.536965 3.623758 3.675418 28 C 4.221173 4.698789 3.806975 4.768890 4.683811 29 C 4.521315 5.054417 4.348112 5.121329 5.137432 30 C 4.214186 4.367915 3.843130 4.414492 4.679877 31 C 3.558531 3.090520 2.553831 3.112256 3.643521 32 H 3.132467 4.460880 5.181546 6.618722 7.568315 33 H 1.081515 2.856866 3.537719 4.810496 5.840009 34 H 4.348795 2.645255 1.931024 2.509673 3.071951 35 H 4.876919 2.762398 2.165313 1.092982 2.159902 36 H 8.138855 5.719193 5.868612 4.950110 5.679068 37 H 8.632608 6.514182 6.807152 6.304160 7.042557 38 H 10.123008 8.306525 8.554115 8.274253 8.860727 39 H 8.657574 7.268959 6.957005 7.080272 7.202207 40 H 6.864900 5.126906 4.638947 4.612787 4.771713 41 H 3.906236 3.820707 2.739666 3.875076 3.819060 42 H 5.344957 6.099436 5.431047 6.173120 6.106514 43 H 4.867317 5.044428 4.688196 5.085136 5.397070 44 H 2.736073 1.091208 2.188960 2.810571 4.234384 45 H 3.312033 1.091441 2.178590 2.765460 4.188990 46 H 6.001355 4.198219 2.769872 2.164876 1.091994 47 H 6.785699 4.710404 3.502152 2.169644 1.092016 48 H 5.788072 4.239790 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430110 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737132 6.608797 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227962 0.000000 21 C 4.715926 3.024278 2.501931 3.721214 1.401046 22 C 5.973084 4.402290 3.774170 2.455046 2.421080 23 C 6.315441 5.195707 4.263967 1.438166 2.789797 24 C 5.539920 4.939355 3.765106 2.455004 2.421152 25 C 4.155712 3.758869 2.487237 3.722141 1.400446 26 C 3.861024 6.236342 5.758810 10.319601 6.777503 27 C 4.886749 7.252606 6.585453 10.596464 7.417811 28 C 6.136800 8.537817 7.935501 11.943753 8.799170 29 C 6.574817 8.974347 8.560634 12.967974 9.573809 30 C 5.854495 8.179354 7.946963 12.750310 9.092488 31 C 4.506591 6.813990 6.585664 11.490537 7.752104 32 H 6.802725 8.040514 7.144841 9.018367 7.253375 33 H 5.688140 7.593758 7.199277 11.311312 8.078059 34 H 2.489416 4.245085 3.229224 7.127244 3.829893 35 H 2.120821 4.259102 4.328714 9.803625 5.703615 36 H 3.488736 1.079879 2.209928 6.601510 2.936594 37 H 4.818099 2.734915 2.724662 4.588571 2.160815 38 H 6.861869 5.068436 4.649419 2.673550 3.405616 39 H 6.185305 5.879604 4.636445 2.673579 3.405810 40 H 3.776289 4.027384 2.685767 4.597589 2.150692 41 H 4.924945 7.180557 6.337311 9.863980 6.984293 42 H 7.639955 10.041090 9.638746 13.993062 10.647225 43 H 6.488294 8.720030 8.631027 13.624672 9.850623 44 H 3.343013 5.069801 4.941481 9.816799 6.063077 45 H 2.571652 3.923382 3.505804 8.053001 4.429458 46 H 2.756882 4.791178 4.174134 8.553980 5.068662 47 H 2.695081 4.494703 4.395867 9.427002 5.581271 48 H 3.437676 5.711731 5.399188 10.229377 6.521030 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386971 0.000000 26 C 8.038238 9.086636 9.048530 7.955410 6.740454 27 C 8.739126 9.657193 9.422697 8.216047 7.123670 28 C 10.121035 11.043083 10.790928 9.565937 8.494032 29 C 10.854807 11.875929 11.752510 10.585825 9.433788 30 C 10.305433 11.423938 11.461813 10.391279 9.153604 31 C 8.942470 10.082124 10.175662 9.154083 7.887113 32 H 8.053351 8.508811 8.218270 7.430702 6.913852 33 H 9.089865 10.064452 10.129193 9.234670 8.168104 34 H 5.155109 6.041647 5.872934 4.756757 3.573867 35 H 6.798181 8.069728 8.394602 7.545763 6.169699 36 H 2.924866 4.245398 5.261176 5.279968 4.283648 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409612 3.875935 39 H 3.875708 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875735 3.392127 2.145328 1.083807 41 H 8.326856 9.130258 8.762090 7.500362 6.509237 42 H 11.934109 12.945633 12.796096 11.610040 10.478229 43 H 11.013392 12.183951 12.307531 11.286130 10.016439 44 H 7.009640 8.170399 8.489791 7.732926 6.498089 45 H 5.364748 6.456076 6.741609 6.029172 4.846690 46 H 6.425457 7.411138 7.280444 6.125371 4.893966 47 H 6.780629 7.934302 8.076004 7.110829 5.798564 48 H 7.825714 8.926569 8.915996 7.805430 6.523593 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533518 5.463568 6.245207 7.015572 7.070542 33 H 3.044780 3.538975 3.907005 3.884073 3.429569 34 H 3.199750 3.616809 5.002703 5.884061 5.638985 35 H 2.742969 4.022192 4.969733 5.021715 4.065973 36 H 7.287400 8.326597 9.605362 10.008514 9.167048 37 H 8.326561 9.166242 10.530205 11.147885 10.474792 38 H 10.060559 10.676128 12.062249 12.863699 12.365096 39 H 8.192037 8.270448 9.572211 10.686528 10.632264 40 H 5.930990 6.198399 7.549232 8.540931 8.353829 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746462 3.990452 4.917536 4.969175 4.034981 45 H 3.457248 4.471193 5.688345 6.113776 5.417534 46 H 3.347463 3.694237 4.800353 5.516653 5.290018 47 H 4.007623 4.731021 5.656752 5.990221 5.435535 48 H 2.667858 3.178202 3.938768 4.281099 3.911036 31 32 33 34 35 31 C 0.000000 32 H 6.376485 0.000000 33 H 2.972035 4.165193 0.000000 34 H 4.434413 4.966250 4.925146 0.000000 35 H 2.796652 7.125225 4.720393 3.515222 0.000000 36 H 7.805780 8.861694 8.518232 5.285770 5.201916 37 H 9.093267 8.518331 9.254948 5.684130 6.805422 38 H 11.009675 9.277327 10.904739 7.065682 8.938821 39 H 9.467727 7.466081 9.520573 5.037329 8.088533 40 H 7.143623 6.519802 7.581202 2.783130 5.628341 41 H 3.371841 5.124935 4.127924 3.185735 4.516326 42 H 3.388286 7.773991 4.646088 6.937072 6.028478 43 H 2.134547 7.863819 3.942493 6.556777 4.534107 44 H 2.799658 5.165074 2.694398 3.631108 2.580065 45 H 4.099120 4.604423 3.798664 2.526052 3.094556 46 H 4.288504 7.319723 6.177131 2.624173 3.062930 47 H 4.442087 8.545821 6.759365 3.894090 2.514816 48 H 3.111732 7.776604 5.647098 3.725585 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304740 0.000000 38 H 4.709156 2.464197 0.000000 39 H 6.294378 4.960130 4.302277 0.000000 40 H 4.753655 4.298182 4.959722 2.479204 0.000000 41 H 8.257332 8.866650 10.172176 7.450038 5.536441 42 H 11.070724 12.230970 13.937744 11.671740 9.566046 43 H 9.655835 11.097044 13.091889 11.581371 9.260970 44 H 5.955853 7.009101 8.972994 8.261341 6.070413 45 H 4.829132 5.474554 7.277516 6.600942 4.538261 46 H 5.804360 6.861071 8.438351 6.353517 4.009346 47 H 5.388456 6.968911 8.867591 7.527608 5.133102 48 H 6.710676 8.105479 9.918274 8.070956 5.680770 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484770 5.966484 4.506676 0.000000 45 H 4.552403 7.169195 6.066690 1.778073 0.000000 46 H 3.522726 6.479666 6.126813 4.755440 4.377619 47 H 4.896003 6.910711 6.020185 4.915422 4.848545 48 H 3.518287 5.183653 4.622074 4.442295 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358986 0.0722503 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936853425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000078 -0.000013 0.000005 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 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2365 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000152 -0.000002895 -0.000001304 2 9 -0.000000858 -0.000001403 -0.000000242 3 9 0.000001178 0.000002886 0.000000803 4 8 0.000000473 0.000000703 0.000000228 5 7 -0.000001593 0.000000843 0.000000636 6 7 -0.000002008 0.000001073 0.000000964 7 7 -0.000002846 0.000002017 0.000001539 8 7 0.000000432 -0.000001080 -0.000000544 9 7 0.000001269 0.000001224 0.000000121 10 6 -0.000002848 0.000002540 0.000001964 11 6 -0.000002647 0.000001440 0.000001447 12 6 -0.000001824 -0.000000590 0.000000325 13 6 -0.000000146 0.000000335 -0.000000136 14 6 0.000000457 -0.000001301 -0.000000626 15 6 0.000001997 -0.000000734 -0.000000781 16 6 0.000000514 -0.000001459 -0.000000871 17 6 0.000000181 -0.000002518 -0.000001098 18 6 0.000000473 -0.000001611 -0.000000650 19 6 0.000001148 0.000000783 0.000000086 20 6 0.000000746 -0.000000971 -0.000000611 21 6 0.000000183 -0.000001413 -0.000000708 22 6 0.000000533 -0.000001040 -0.000000490 23 6 0.000000910 0.000000234 -0.000000296 24 6 0.000001460 0.000000678 0.000000193 25 6 0.000000973 0.000000285 -0.000000284 26 6 -0.000000149 0.000000417 0.000000240 27 6 0.000000593 0.000001516 0.000000342 28 6 0.000000345 0.000001830 0.000000926 29 6 0.000000114 0.000001197 0.000000348 30 6 -0.000000381 0.000000087 0.000000114 31 6 -0.000000550 -0.000000292 0.000000295 32 1 -0.000002824 0.000002974 0.000001977 33 1 -0.000002556 0.000000738 0.000001055 34 1 0.000000502 0.000000563 0.000000089 35 1 0.000000104 -0.000001702 -0.000000795 36 1 0.000000078 -0.000003247 -0.000001348 37 1 -0.000000309 -0.000002269 -0.000000900 38 1 0.000000054 -0.000001321 -0.000000574 39 1 0.000001803 0.000001611 0.000000140 40 1 0.000001521 0.000000629 -0.000000208 41 1 0.000000869 0.000002045 0.000000564 42 1 0.000000096 0.000001509 0.000000603 43 1 -0.000000806 -0.000000467 0.000000017 44 1 -0.000001818 -0.000000832 0.000000060 45 1 -0.000001418 -0.000000536 0.000000212 46 1 0.000002239 -0.000000209 -0.000000742 47 1 0.000002241 -0.000001658 -0.000001316 48 1 0.000001941 -0.000000609 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000083 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 2.27D-11 DEPred=-1.50D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.07053351D-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: 0.20088 0.79912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 -0.00000 0.00000 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 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-0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 -0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11092 0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 -0.00000 0.00000 -0.00000 0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 -0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D112 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.553955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.947439 6.664909 2 9 0 -2.011506 10.803146 2.889738 3 9 0 2.350427 9.529462 -0.057391 4 8 0 1.107018 8.410675 4.442214 5 7 0 1.134178 11.170689 5.057509 6 7 0 2.182719 10.901409 5.860924 7 7 0 2.701767 12.555578 4.412713 8 7 0 -0.483066 7.355957 6.490669 9 7 0 3.712703 4.225025 12.039370 10 6 0 3.095499 11.756008 5.439327 11 6 0 1.462238 12.152967 4.199065 12 6 0 -0.086747 10.392944 5.137923 13 6 0 -0.044997 9.172811 4.182697 14 6 0 -1.330251 8.307960 4.366115 15 6 0 -1.303591 7.079383 3.446954 16 6 0 -1.463256 7.860835 5.798743 17 6 0 -2.194714 7.255911 8.035810 18 6 0 -0.876006 7.013140 7.769665 19 6 0 2.938093 4.698313 11.320501 20 6 0 0.107474 6.424449 8.696817 21 6 0 -0.142999 6.372014 10.074294 22 6 0 0.779600 5.803828 10.938402 23 6 0 1.975775 5.285784 10.427672 24 6 0 2.242418 5.340267 9.055336 25 6 0 1.310185 5.907543 8.199281 26 6 0 0.061076 9.664471 2.744107 27 6 0 1.175287 9.353172 1.965814 28 6 0 1.265835 9.842494 0.671814 29 6 0 0.286637 10.641019 0.103426 30 6 0 -0.829851 10.957622 0.870886 31 6 0 -0.920231 10.467508 2.162852 32 1 0 4.075921 11.808775 5.890971 33 1 0 0.774594 12.537112 3.457949 34 1 0 0.973772 7.975261 5.303787 35 1 0 -2.195505 8.928255 4.118770 36 1 0 -2.751232 7.051389 8.938360 37 1 0 -1.057100 6.792558 10.479339 38 1 0 0.584391 5.766367 12.004036 39 1 0 3.171418 4.937523 8.667887 40 1 0 1.505830 5.947233 7.134018 41 1 0 1.965601 8.736363 2.373614 42 1 0 0.400002 11.002648 -0.911411 43 1 0 -1.629125 11.578436 0.483686 44 1 0 -0.935010 11.038175 4.903694 45 1 0 -0.171306 10.052918 6.171594 46 1 0 -0.415662 6.478945 3.655540 47 1 0 -2.191458 6.465202 3.611186 48 1 0 -1.283134 7.386022 2.398784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828297 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660533 4.226026 4.800438 0.000000 5 N 5.455319 3.837922 5.507730 2.827897 0.000000 6 N 5.987609 5.140927 6.077567 3.061637 1.348120 7 N 7.641838 5.254085 5.409496 4.441206 2.188838 8 N 2.555509 5.214015 7.458546 2.799458 4.384245 9 N 9.343828 12.639383 13.278723 9.056822 10.180246 10 C 7.260406 5.787042 5.977169 4.017405 2.082106 11 C 6.584087 3.950095 5.078294 3.766968 1.345147 12 C 4.072519 2.987858 5.803164 2.416294 1.449831 13 C 4.022196 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723254 3.831195 5.624516 2.928125 5.027463 16 C 1.734123 4.173737 7.184902 2.957838 4.272145 17 C 1.716959 6.252879 9.556529 5.014863 5.939468 18 C 2.539534 6.282292 8.832019 4.117938 5.355543 19 C 8.188716 11.525853 12.375047 8.027783 9.185359 20 C 3.984517 7.575304 9.555527 4.800607 6.068399 21 C 4.696665 8.645467 10.901271 6.118742 7.058795 22 C 6.071687 9.877472 11.715602 7.007376 7.969556 23 C 6.755366 10.156779 11.317497 6.807745 8.011182 24 C 6.293535 9.271112 10.030096 5.656627 7.155741 25 C 4.977567 7.949328 9.075960 4.519126 6.132081 26 C 5.240834 2.369259 3.620463 2.355752 2.961768 27 C 6.417443 3.621010 2.346358 2.650569 3.586591 28 C 7.575754 4.072224 1.343901 4.036242 4.584295 29 C 7.801861 3.615423 2.349607 4.946973 5.053891 30 C 6.868954 2.344342 3.607701 4.795079 4.629322 31 C 5.549095 1.353477 4.062833 3.679102 3.618577 32 H 8.065747 6.861155 6.599667 4.739236 3.123406 33 H 6.731999 3.330443 4.887415 4.255204 2.134246 34 H 4.165590 4.768275 5.749170 0.974499 3.208916 35 H 2.834427 2.249354 6.202200 3.358447 4.122685 36 H 2.452826 7.156025 10.634440 6.078575 6.864841 37 H 4.417731 8.636999 11.407216 6.614272 7.305202 38 H 6.771102 10.732113 12.757656 8.027867 8.818344 39 H 7.120635 9.729092 9.893958 5.846438 7.485822 40 H 4.918531 7.346118 8.078494 3.670613 5.633338 41 H 6.582507 4.511691 2.585901 2.263259 3.717593 42 H 8.834318 4.505986 2.589167 5.989950 6.016250 43 H 7.291849 2.556634 4.508647 5.761175 5.359287 44 H 4.094820 2.295670 6.138622 3.359553 2.079124 45 H 3.531337 3.836633 6.740431 2.705888 2.048142 46 H 4.207382 4.672461 5.544616 2.582439 5.136144 47 H 3.481040 4.401208 6.593700 3.918599 5.940818 48 H 4.619221 3.528215 4.881588 3.307318 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480314 6.441825 0.000000 9 N 9.224323 11.339576 7.628584 0.000000 10 C 1.319565 1.359512 5.768180 10.032807 0.000000 11 C 2.201651 1.320671 5.661004 11.374851 2.088868 12 C 2.435517 3.602599 3.348176 10.005449 3.474979 13 C 3.281344 4.363568 2.969781 10.016397 4.256142 14 C 4.615343 5.856756 2.477451 10.048910 5.712100 15 C 5.708720 6.853049 3.164483 10.350853 6.722527 16 C 4.747851 6.427216 1.301705 8.885668 6.006980 17 C 6.097680 8.073959 2.308074 7.753215 7.414780 18 C 5.302614 7.401905 1.381215 6.860045 6.610456 19 C 8.297950 10.464703 6.488041 1.157927 9.188256 20 C 5.691405 7.916731 2.466481 5.385890 6.925681 21 C 6.608847 8.853398 3.731777 4.830892 7.807572 22 C 7.330406 9.584648 4.877064 3.508253 8.428029 23 C 7.241081 9.463440 5.082471 2.596093 8.246282 24 C 6.413589 8.592186 4.250740 3.508555 7.413838 25 C 5.582824 7.776308 2.869322 4.832105 6.708893 26 C 3.968115 4.256288 4.434191 11.372065 4.565793 27 C 4.310898 4.309623 5.216638 11.585029 4.639626 28 C 5.374835 4.839117 6.565105 12.913731 5.453292 29 C 6.067266 5.297956 7.223639 13.977470 6.132271 30 C 5.829170 5.250745 6.683877 13.809334 6.075891 31 C 4.846887 4.747713 5.348165 12.568941 5.340563 32 H 2.099626 2.152036 6.400905 9.769750 1.080737 33 H 3.229959 2.150793 6.133797 12.303010 3.150014 34 H 3.214700 4.975870 1.978536 8.181326 4.337528 35 H 5.108550 6.101405 3.321215 10.943637 6.142865 36 H 6.974033 8.972891 3.350899 7.706300 8.280154 37 H 6.979172 9.173082 4.068958 5.637104 8.202539 38 H 8.164626 10.402156 5.836392 3.487595 9.234548 39 H 6.665170 8.738526 4.893296 3.488200 7.544607 40 H 5.159729 7.246101 2.520736 5.647899 6.256268 41 H 4.110462 4.391613 4.985141 10.808856 4.448992 42 H 7.003775 6.004666 8.298733 14.987758 6.940111 43 H 6.625950 5.928632 7.431462 14.701755 6.849233 44 H 3.264235 3.971110 4.035031 10.905875 4.128825 45 H 2.521485 4.196608 2.733605 9.136775 3.756162 46 H 5.583322 6.871472 2.968443 9.613124 6.584645 47 H 6.623797 7.853583 3.464603 10.531467 7.699783 48 H 6.029635 6.830787 4.169478 11.308899 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956863 2.518799 1.506664 2.483359 17 C 7.216306 4.762589 4.810641 3.914175 4.677912 18 C 6.680897 4.355694 4.268617 3.669748 4.344312 19 C 10.414647 8.933239 8.936902 8.922545 9.254951 20 C 7.408176 5.334079 5.287156 4.936562 5.475499 21 C 8.397293 6.367009 6.524185 6.143351 6.765277 22 C 9.284193 7.446886 7.594048 7.342827 7.879626 23 C 9.285336 7.636657 7.628383 7.536965 7.918438 24 C 8.402674 6.804461 6.607819 6.599997 6.859493 25 C 7.418233 5.607331 5.350836 5.237086 5.548841 26 C 3.205116 2.506567 1.523982 2.531170 3.006491 27 C 3.592854 3.568771 2.536965 3.623760 3.675422 28 C 4.221180 4.698788 3.806975 4.768891 4.683817 29 C 4.521314 5.054416 4.348111 5.121329 5.137438 30 C 4.214178 4.367914 3.843129 4.414492 4.679882 31 C 3.558524 3.090518 2.553830 3.112255 3.643525 32 H 3.132467 4.460881 5.181551 6.618730 7.568323 33 H 1.081515 2.856865 3.537727 4.810495 5.840016 34 H 4.348820 2.645260 1.931025 2.509669 3.071938 35 H 4.876915 2.762399 2.165313 1.092981 2.159902 36 H 8.138817 5.719160 5.868600 4.950109 5.679083 37 H 8.632665 6.514223 6.807177 6.304171 7.042547 38 H 10.123085 8.306573 8.554141 8.274260 8.860707 39 H 8.657615 7.268968 6.957005 7.080262 7.202180 40 H 6.864909 5.126894 4.638934 4.612773 4.771692 41 H 3.906255 3.820706 2.739667 3.875078 3.819065 42 H 5.344955 6.099435 5.431047 6.173120 6.106520 43 H 4.867304 5.044427 4.688195 5.085135 5.397075 44 H 2.736067 1.091209 2.188959 2.810566 4.234381 45 H 3.312030 1.091441 2.178590 2.765463 4.188990 46 H 6.001371 4.198218 2.769874 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239788 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861022 6.236334 5.758811 10.319617 6.777510 27 C 4.886750 7.252604 6.585456 10.596479 7.417819 28 C 6.136800 8.537813 7.935504 11.943768 8.799176 29 C 6.574815 8.974340 8.560635 12.967990 9.573815 30 C 5.854492 8.179343 7.946963 12.750326 9.092493 31 C 4.506587 6.813978 6.585664 11.490553 7.752109 32 H 6.802736 8.040508 7.144871 9.018488 7.253435 33 H 5.688133 7.593726 7.199280 11.311376 8.078083 34 H 2.489413 4.245081 3.229227 7.127258 3.829901 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776282 4.027393 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337317 9.863994 6.984302 42 H 7.639954 10.041084 9.638748 13.993078 10.647231 43 H 6.488290 8.720017 8.631026 13.624689 9.850628 44 H 3.343000 5.069766 4.941475 9.816832 6.063087 45 H 2.571649 3.923357 3.505806 8.053037 4.429475 46 H 2.756881 4.791186 4.174123 8.553944 5.068640 47 H 2.695084 4.494722 4.395862 9.426968 5.581253 48 H 3.437676 5.711740 5.399182 10.229349 6.521015 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038256 9.086656 9.048544 7.955413 6.740453 27 C 8.739144 9.657212 9.422710 8.216051 7.123670 28 C 10.121052 11.043101 10.790941 9.565940 8.494032 29 C 10.854824 11.875948 11.752523 10.585828 9.433786 30 C 10.305450 11.423958 11.461826 10.391282 9.153602 31 C 8.942487 10.082144 10.175675 9.154086 7.887111 32 H 8.053437 8.508918 8.218375 7.430783 6.913909 33 H 9.089908 10.064508 10.129247 9.234708 8.168126 34 H 5.155125 6.041665 5.872947 4.756761 3.573866 35 H 6.798192 8.069738 8.394606 7.545760 6.169695 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130277 8.762103 7.500367 6.509239 42 H 11.934125 12.945652 12.796109 11.610044 10.478227 43 H 11.013409 12.183971 12.307544 11.286132 10.016436 44 H 7.009668 8.170433 8.489818 7.732939 6.498091 45 H 5.364785 6.456117 6.741641 6.029188 4.846697 46 H 6.425433 7.411107 7.280411 6.125339 4.893938 47 H 6.780608 7.934274 8.075973 7.110802 5.798543 48 H 7.825700 8.926550 8.915971 7.805403 6.523571 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533513 5.463563 6.245194 7.015554 7.070524 33 H 3.044790 3.538996 3.907024 3.884082 3.429567 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022190 4.969730 5.021712 4.065968 36 H 7.287389 8.326593 9.605357 10.008504 9.167033 37 H 8.326585 9.166265 10.530228 11.147909 10.474817 38 H 10.060584 10.676152 12.062273 12.863725 12.365122 39 H 8.192034 8.270446 9.572208 10.686525 10.632261 40 H 5.930977 6.198387 7.549221 8.540918 8.353815 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990454 4.917538 4.969178 4.034984 45 H 3.457247 4.471190 5.688342 6.113775 5.417534 46 H 3.347471 3.694249 4.800366 5.516666 5.290028 47 H 4.007625 4.731025 5.656756 5.990225 5.435537 48 H 2.667860 3.178203 3.938771 4.281104 3.911044 31 32 33 34 35 31 C 0.000000 32 H 6.376472 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966281 4.925167 0.000000 35 H 2.796648 7.125228 4.720384 3.515221 0.000000 36 H 7.805763 8.861677 8.518187 5.285765 5.201913 37 H 9.093292 8.518420 9.254995 5.684151 6.805439 38 H 11.009701 9.277448 10.904805 7.065704 8.938835 39 H 9.467724 7.466157 9.520608 5.037328 8.088526 40 H 7.143609 6.519832 7.581206 2.783115 5.628329 41 H 3.371841 5.124936 4.127951 3.185736 4.516326 42 H 3.388286 7.773971 4.646096 6.937072 6.028474 43 H 2.134547 7.863799 3.942482 6.556776 4.534103 44 H 2.799660 5.165072 2.694389 3.631111 2.580062 45 H 4.099120 4.604424 3.798660 2.526054 3.094565 46 H 4.288513 7.319737 6.177146 2.624158 3.062930 47 H 4.442088 8.545831 6.759367 3.894080 2.514814 48 H 3.111739 7.776605 5.647106 3.725570 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959721 2.479204 0.000000 41 H 8.257332 8.866673 10.172199 7.450037 5.536432 42 H 11.070714 12.230994 13.937769 11.671737 9.566034 43 H 9.655816 11.097069 13.091916 11.581368 9.260956 44 H 5.955809 7.009136 8.973037 8.261347 6.070398 45 H 4.829098 5.474600 7.277566 6.600950 4.538247 46 H 5.804374 6.861052 8.438321 6.353482 4.009321 47 H 5.388482 6.968892 8.867561 7.527580 5.133086 48 H 6.710689 8.105472 9.918256 8.070925 5.680746 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966487 4.506678 0.000000 45 H 4.552399 7.169194 6.066691 1.778074 0.000000 46 H 3.522738 6.479679 6.126823 4.755438 4.377616 47 H 4.896008 6.910714 6.020186 4.915417 4.848547 48 H 3.518285 5.183659 4.622082 4.442296 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930263676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000068 0.000009 -0.000003 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 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2221 1142. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000076 -0.000003001 -0.000001269 2 9 -0.000001004 -0.000001311 -0.000000256 3 9 0.000001005 0.000002888 0.000000915 4 8 0.000000462 0.000000845 0.000000211 5 7 -0.000002022 0.000000553 0.000001088 6 7 -0.000002258 0.000001549 0.000001055 7 7 -0.000002655 0.000002165 0.000001788 8 7 0.000000634 -0.000000770 -0.000000319 9 7 0.000001300 0.000001323 0.000000153 10 6 -0.000002599 0.000002251 0.000001548 11 6 -0.000002614 0.000001114 0.000001249 12 6 -0.000001301 -0.000000116 0.000000310 13 6 -0.000000114 -0.000000046 0.000000071 14 6 0.000000557 -0.000001040 -0.000000647 15 6 0.000001807 -0.000000873 -0.000000867 16 6 0.000000482 -0.000001601 -0.000000724 17 6 0.000000247 -0.000002754 -0.000001156 18 6 0.000000506 -0.000001501 -0.000000879 19 6 0.000001349 0.000000571 0.000000219 20 6 0.000000574 -0.000000927 -0.000000549 21 6 0.000000192 -0.000001398 -0.000000743 22 6 0.000000178 -0.000000760 -0.000000373 23 6 0.000000907 0.000000269 -0.000000273 24 6 0.000001379 0.000000741 -0.000000355 25 6 0.000001130 0.000000142 -0.000000271 26 6 -0.000000024 0.000000388 0.000000163 27 6 0.000000501 0.000001437 0.000000477 28 6 0.000000558 0.000001867 0.000000549 29 6 0.000000059 0.000001195 0.000000492 30 6 -0.000000404 0.000000112 0.000000187 31 6 -0.000000480 -0.000000228 -0.000000056 32 1 -0.000002823 0.000002935 0.000001993 33 1 -0.000002640 0.000000868 0.000000981 34 1 0.000000472 0.000000552 0.000000078 35 1 0.000000114 -0.000001743 -0.000000763 36 1 0.000000014 -0.000003328 -0.000001388 37 1 -0.000000246 -0.000002262 -0.000000850 38 1 0.000000082 -0.000001259 -0.000000499 39 1 0.000001865 0.000001533 0.000000142 40 1 0.000001526 0.000000524 -0.000000164 41 1 0.000000858 0.000002002 0.000000604 42 1 0.000000132 0.000001510 0.000000599 43 1 -0.000000800 -0.000000448 0.000000053 44 1 -0.000001865 -0.000000923 0.000000160 45 1 -0.000001509 -0.000000595 0.000000161 46 1 0.000002293 -0.000000204 -0.000000713 47 1 0.000002301 -0.000001632 -0.000001319 48 1 0.000001950 -0.000000612 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 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 0.000000337 RMS 0.000000072 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= 9.09D-12 DEPred=-6.55D-11 R=-1.39D-01 Trust test=-1.39D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.15685941D-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: 0.50020 0.49980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 -0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 0.00000 1.90237 A17 1.85969 0.00000 0.00000 -0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 0.00000 1.92737 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 1.90981 -0.00000 -0.00000 0.00000 -0.00000 1.90981 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92418 A35 1.92873 -0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13704 0.00000 -0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 -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 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.749546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963081 7.947403 6.664894 2 9 0 -2.011506 10.803155 2.889746 3 9 0 2.350420 9.529470 -0.057394 4 8 0 1.107013 8.410666 4.442207 5 7 0 1.134183 11.170672 5.057521 6 7 0 2.182719 10.901383 5.860940 7 7 0 2.701786 12.555550 4.412733 8 7 0 -0.483069 7.355956 6.490664 9 7 0 3.712721 4.225080 12.039379 10 6 0 3.095508 11.755975 5.439347 11 6 0 1.462255 12.152949 4.199079 12 6 0 -0.086747 10.392935 5.137927 13 6 0 -0.045001 9.172807 4.182695 14 6 0 -1.330257 8.307958 4.366109 15 6 0 -1.303600 7.079385 3.446941 16 6 0 -1.463262 7.860824 5.798735 17 6 0 -2.194724 7.255879 8.035795 18 6 0 -0.876011 7.013129 7.769656 19 6 0 2.938106 4.698355 11.320508 20 6 0 0.107473 6.424450 8.696811 21 6 0 -0.142993 6.372036 10.074291 22 6 0 0.779610 5.803863 10.938402 23 6 0 1.975783 5.285811 10.427674 24 6 0 2.242419 5.340273 9.055335 25 6 0 1.310182 5.907535 8.199277 26 6 0 0.061072 9.664473 2.744107 27 6 0 1.175281 9.353174 1.965811 28 6 0 1.265830 9.842502 0.671813 29 6 0 0.286635 10.641035 0.103431 30 6 0 -0.829851 10.957638 0.870894 31 6 0 -0.920232 10.467517 2.162857 32 1 0 4.075928 11.808734 5.890995 33 1 0 0.774616 12.537102 3.457962 34 1 0 0.973767 7.975253 5.303780 35 1 0 -2.195510 8.928256 4.118769 36 1 0 -2.751243 7.051343 8.938341 37 1 0 -1.057092 6.792588 10.479334 38 1 0 0.584408 5.766419 12.004038 39 1 0 3.171416 4.937523 8.667888 40 1 0 1.505821 5.947210 7.134012 41 1 0 1.965592 8.736358 2.373607 42 1 0 0.400001 11.002669 -0.911404 43 1 0 -1.629123 11.578458 0.483698 44 1 0 -0.935005 11.038172 4.903699 45 1 0 -0.171311 10.052904 6.171596 46 1 0 -0.415672 6.478946 3.655522 47 1 0 -2.191468 6.465204 3.611171 48 1 0 -1.283146 7.386031 2.398772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828308 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660538 4.226026 4.800437 0.000000 5 N 5.455336 3.837927 5.507734 2.827893 0.000000 6 N 5.987620 5.140931 6.077577 3.061636 1.348119 7 N 7.641856 5.254093 5.409497 4.441197 2.188839 8 N 2.555509 5.214011 7.458544 2.799455 4.384229 9 N 9.343828 12.639369 13.278718 9.056814 10.180199 10 C 7.260420 5.787048 5.977177 4.017399 2.082106 11 C 6.584107 3.950103 5.078292 3.766960 1.345147 12 C 4.072537 2.987858 5.803164 2.416294 1.449831 13 C 4.022203 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723244 3.831196 5.624513 2.928125 5.027463 16 C 1.734123 4.173739 7.184901 2.957839 4.272144 17 C 1.716959 6.252884 9.556530 5.014865 5.939473 18 C 2.539534 6.282290 8.832018 4.117937 5.355532 19 C 8.188716 11.525840 12.375043 8.027775 9.185316 20 C 3.984517 7.575298 9.555526 4.800603 6.068377 21 C 4.696665 8.645452 10.901263 6.118733 7.058758 22 C 6.071687 9.877456 11.715594 7.007366 7.969513 23 C 6.755366 10.156767 11.317493 6.807738 8.011144 24 C 6.293534 9.271109 10.030098 5.656626 7.155716 25 C 4.977566 7.949328 9.075964 4.519128 6.132065 26 C 5.240839 2.369259 3.620463 2.355752 2.961771 27 C 6.417445 3.621010 2.346358 2.650569 3.586594 28 C 7.575757 4.072224 1.343901 4.036242 4.584299 29 C 7.801865 3.615423 2.349607 4.946973 5.053895 30 C 6.868961 2.344342 3.607701 4.795079 4.629326 31 C 5.549103 1.353477 4.062833 3.679102 3.618581 32 H 8.065758 6.861162 6.599679 4.739231 3.123406 33 H 6.732023 3.330453 4.887406 4.255196 2.134246 34 H 4.165595 4.768275 5.749170 0.974499 3.208907 35 H 2.834429 2.249356 6.202199 3.358447 4.122687 36 H 2.452827 7.156033 10.634441 6.078578 6.864851 37 H 4.417731 8.636979 11.407204 6.614259 7.305160 38 H 6.771102 10.732092 12.757645 8.027854 8.818294 39 H 7.120634 9.729093 9.893966 5.846440 7.485801 40 H 4.918529 7.346127 8.078506 3.670624 5.633337 41 H 6.582508 4.511691 2.585902 2.263259 3.717595 42 H 8.834323 4.505986 2.589167 5.989950 6.016254 43 H 7.291857 2.556634 4.508647 5.761175 5.359291 44 H 4.094845 2.295669 6.138620 3.359553 2.079124 45 H 3.531353 3.836631 6.740433 2.705890 2.048142 46 H 4.207372 4.672460 5.544610 2.582438 5.136142 47 H 3.481023 4.401211 6.593697 3.918599 5.940817 48 H 4.619211 3.528215 4.881586 3.307319 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480293 6.441806 0.000000 9 N 9.224264 11.339508 7.628583 0.000000 10 C 1.319565 1.359512 5.768158 10.032734 0.000000 11 C 2.201651 1.320671 5.660988 11.374797 2.088868 12 C 2.435517 3.602599 3.348165 10.005421 3.474979 13 C 3.281344 4.363566 2.969776 10.016385 4.256141 14 C 4.615341 5.856755 2.477452 10.048910 5.712098 15 C 5.708719 6.853047 3.164492 10.350871 6.722524 16 C 4.747847 6.427214 1.301705 8.885667 6.006975 17 C 6.097680 8.073964 2.308074 7.753214 7.414780 18 C 5.302598 7.401891 1.381215 6.860045 6.610438 19 C 8.297894 10.464641 6.488041 1.157927 9.188189 20 C 5.691374 7.916702 2.466481 5.385889 6.925647 21 C 6.608800 8.853352 3.731773 4.830893 7.807521 22 C 7.330351 9.584591 4.877062 3.508253 8.427967 23 C 7.241031 9.463387 5.082470 2.596093 8.246224 24 C 6.413554 8.592147 4.250742 3.508555 7.413796 25 C 5.582800 7.776283 2.869325 4.832105 6.708864 26 C 3.968120 4.256290 4.434188 11.372054 4.565797 27 C 4.310905 4.309623 5.216636 11.585021 4.639631 28 C 5.374844 4.839119 6.565103 12.913724 5.453300 29 C 6.067275 5.297962 7.223637 13.977461 6.132280 30 C 5.829177 5.250753 6.683875 13.809322 6.075899 31 C 4.846892 4.747719 5.348162 12.568929 5.340570 32 H 2.099626 2.152036 6.400882 9.769665 1.080737 33 H 3.229959 2.150793 6.133785 12.302963 3.150014 34 H 3.214689 4.975855 1.978533 8.181318 4.337514 35 H 5.108550 6.101408 3.321214 10.943634 6.142866 36 H 6.974036 8.972900 3.350899 7.706298 8.280158 37 H 6.979121 9.173033 4.068952 5.637105 8.202485 38 H 8.164564 10.402091 5.836388 3.487595 9.234477 39 H 6.665141 8.738491 4.893300 3.488200 7.544570 40 H 5.159722 7.246092 2.520743 5.647900 6.256256 41 H 4.110470 4.391610 4.985139 10.808850 4.448995 42 H 7.003784 6.004672 8.298731 14.987749 6.940121 43 H 6.625956 5.928642 7.431460 14.701743 6.849242 44 H 3.264234 3.971112 4.035024 10.905848 4.128825 45 H 2.521484 4.196608 2.733592 9.136746 3.756162 46 H 5.583319 6.871465 2.968454 9.613148 6.584638 47 H 6.623794 7.853581 3.464613 10.531490 7.699779 48 H 6.029637 6.830787 4.169485 11.308917 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339662 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827239 3.914049 2.551043 1.534591 0.000000 16 C 5.435061 2.956865 2.518799 1.506664 2.483359 17 C 7.216313 4.762597 4.810644 3.914175 4.677908 18 C 6.680888 4.355689 4.268615 3.669748 4.344316 19 C 10.414598 8.933212 8.936891 8.922545 9.254967 20 C 7.408153 5.334066 5.287150 4.936562 5.475509 21 C 8.397255 6.366984 6.524172 6.143348 6.765287 22 C 9.284147 7.446857 7.594034 7.342825 7.879639 23 C 9.285294 7.636634 7.628373 7.536965 7.918453 24 C 8.402645 6.804447 6.607816 6.600001 6.859508 25 C 7.418214 5.607324 5.350836 5.237091 5.548854 26 C 3.205116 2.506567 1.523982 2.531170 3.006491 27 C 3.592851 3.568772 2.536965 3.623759 3.675420 28 C 4.221179 4.698788 3.806975 4.768891 4.683815 29 C 4.521316 5.054415 4.348111 5.121330 5.137437 30 C 4.214183 4.367913 3.843129 4.414493 4.679883 31 C 3.558529 3.090518 2.553830 3.112256 3.643526 32 H 3.132467 4.460881 5.181550 6.618727 7.568320 33 H 1.081515 2.856865 3.537724 4.810497 5.840015 34 H 4.348808 2.645257 1.931025 2.509671 3.071943 35 H 4.876919 2.762400 2.165313 1.092982 2.159902 36 H 8.138830 5.719172 5.868605 4.950109 5.679078 37 H 8.632623 6.514192 6.807160 6.304164 7.042554 38 H 10.123031 8.306538 8.554124 8.274256 8.860720 39 H 8.657590 7.268960 6.957005 7.080268 7.202196 40 H 6.864905 5.126900 4.638943 4.612782 4.771704 41 H 3.906250 3.820707 2.739666 3.875076 3.819061 42 H 5.344957 6.099435 5.431047 6.173120 6.106520 43 H 4.867311 5.044426 4.688196 5.085136 5.397076 44 H 2.736069 1.091208 2.188960 2.810569 4.234383 45 H 3.312031 1.091441 2.178590 2.765461 4.188990 46 H 6.001365 4.198218 2.769873 2.164876 1.091994 47 H 6.785703 4.710404 3.502152 2.169644 1.092016 48 H 5.788078 4.239789 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024276 2.501931 3.721214 1.401046 22 C 5.973085 4.402289 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539919 4.939357 3.765106 2.455004 2.421152 25 C 4.155710 3.758872 2.487237 3.722142 1.400446 26 C 3.861023 6.236337 5.758810 10.319607 6.777506 27 C 4.886750 7.252605 6.585455 10.596473 7.417816 28 C 6.136800 8.537814 7.935503 11.943762 8.799174 29 C 6.574816 8.974342 8.560634 12.967982 9.573812 30 C 5.854493 8.179347 7.946962 12.750316 9.092489 31 C 4.506588 6.813982 6.585662 11.490543 7.752105 32 H 6.802730 8.040505 7.144851 9.018411 7.253396 33 H 5.688136 7.593738 7.199275 11.311333 8.078065 34 H 2.489415 4.245084 3.229227 7.127250 3.829898 35 H 2.120821 4.259101 4.328714 9.803627 5.703617 36 H 3.488736 1.079879 2.209928 6.601512 2.936595 37 H 4.818102 2.734909 2.724662 4.588571 2.160815 38 H 6.861871 5.068433 4.649419 2.673550 3.405616 39 H 6.185303 5.879607 4.636445 2.673580 3.405810 40 H 3.776286 4.027388 2.685767 4.597589 2.150692 41 H 4.924947 7.180558 6.337315 9.863989 6.984299 42 H 7.639955 10.041086 9.638747 13.993071 10.647228 43 H 6.488292 8.720021 8.631025 13.624678 9.850624 44 H 3.343006 5.069779 4.941474 9.816807 6.063076 45 H 2.571649 3.923364 3.505800 8.053009 4.429459 46 H 2.756882 4.791184 4.174130 8.553966 5.068653 47 H 2.695083 4.494716 4.395866 9.426990 5.581265 48 H 3.437676 5.711737 5.399186 10.229366 6.521024 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038244 9.086643 9.048536 7.955412 6.740455 27 C 8.739134 9.657202 9.422705 8.216052 7.123673 28 C 10.121042 11.043092 10.790936 9.565942 8.494035 29 C 10.854813 11.875936 11.752516 10.585828 9.433790 30 C 10.305437 11.423944 11.461817 10.391281 9.153605 31 C 8.942474 10.082129 10.175666 9.154084 7.887112 32 H 8.053380 8.508849 8.218308 7.430733 6.913875 33 H 9.089876 10.064468 10.129211 9.234684 8.168112 34 H 5.155117 6.041655 5.872940 4.756760 3.573868 35 H 6.798185 8.069732 8.394604 7.545762 6.169698 36 H 2.924860 4.245395 5.261178 5.279973 4.283653 37 H 1.084666 2.135836 3.386942 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326865 9.130268 8.762099 7.500368 6.509242 42 H 11.934115 12.945641 12.796103 11.610045 10.478231 43 H 11.013395 12.183956 12.307535 11.286131 10.016438 44 H 7.009645 8.170407 8.489797 7.732927 6.498087 45 H 5.364757 6.456086 6.741616 6.029174 4.846689 46 H 6.425448 7.411126 7.280431 6.125358 4.893954 47 H 6.780622 7.934292 8.075993 7.110819 5.798556 48 H 7.825709 8.926562 8.915986 7.805419 6.523584 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533518 5.463570 6.245204 7.015565 7.070534 33 H 3.044787 3.538989 3.907017 3.884079 3.429569 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022190 4.969730 5.021713 4.065970 36 H 7.287393 8.326595 9.605359 10.008508 9.167038 37 H 8.326568 9.166251 10.530214 11.147892 10.474799 38 H 10.060567 10.676138 12.062259 12.863708 12.365103 39 H 8.192037 8.270451 9.572215 10.686531 10.632264 40 H 5.930987 6.198398 7.549232 8.540929 8.353826 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917536 4.969175 4.034980 45 H 3.457247 4.471192 5.688344 6.113775 5.417533 46 H 3.347469 3.694244 4.800362 5.516663 5.290027 47 H 4.007625 4.731023 5.656755 5.990226 5.435539 48 H 2.667860 3.178202 3.938771 4.281105 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376480 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434412 4.966266 4.925157 0.000000 35 H 2.796650 7.125228 4.720391 3.515222 0.000000 36 H 7.805769 8.861679 8.518203 5.285768 5.201914 37 H 9.093273 8.518360 9.254959 5.684139 6.805429 38 H 11.009682 9.277369 10.904758 7.065692 8.938826 39 H 9.467727 7.466111 9.520587 5.037329 8.088531 40 H 7.143619 6.519816 7.581205 2.783125 5.628337 41 H 3.371841 5.124941 4.127941 3.185736 4.516324 42 H 3.388286 7.773983 4.646093 6.937072 6.028475 43 H 2.134547 7.863809 3.942487 6.556776 4.534105 44 H 2.799657 5.165072 2.694393 3.631109 2.580065 45 H 4.099119 4.604424 3.798661 2.526053 3.094562 46 H 4.288512 7.319730 6.177141 2.624163 3.062930 47 H 4.442090 8.545827 6.759369 3.894083 2.514815 48 H 3.111739 7.776606 5.647106 3.725575 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304726 0.000000 38 H 4.709150 2.464196 0.000000 39 H 6.294384 4.960129 4.302276 0.000000 40 H 4.753662 4.298181 4.959722 2.479204 0.000000 41 H 8.257332 8.866660 10.172188 7.450042 5.536442 42 H 11.070718 12.230978 13.937753 11.671743 9.566046 43 H 9.655822 11.097049 13.091896 11.581371 9.260966 44 H 5.955826 7.009108 8.973004 8.261340 6.070406 45 H 4.829109 5.474566 7.277530 6.600941 4.538253 46 H 5.804370 6.861064 8.438340 6.353503 4.009335 47 H 5.388473 6.968905 8.867581 7.527597 5.133095 48 H 6.710684 8.105477 9.918267 8.070943 5.680760 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484772 5.966484 4.506675 0.000000 45 H 4.552402 7.169194 6.066689 1.778073 0.000000 46 H 3.522731 6.479677 6.126823 4.755439 4.377616 47 H 4.896004 6.910716 6.020190 4.915421 4.848546 48 H 3.518283 5.183659 4.622084 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358990 0.0722501 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935466277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000040 -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 3.33D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3052 800. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000182 -0.000002928 -0.000001227 2 9 -0.000000960 -0.000001332 -0.000000266 3 9 0.000001074 0.000002900 0.000000882 4 8 0.000000427 0.000000854 0.000000229 5 7 -0.000001944 0.000000913 0.000000706 6 7 -0.000001912 0.000001234 0.000001228 7 7 -0.000003101 0.000002101 0.000001683 8 7 0.000000540 -0.000000981 -0.000000680 9 7 0.000001235 0.000001218 0.000000122 10 6 -0.000002661 0.000002326 0.000001756 11 6 -0.000002499 0.000001301 0.000001159 12 6 -0.000001554 -0.000000412 0.000000273 13 6 -0.000000105 0.000000057 -0.000000068 14 6 0.000000518 -0.000001177 -0.000000579 15 6 0.000001894 -0.000000835 -0.000000869 16 6 0.000000407 -0.000001489 -0.000000808 17 6 0.000000104 -0.000002569 -0.000001120 18 6 0.000000428 -0.000001526 -0.000000628 19 6 0.000001178 0.000000801 0.000000009 20 6 0.000000683 -0.000000933 -0.000000545 21 6 0.000000210 -0.000001469 -0.000000650 22 6 0.000000427 -0.000000933 -0.000000515 23 6 0.000000913 0.000000205 -0.000000207 24 6 0.000001404 0.000000714 0.000000025 25 6 0.000001171 0.000000223 -0.000000254 26 6 -0.000000016 0.000000403 0.000000182 27 6 0.000000507 0.000001519 0.000000450 28 6 0.000000483 0.000001837 0.000000711 29 6 0.000000113 0.000001171 0.000000429 30 6 -0.000000454 0.000000098 0.000000146 31 6 -0.000000482 -0.000000309 0.000000119 32 1 -0.000002817 0.000002939 0.000002004 33 1 -0.000002541 0.000000762 0.000001122 34 1 0.000000515 0.000000551 0.000000115 35 1 0.000000131 -0.000001745 -0.000000757 36 1 0.000000042 -0.000003280 -0.000001368 37 1 -0.000000290 -0.000002291 -0.000000872 38 1 0.000000038 -0.000001322 -0.000000563 39 1 0.000001830 0.000001589 0.000000140 40 1 0.000001535 0.000000595 -0.000000214 41 1 0.000000864 0.000002051 0.000000583 42 1 0.000000116 0.000001508 0.000000582 43 1 -0.000000821 -0.000000463 0.000000024 44 1 -0.000001851 -0.000000882 0.000000128 45 1 -0.000001442 -0.000000553 0.000000213 46 1 0.000002248 -0.000000197 -0.000000724 47 1 0.000002281 -0.000001630 -0.000001318 48 1 0.000001952 -0.000000616 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 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 0.000000196 RMS 0.000000048 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= -2.59D-11 DEPred=-3.75D-11 R= 6.91D-01 Trust test= 6.91D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.95743710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59826 0.40174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 -0.00000 0.00000 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 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 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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=-1.018849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.947417 6.664900 2 9 0 -2.011506 10.803152 2.889744 3 9 0 2.350423 9.529468 -0.057393 4 8 0 1.107015 8.410669 4.442209 5 7 0 1.134182 11.170678 5.057516 6 7 0 2.182720 10.901393 5.860932 7 7 0 2.701777 12.555562 4.412724 8 7 0 -0.483068 7.355956 6.490666 9 7 0 3.712713 4.225059 12.039377 10 6 0 3.095505 11.755989 5.439337 11 6 0 1.462247 12.152956 4.199073 12 6 0 -0.086746 10.392938 5.137925 13 6 0 -0.044999 9.172808 4.182696 14 6 0 -1.330255 8.307958 4.366111 15 6 0 -1.303596 7.079384 3.446946 16 6 0 -1.463260 7.860828 5.798738 17 6 0 -2.194720 7.255892 8.035801 18 6 0 -0.876009 7.013133 7.769659 19 6 0 2.938100 4.698339 11.320506 20 6 0 0.107473 6.424449 8.696813 21 6 0 -0.142995 6.372028 10.074292 22 6 0 0.779606 5.803850 10.938403 23 6 0 1.975780 5.285801 10.427674 24 6 0 2.242418 5.340270 9.055336 25 6 0 1.310183 5.907537 8.199279 26 6 0 0.061074 9.664472 2.744107 27 6 0 1.175283 9.353174 1.965812 28 6 0 1.265832 9.842500 0.671813 29 6 0 0.286636 10.641030 0.103429 30 6 0 -0.829851 10.957633 0.870891 31 6 0 -0.920232 10.467514 2.162855 32 1 0 4.075926 11.808751 5.890983 33 1 0 0.774606 12.537106 3.457957 34 1 0 0.973769 7.975255 5.303782 35 1 0 -2.195508 8.928255 4.118769 36 1 0 -2.751239 7.051361 8.938348 37 1 0 -1.057095 6.792577 10.479336 38 1 0 0.584401 5.766400 12.004037 39 1 0 3.171416 4.937521 8.667888 40 1 0 1.505824 5.947218 7.134015 41 1 0 1.965596 8.736360 2.373609 42 1 0 0.400001 11.002663 -0.911406 43 1 0 -1.629124 11.578450 0.483694 44 1 0 -0.935007 11.038173 4.903698 45 1 0 -0.171308 10.052908 6.171595 46 1 0 -0.415668 6.478945 3.655529 47 1 0 -2.191464 6.465203 3.611177 48 1 0 -1.283140 7.386027 2.398776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828303 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660536 4.226026 4.800437 0.000000 5 N 5.455329 3.837924 5.507732 2.827895 0.000000 6 N 5.987617 5.140929 6.077572 3.061637 1.348119 7 N 7.641849 5.254089 5.409495 4.441201 2.188838 8 N 2.555509 5.214012 7.458546 2.799457 4.384236 9 N 9.343828 12.639374 13.278721 9.056818 10.180218 10 C 7.260415 5.787045 5.977172 4.017402 2.082106 11 C 6.584098 3.950099 5.078292 3.766964 1.345147 12 C 4.072530 2.987858 5.803164 2.416294 1.449831 13 C 4.022200 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882760 2.440620 3.840137 15 C 3.723248 3.831195 5.624515 2.928125 5.027463 16 C 1.734123 4.173738 7.184902 2.957839 4.272145 17 C 1.716959 6.252881 9.556530 5.014864 5.939472 18 C 2.539534 6.282290 8.832019 4.117938 5.355537 19 C 8.188716 11.525845 12.375046 8.027779 9.185334 20 C 3.984517 7.575300 9.555527 4.800605 6.068386 21 C 4.696665 8.645457 10.901267 6.118737 7.058773 22 C 6.071687 9.877461 11.715598 7.007370 7.969530 23 C 6.755366 10.156771 11.317496 6.807741 8.011160 24 C 6.293535 9.271110 10.030099 5.656627 7.155727 25 C 4.977567 7.949328 9.075963 4.519128 6.132072 26 C 5.240837 2.369259 3.620463 2.355752 2.961769 27 C 6.417444 3.621010 2.346358 2.650569 3.586592 28 C 7.575756 4.072224 1.343901 4.036242 4.584296 29 C 7.801863 3.615423 2.349607 4.946973 5.053893 30 C 6.868958 2.344342 3.607701 4.795079 4.629323 31 C 5.549099 1.353477 4.062833 3.679102 3.618579 32 H 8.065754 6.861158 6.599672 4.739234 3.123406 33 H 6.732012 3.330448 4.887409 4.255200 2.134246 34 H 4.165593 4.768275 5.749170 0.974499 3.208911 35 H 2.834428 2.249355 6.202199 3.358447 4.122686 36 H 2.452827 7.156029 10.634441 6.078578 6.864847 37 H 4.417731 8.636986 11.407209 6.614264 7.305177 38 H 6.771102 10.732099 12.757650 8.027860 8.818314 39 H 7.120634 9.729093 9.893964 5.846440 7.485810 40 H 4.918530 7.346124 8.078503 3.670621 5.633339 41 H 6.582508 4.511691 2.585901 2.263259 3.717594 42 H 8.834321 4.505986 2.589167 5.989950 6.016251 43 H 7.291854 2.556634 4.508647 5.761175 5.359289 44 H 4.094834 2.295670 6.138621 3.359553 2.079124 45 H 3.531347 3.836632 6.740431 2.705889 2.048142 46 H 4.207376 4.672461 5.544614 2.582438 5.136143 47 H 3.481030 4.401210 6.593699 3.918599 5.940817 48 H 4.619215 3.528216 4.881587 3.307318 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480302 6.441815 0.000000 9 N 9.224288 11.339537 7.628584 0.000000 10 C 1.319565 1.359512 5.768168 10.032765 0.000000 11 C 2.201651 1.320671 5.660995 11.374820 2.088868 12 C 2.435517 3.602599 3.348169 10.005432 3.474979 13 C 3.281344 4.363567 2.969778 10.016390 4.256141 14 C 4.615342 5.856756 2.477452 10.048910 5.712099 15 C 5.708720 6.853048 3.164489 10.350864 6.722525 16 C 4.747849 6.427215 1.301705 8.885667 6.006978 17 C 6.097681 8.073963 2.308074 7.753215 7.414781 18 C 5.302606 7.401897 1.381215 6.860045 6.610447 19 C 8.297917 10.464667 6.488041 1.157927 9.188218 20 C 5.691388 7.916715 2.466481 5.385890 6.925662 21 C 6.608820 8.853371 3.731775 4.830893 7.807543 22 C 7.330374 9.584615 4.877063 3.508253 8.427993 23 C 7.241052 9.463410 5.082471 2.596093 8.246249 24 C 6.413569 8.592165 4.250741 3.508556 7.413815 25 C 5.582811 7.776295 2.869324 4.832105 6.708877 26 C 3.968117 4.256289 4.434190 11.372059 4.565795 27 C 4.310901 4.309623 5.216637 11.585025 4.639628 28 C 5.374839 4.839117 6.565104 12.913728 5.453295 29 C 6.067270 5.297958 7.223638 13.977465 6.132275 30 C 5.829173 5.250748 6.683876 13.809327 6.075894 31 C 4.846889 4.747715 5.348163 12.568934 5.340566 32 H 2.099626 2.152036 6.400892 9.769701 1.080737 33 H 3.229959 2.150793 6.133790 12.302982 3.150014 34 H 3.214694 4.975862 1.978535 8.181322 4.337520 35 H 5.108550 6.101407 3.321215 10.943635 6.142865 36 H 6.974036 8.972897 3.350899 7.706299 8.280158 37 H 6.979142 9.173053 4.068955 5.637105 8.202508 38 H 8.164590 10.402117 5.836390 3.487595 9.234506 39 H 6.665154 8.738508 4.893299 3.488201 7.544587 40 H 5.159726 7.246098 2.520740 5.647900 6.256264 41 H 4.110466 4.391611 4.985140 10.808854 4.448993 42 H 7.003778 6.004668 8.298732 14.987754 6.940115 43 H 6.625953 5.928636 7.431461 14.701748 6.849236 44 H 3.264234 3.971111 4.035026 10.905858 4.128825 45 H 2.521485 4.196608 2.733597 9.136756 3.756162 46 H 5.583320 6.871468 2.968450 9.613139 6.584641 47 H 6.623795 7.853582 3.464609 10.531482 7.699781 48 H 6.029636 6.830786 4.169482 11.308910 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551042 1.534591 0.000000 16 C 5.435061 2.956864 2.518799 1.506664 2.483359 17 C 7.216310 4.762593 4.810643 3.914175 4.677910 18 C 6.680892 4.355691 4.268616 3.669748 4.344314 19 C 10.414619 8.933222 8.936895 8.922545 9.254961 20 C 7.408163 5.334070 5.287153 4.936562 5.475505 21 C 8.397270 6.366993 6.524177 6.143349 6.765283 22 C 9.284165 7.446868 7.594039 7.342826 7.879634 23 C 9.285312 7.636642 7.628377 7.536965 7.918447 24 C 8.402658 6.804452 6.607818 6.600000 6.859502 25 C 7.418223 5.607327 5.350836 5.237089 5.548849 26 C 3.205116 2.506567 1.523982 2.531170 3.006491 27 C 3.592852 3.568771 2.536965 3.623759 3.675421 28 C 4.221179 4.698788 3.806975 4.768891 4.683816 29 C 4.521314 5.054415 4.348111 5.121330 5.137438 30 C 4.214179 4.367913 3.843129 4.414492 4.679883 31 C 3.558526 3.090518 2.553830 3.112256 3.643526 32 H 3.132467 4.460881 5.181550 6.618729 7.568321 33 H 1.081515 2.856865 3.537725 4.810496 5.840015 34 H 4.348813 2.645258 1.931025 2.509670 3.071941 35 H 4.876917 2.762400 2.165313 1.092981 2.159902 36 H 8.138825 5.719167 5.868603 4.950109 5.679080 37 H 8.632639 6.514203 6.807167 6.304166 7.042551 38 H 10.123053 8.306551 8.554131 8.274258 8.860715 39 H 8.657602 7.268963 6.957006 7.080266 7.202190 40 H 6.864909 5.126898 4.638940 4.612779 4.771699 41 H 3.906252 3.820707 2.739666 3.875077 3.819063 42 H 5.344955 6.099435 5.431047 6.173120 6.106521 43 H 4.867306 5.044426 4.688195 5.085135 5.397076 44 H 2.736068 1.091209 2.188959 2.810568 4.234382 45 H 3.312031 1.091441 2.178590 2.765462 4.188990 46 H 6.001367 4.198218 2.769873 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788077 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402288 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939358 3.765106 2.455004 2.421152 25 C 4.155709 3.758873 2.487237 3.722142 1.400446 26 C 3.861022 6.236336 5.758810 10.319611 6.777508 27 C 4.886750 7.252605 6.585456 10.596476 7.417818 28 C 6.136800 8.537814 7.935504 11.943766 8.799176 29 C 6.574816 8.974341 8.560635 12.967986 9.573813 30 C 5.854492 8.179345 7.946962 12.750320 9.092491 31 C 4.506588 6.813980 6.585663 11.490547 7.752106 32 H 6.802733 8.040508 7.144861 9.018444 7.253414 33 H 5.688135 7.593733 7.199277 11.311351 8.078072 34 H 2.489415 4.245084 3.229227 7.127254 3.829899 35 H 2.120821 4.259100 4.328714 9.803629 5.703617 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818104 2.734907 2.724662 4.588571 2.160815 38 H 6.861872 5.068432 4.649419 2.673550 3.405616 39 H 6.185302 5.879608 4.636445 2.673580 3.405810 40 H 3.776285 4.027390 2.685767 4.597589 2.150692 41 H 4.924948 7.180559 6.337317 9.863992 6.984301 42 H 7.639954 10.041085 9.638747 13.993075 10.647230 43 H 6.488291 8.720018 8.631025 13.624682 9.850625 44 H 3.343003 5.069772 4.941473 9.816816 6.063079 45 H 2.571649 3.923361 3.505802 8.053019 4.429465 46 H 2.756881 4.791185 4.174127 8.553958 5.068648 47 H 2.695084 4.494719 4.395865 9.426982 5.581261 48 H 3.437676 5.711738 5.399184 10.229360 6.521020 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038249 9.086648 9.048539 7.955413 6.740454 27 C 8.739138 9.657207 9.422708 8.216052 7.123672 28 C 10.121046 11.043096 10.790938 9.565942 8.494035 29 C 10.854818 11.875941 11.752520 10.585829 9.433789 30 C 10.305442 11.423949 11.461821 10.391282 9.153604 31 C 8.942479 10.082135 10.175670 9.154085 7.887112 32 H 8.053405 8.508879 8.218337 7.430756 6.913891 33 H 9.089888 10.064484 10.129225 9.234694 8.168118 34 H 5.155121 6.041660 5.872943 4.756761 3.573868 35 H 6.798188 8.069734 8.394605 7.545761 6.169697 36 H 2.924859 4.245394 5.261179 5.279975 4.283655 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130272 8.762102 7.500369 6.509242 42 H 11.934119 12.945645 12.796106 11.610045 10.478230 43 H 11.013400 12.183962 12.307538 11.286132 10.016437 44 H 7.009653 8.170416 8.489804 7.732931 6.498088 45 H 5.364767 6.456097 6.741625 6.029179 4.846691 46 H 6.425442 7.411119 7.280423 6.125350 4.893948 47 H 6.780617 7.934285 8.075985 7.110812 5.798551 48 H 7.825706 8.926557 8.915980 7.805413 6.523579 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533515 5.463566 6.245198 7.015559 7.070528 33 H 3.044788 3.538992 3.907019 3.884079 3.429566 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742968 4.022190 4.969730 5.021712 4.065969 36 H 7.287391 8.326594 9.605358 10.008506 9.167036 37 H 8.326575 9.166256 10.530219 11.147899 10.474805 38 H 10.060574 10.676144 12.062265 12.863715 12.365110 39 H 8.192037 8.270450 9.572214 10.686530 10.632264 40 H 5.930984 6.198395 7.549229 8.540926 8.353822 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990454 4.917537 4.969176 4.034982 45 H 3.457247 4.471191 5.688343 6.113774 5.417534 46 H 3.347470 3.694247 4.800365 5.516665 5.290028 47 H 4.007625 4.731024 5.656755 5.990226 5.435538 48 H 2.667860 3.178203 3.938771 4.281105 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376475 0.000000 33 H 2.972032 4.165192 0.000000 34 H 4.434412 4.966273 4.925162 0.000000 35 H 2.796649 7.125228 4.720387 3.515221 0.000000 36 H 7.805766 8.861680 8.518196 5.285767 5.201914 37 H 9.093280 8.518386 9.254972 5.684144 6.805433 38 H 11.009689 9.277402 10.904776 7.065697 8.938830 39 H 9.467726 7.466133 9.520597 5.037329 8.088529 40 H 7.143615 6.519825 7.581207 2.783122 5.628334 41 H 3.371841 5.124938 4.127945 3.185736 4.516325 42 H 3.388286 7.773976 4.646093 6.937072 6.028474 43 H 2.134547 7.863803 3.942483 6.556776 4.534104 44 H 2.799659 5.165072 2.694391 3.631109 2.580064 45 H 4.099119 4.604424 3.798661 2.526053 3.094564 46 H 4.288513 7.319734 6.177143 2.624161 3.062930 47 H 4.442089 8.545829 6.759368 3.894082 2.514814 48 H 3.111739 7.776605 5.647105 3.725572 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304721 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294387 4.960129 4.302276 0.000000 40 H 4.753666 4.298181 4.959722 2.479204 0.000000 41 H 8.257333 8.866666 10.172193 7.450042 5.536439 42 H 11.070716 12.230984 13.937760 11.671742 9.566042 43 H 9.655819 11.097056 13.091903 11.581371 9.260963 44 H 5.955818 7.009117 8.973015 8.261342 6.070402 45 H 4.829105 5.474579 7.277543 6.600944 4.538250 46 H 5.804372 6.861059 8.438332 6.353495 4.009330 47 H 5.388477 6.968901 8.867574 7.527590 5.133092 48 H 6.710686 8.105475 9.918263 8.070936 5.680755 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966486 4.506677 0.000000 45 H 4.552401 7.169194 6.066690 1.778073 0.000000 46 H 3.522734 6.479679 6.126824 4.755439 4.377615 47 H 4.896006 6.910715 6.020189 4.915419 4.848547 48 H 3.518284 5.183660 4.622084 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933404476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000015 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 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2771 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3300 1952. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000181 -0.000003009 -0.000001249 2 9 -0.000000967 -0.000001317 -0.000000270 3 9 0.000001048 0.000002888 0.000000878 4 8 0.000000420 0.000000843 0.000000241 5 7 -0.000002073 0.000000989 0.000000606 6 7 -0.000001846 0.000001274 0.000001409 7 7 -0.000003228 0.000002066 0.000001625 8 7 0.000000646 -0.000000823 -0.000000704 9 7 0.000001272 0.000001298 0.000000136 10 6 -0.000002590 0.000002246 0.000001690 11 6 -0.000002379 0.000001376 0.000001152 12 6 -0.000001576 -0.000000423 0.000000272 13 6 -0.000000110 -0.000000006 -0.000000033 14 6 0.000000555 -0.000001099 -0.000000542 15 6 0.000001860 -0.000000864 -0.000000876 16 6 0.000000326 -0.000001491 -0.000000821 17 6 0.000000078 -0.000002630 -0.000001158 18 6 0.000000376 -0.000001553 -0.000000565 19 6 0.000001204 0.000000705 0.000000056 20 6 0.000000660 -0.000000953 -0.000000514 21 6 0.000000205 -0.000001434 -0.000000638 22 6 0.000000362 -0.000000856 -0.000000478 23 6 0.000000912 0.000000236 -0.000000206 24 6 0.000001398 0.000000711 -0.000000093 25 6 0.000001191 0.000000148 -0.000000290 26 6 0.000000019 0.000000401 0.000000140 27 6 0.000000445 0.000001493 0.000000478 28 6 0.000000519 0.000001828 0.000000688 29 6 0.000000117 0.000001186 0.000000433 30 6 -0.000000458 0.000000129 0.000000170 31 6 -0.000000451 -0.000000313 0.000000107 32 1 -0.000002814 0.000002928 0.000002014 33 1 -0.000002514 0.000000752 0.000001170 34 1 0.000000514 0.000000560 0.000000084 35 1 0.000000138 -0.000001762 -0.000000749 36 1 0.000000045 -0.000003307 -0.000001376 37 1 -0.000000269 -0.000002269 -0.000000868 38 1 0.000000060 -0.000001277 -0.000000544 39 1 0.000001841 0.000001560 0.000000134 40 1 0.000001525 0.000000555 -0.000000215 41 1 0.000000850 0.000002032 0.000000579 42 1 0.000000123 0.000001517 0.000000581 43 1 -0.000000818 -0.000000442 0.000000032 44 1 -0.000001832 -0.000000885 0.000000151 45 1 -0.000001464 -0.000000562 0.000000205 46 1 0.000002253 -0.000000195 -0.000000729 47 1 0.000002296 -0.000001630 -0.000001321 48 1 0.000001950 -0.000000620 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 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 0.000000287 RMS 0.000000046 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 2.41D-11 DEPred=-1.02D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.75138090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70223 0.29777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 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2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 -0.00000 0.00000 -0.00000 1.86864 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A17 1.85969 -0.00000 0.00000 -0.00000 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1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 -0.00000 0.00000 0.00000 2.13704 A41 2.15803 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08636 0.00000 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0.00000 0.00506 D25 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D26 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12764 -0.00000 0.00000 -0.00000 -0.00000 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D30 0.94802 0.00000 -0.00000 0.00000 0.00000 0.94802 D31 3.07503 -0.00000 -0.00000 0.00000 0.00000 3.07503 D32 -1.09253 0.00000 -0.00000 0.00000 0.00000 -1.09253 D33 3.06865 0.00000 -0.00000 0.00000 0.00000 3.06865 D34 -1.08752 -0.00000 -0.00000 0.00000 0.00000 -1.08752 D35 1.02809 0.00000 -0.00000 0.00000 0.00000 1.02809 D36 -1.10939 0.00000 -0.00000 0.00000 0.00000 -1.10939 D37 1.01762 -0.00000 -0.00000 0.00000 0.00000 1.01762 D38 3.13324 0.00000 -0.00000 0.00000 0.00000 3.13324 D39 -1.00986 0.00000 -0.00000 0.00000 0.00000 -1.00986 D40 1.11320 0.00000 -0.00000 0.00000 0.00000 1.11320 D41 -3.10521 0.00000 -0.00000 0.00000 0.00000 -3.10521 D42 -3.12552 0.00000 -0.00000 0.00000 0.00000 -3.12552 D43 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0.00000 0.00000 -1.09471 D62 0.99877 0.00000 -0.00000 0.00000 0.00000 0.99877 D63 2.35112 -0.00000 0.00000 -0.00000 0.00000 2.35112 D64 -0.81284 0.00000 0.00000 -0.00000 0.00000 -0.81284 D65 -1.79292 -0.00000 0.00000 -0.00000 0.00000 -1.79292 D66 1.32630 0.00000 0.00000 -0.00000 0.00000 1.32631 D67 0.28811 0.00000 0.00000 -0.00000 0.00000 0.28811 D68 -2.87585 0.00000 0.00000 -0.00000 0.00000 -2.87585 D69 -0.01256 -0.00000 -0.00000 -0.00000 -0.00000 -0.01257 D70 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D71 3.10500 0.00000 -0.00000 -0.00000 -0.00000 3.10500 D72 -0.02259 -0.00000 -0.00000 -0.00000 -0.00000 -0.02259 D73 2.86151 -0.00000 -0.00000 -0.00000 -0.00001 2.86151 D74 -0.28124 -0.00000 -0.00000 -0.00000 -0.00000 -0.28125 D75 -0.29474 -0.00000 -0.00000 -0.00000 -0.00000 -0.29475 D76 2.84569 -0.00000 -0.00000 -0.00000 -0.00000 2.84569 D77 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D78 -0.03082 0.00000 -0.00000 0.00000 0.00000 -0.03082 D79 -0.01135 0.00000 -0.00000 0.00000 0.00000 -0.01134 D80 3.11192 -0.00000 -0.00000 -0.00000 -0.00000 3.11192 D81 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D82 0.00122 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D83 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D84 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D85 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D86 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D87 -3.11652 0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 0.00000 -0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13602 0.00000 0.00000 0.00000 0.00000 -3.13602 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.203278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963078 7.947413 6.664897 2 9 0 -2.011505 10.803154 2.889747 3 9 0 2.350421 9.529470 -0.057394 4 8 0 1.107015 8.410666 4.442207 5 7 0 1.134182 11.170675 5.057517 6 7 0 2.182722 10.901387 5.860933 7 7 0 2.701777 12.555559 4.412728 8 7 0 -0.483069 7.355954 6.490664 9 7 0 3.712717 4.225071 12.039379 10 6 0 3.095506 11.755984 5.439339 11 6 0 1.462248 12.152954 4.199077 12 6 0 -0.086745 10.392934 5.137927 13 6 0 -0.045000 9.172805 4.182695 14 6 0 -1.330255 8.307956 4.366109 15 6 0 -1.303597 7.079383 3.446943 16 6 0 -1.463261 7.860825 5.798736 17 6 0 -2.194722 7.255888 8.035798 18 6 0 -0.876010 7.013130 7.769657 19 6 0 2.938103 4.698348 11.320508 20 6 0 0.107472 6.424449 8.696812 21 6 0 -0.142994 6.372034 10.074292 22 6 0 0.779609 5.803858 10.938403 23 6 0 1.975781 5.285806 10.427675 24 6 0 2.242417 5.340269 9.055336 25 6 0 1.310180 5.907533 8.199277 26 6 0 0.061073 9.664472 2.744108 27 6 0 1.175282 9.353173 1.965812 28 6 0 1.265831 9.842502 0.671813 29 6 0 0.286636 10.641035 0.103431 30 6 0 -0.829850 10.957638 0.870894 31 6 0 -0.920231 10.467516 2.162858 32 1 0 4.075927 11.808746 5.890984 33 1 0 0.774606 12.537105 3.457962 34 1 0 0.973769 7.975251 5.303780 35 1 0 -2.195508 8.928253 4.118768 36 1 0 -2.751241 7.051357 8.938345 37 1 0 -1.057092 6.792586 10.479335 38 1 0 0.584405 5.766414 12.004038 39 1 0 3.171414 4.937518 8.667888 40 1 0 1.505820 5.947209 7.134013 41 1 0 1.965594 8.736358 2.373607 42 1 0 0.400001 11.002670 -0.911404 43 1 0 -1.629122 11.578457 0.483699 44 1 0 -0.935006 11.038169 4.903701 45 1 0 -0.171306 10.052903 6.171596 46 1 0 -0.415669 6.478943 3.655525 47 1 0 -2.191465 6.465202 3.611173 48 1 0 -1.283141 7.386027 2.398774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828302 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660537 4.226026 4.800437 0.000000 5 N 5.455330 3.837923 5.507732 2.827896 0.000000 6 N 5.987618 5.140927 6.077572 3.061637 1.348120 7 N 7.641849 5.254086 5.409497 4.441202 2.188838 8 N 2.555509 5.214011 7.458546 2.799457 4.384234 9 N 9.343828 12.639369 13.278721 9.056816 10.180208 10 C 7.260416 5.787043 5.977173 4.017403 2.082106 11 C 6.584099 3.950097 5.078294 3.766965 1.345147 12 C 4.072530 2.987858 5.803164 2.416294 1.449831 13 C 4.022200 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723248 3.831197 5.624514 2.928125 5.027463 16 C 1.734123 4.173738 7.184901 2.957839 4.272145 17 C 1.716959 6.252880 9.556530 5.014865 5.939471 18 C 2.539534 6.282289 8.832019 4.117939 5.355535 19 C 8.188716 11.525841 12.375046 8.027777 9.185325 20 C 3.984517 7.575297 9.555528 4.800605 6.068382 21 C 4.696666 8.645452 10.901265 6.118735 7.058765 22 C 6.071687 9.877456 11.715596 7.007368 7.969520 23 C 6.755366 10.156768 11.317496 6.807740 8.011152 24 C 6.293534 9.271108 10.030101 5.656627 7.155723 25 C 4.977566 7.949328 9.075966 4.519129 6.132070 26 C 5.240837 2.369259 3.620463 2.355752 2.961769 27 C 6.417444 3.621010 2.346358 2.650569 3.586592 28 C 7.575756 4.072224 1.343901 4.036242 4.584296 29 C 7.801863 3.615423 2.349607 4.946973 5.053892 30 C 6.868957 2.344342 3.607701 4.795079 4.629322 31 C 5.549099 1.353477 4.062833 3.679102 3.618577 32 H 8.065756 6.861157 6.599673 4.739235 3.123406 33 H 6.732012 3.330446 4.887412 4.255201 2.134246 34 H 4.165595 4.768275 5.749170 0.974499 3.208910 35 H 2.834428 2.249356 6.202198 3.358447 4.122686 36 H 2.452827 7.156028 10.634441 6.078578 6.864846 37 H 4.417731 8.636979 11.407206 6.614262 7.305166 38 H 6.771102 10.732093 12.757647 8.027857 8.818302 39 H 7.120634 9.729093 9.893968 5.846441 7.485808 40 H 4.918529 7.346126 8.078507 3.670624 5.633342 41 H 6.582508 4.511691 2.585901 2.263259 3.717596 42 H 8.834321 4.505986 2.589167 5.989950 6.016250 43 H 7.291853 2.556634 4.508647 5.761175 5.359287 44 H 4.094833 2.295669 6.138622 3.359554 2.079124 45 H 3.531349 3.836632 6.740431 2.705889 2.048142 46 H 4.207376 4.672462 5.544614 2.582438 5.136143 47 H 3.481029 4.401212 6.593698 3.918599 5.940818 48 H 4.619215 3.528218 4.881586 3.307317 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480301 6.441813 0.000000 9 N 9.224277 11.339525 7.628583 0.000000 10 C 1.319565 1.359512 5.768167 10.032753 0.000000 11 C 2.201651 1.320671 5.660993 11.374809 2.088868 12 C 2.435517 3.602599 3.348167 10.005423 3.474979 13 C 3.281344 4.363567 2.969777 10.016386 4.256142 14 C 4.615343 5.856756 2.477451 10.048910 5.712100 15 C 5.708720 6.853048 3.164490 10.350867 6.722526 16 C 4.747850 6.427215 1.301705 8.885667 6.006978 17 C 6.097681 8.073962 2.308075 7.753215 7.414781 18 C 5.302604 7.401895 1.381215 6.860045 6.610445 19 C 8.297907 10.464657 6.488041 1.157927 9.188207 20 C 5.691384 7.916711 2.466481 5.385890 6.925659 21 C 6.608811 8.853362 3.731774 4.830893 7.807534 22 C 7.330364 9.584604 4.877062 3.508253 8.427982 23 C 7.241043 9.463401 5.082470 2.596093 8.246240 24 C 6.413565 8.592161 4.250741 3.508556 7.413811 25 C 5.582809 7.776294 2.869325 4.832105 6.708876 26 C 3.968117 4.256289 4.434189 11.372056 4.565794 27 C 4.310901 4.309624 5.216637 11.585024 4.639629 28 C 5.374838 4.839118 6.565104 12.913727 5.453295 29 C 6.067269 5.297956 7.223638 13.977463 6.132273 30 C 5.829171 5.250745 6.683876 13.809324 6.075892 31 C 4.846888 4.747713 5.348162 12.568930 5.340564 32 H 2.099626 2.152036 6.400892 9.769688 1.080737 33 H 3.229959 2.150793 6.133788 12.302972 3.150014 34 H 3.214694 4.975862 1.978535 8.181319 4.337521 35 H 5.108551 6.101407 3.321214 10.943634 6.142866 36 H 6.974036 8.972896 3.350899 7.706299 8.280158 37 H 6.979132 9.173041 4.068954 5.637105 8.202497 38 H 8.164577 10.402104 5.836389 3.487595 9.234493 39 H 6.665152 8.738507 4.893300 3.488201 7.544585 40 H 5.159729 7.246102 2.520742 5.647900 6.256268 41 H 4.110467 4.391614 4.985140 10.808853 4.448995 42 H 7.003777 6.004666 8.298732 14.987752 6.940113 43 H 6.625951 5.928633 7.431460 14.701744 6.849234 44 H 3.264235 3.971111 4.035023 10.905848 4.128825 45 H 2.521485 4.196608 2.733594 9.136746 3.756161 46 H 5.583321 6.871469 2.968451 9.613143 6.584642 47 H 6.623796 7.853583 3.464611 10.531487 7.699781 48 H 6.029636 6.830787 4.169483 11.308913 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551042 1.534591 0.000000 16 C 5.435061 2.956863 2.518799 1.506664 2.483359 17 C 7.216309 4.762592 4.810643 3.914175 4.677911 18 C 6.680890 4.355688 4.268615 3.669748 4.344316 19 C 10.414609 8.933215 8.936892 8.922545 9.254964 20 C 7.408159 5.334066 5.287151 4.936562 5.475507 21 C 8.397261 6.366985 6.524173 6.143349 6.765286 22 C 9.284155 7.446859 7.594036 7.342825 7.879637 23 C 9.285304 7.636636 7.628374 7.536965 7.918450 24 C 8.402654 6.804448 6.607817 6.600000 6.859504 25 C 7.418222 5.607325 5.350837 5.237090 5.548851 26 C 3.205116 2.506567 1.523982 2.531170 3.006492 27 C 3.592853 3.568772 2.536965 3.623759 3.675421 28 C 4.221179 4.698788 3.806975 4.768891 4.683816 29 C 4.521313 5.054415 4.348111 5.121330 5.137439 30 C 4.214177 4.367913 3.843129 4.414493 4.679885 31 C 3.558524 3.090517 2.553830 3.112256 3.643528 32 H 3.132467 4.460881 5.181551 6.618729 7.568322 33 H 1.081515 2.856865 3.537726 4.810496 5.840016 34 H 4.348814 2.645258 1.931025 2.509671 3.071941 35 H 4.876917 2.762400 2.165313 1.092981 2.159902 36 H 8.138824 5.719165 5.868603 4.950109 5.679080 37 H 8.632628 6.514194 6.807162 6.304165 7.042553 38 H 10.123040 8.306541 8.554126 8.274257 8.860718 39 H 8.657600 7.268961 6.957006 7.080267 7.202192 40 H 6.864912 5.126899 4.638943 4.612780 4.771700 41 H 3.906255 3.820707 2.739666 3.875077 3.819061 42 H 5.344954 6.099434 5.431047 6.173120 6.106522 43 H 4.867304 5.044425 4.688195 5.085136 5.397078 44 H 2.736068 1.091208 2.188960 2.810568 4.234383 45 H 3.312031 1.091441 2.178590 2.765463 4.188990 46 H 6.001368 4.198217 2.769873 2.164876 1.091994 47 H 6.785704 4.710404 3.502152 2.169644 1.092016 48 H 5.788078 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539919 4.939358 3.765106 2.455004 2.421152 25 C 4.155710 3.758873 2.487237 3.722142 1.400446 26 C 3.861022 6.236335 5.758810 10.319609 6.777507 27 C 4.886750 7.252605 6.585456 10.596475 7.417818 28 C 6.136800 8.537814 7.935504 11.943764 8.799175 29 C 6.574816 8.974341 8.560634 12.967984 9.573813 30 C 5.854492 8.179344 7.946962 12.750317 9.092489 31 C 4.506587 6.813979 6.585662 11.490544 7.752105 32 H 6.802734 8.040509 7.144860 9.018433 7.253410 33 H 5.688134 7.593731 7.199274 11.311342 8.078068 34 H 2.489416 4.245085 3.229228 7.127252 3.829899 35 H 2.120821 4.259100 4.328714 9.803628 5.703617 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818103 2.734908 2.724662 4.588571 2.160815 38 H 6.861871 5.068433 4.649419 2.673550 3.405616 39 H 6.185303 5.879608 4.636445 2.673580 3.405810 40 H 3.776286 4.027389 2.685767 4.597589 2.150692 41 H 4.924948 7.180559 6.337317 9.863992 6.984301 42 H 7.639954 10.041085 9.638747 13.993073 10.647229 43 H 6.488291 8.720018 8.631024 13.624679 9.850624 44 H 3.343001 5.069770 4.941470 9.816808 6.063074 45 H 2.571649 3.923360 3.505799 8.053010 4.429459 46 H 2.756882 4.791186 4.174129 8.553962 5.068651 47 H 2.695084 4.494720 4.395867 9.426987 5.581264 48 H 3.437676 5.711739 5.399185 10.229362 6.521022 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038246 9.086645 9.048537 7.955413 6.740455 27 C 8.739136 9.657204 9.422707 8.216054 7.123674 28 C 10.121044 11.043094 10.790938 9.565943 8.494037 29 C 10.854815 11.875938 11.752518 10.585830 9.433791 30 C 10.305438 11.423945 11.461819 10.391282 9.153605 31 C 8.942475 10.082131 10.175667 9.154085 7.887112 32 H 8.053396 8.508867 8.218328 7.430752 6.913890 33 H 9.089880 10.064474 10.129218 9.234691 8.168117 34 H 5.155119 6.041657 5.872941 4.756761 3.573869 35 H 6.798187 8.069733 8.394604 7.545762 6.169697 36 H 2.924860 4.245395 5.261179 5.279974 4.283654 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326867 9.130271 8.762101 7.500370 6.509244 42 H 11.934116 12.945642 12.796105 11.610046 10.478232 43 H 11.013396 12.183957 12.307536 11.286132 10.016438 44 H 7.009644 8.170406 8.489796 7.732927 6.498085 45 H 5.364758 6.456087 6.741617 6.029173 4.846688 46 H 6.425445 7.411122 7.280427 6.125353 4.893950 47 H 6.780621 7.934290 8.075990 7.110816 5.798553 48 H 7.825707 8.926559 8.915983 7.805415 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533515 5.463566 6.245198 7.015557 7.070526 33 H 3.044788 3.538993 3.907020 3.884079 3.429565 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021711 4.065969 36 H 7.287391 8.326594 9.605358 10.008506 9.167035 37 H 8.326570 9.166253 10.530216 11.147894 10.474800 38 H 10.060569 10.676141 12.062262 12.863710 12.365105 39 H 8.192038 8.270452 9.572216 10.686532 10.632265 40 H 5.930987 6.198399 7.549233 8.540930 8.353826 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990454 4.917538 4.969177 4.034982 45 H 3.457247 4.471191 5.688343 6.113774 5.417533 46 H 3.347471 3.694247 4.800365 5.516667 5.290030 47 H 4.007625 4.731023 5.656755 5.990227 5.435540 48 H 2.667861 3.178202 3.938771 4.281107 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376474 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966273 4.925162 0.000000 35 H 2.796649 7.125229 4.720387 3.515222 0.000000 36 H 7.805765 8.861680 8.518194 5.285768 5.201914 37 H 9.093275 8.518375 9.254961 5.684142 6.805431 38 H 11.009684 9.277388 10.904763 7.065694 8.938828 39 H 9.467727 7.466131 9.520596 5.037330 8.088530 40 H 7.143618 6.519830 7.581211 2.783125 5.628335 41 H 3.371841 5.124941 4.127948 3.185736 4.516324 42 H 3.388286 7.773974 4.646092 6.937073 6.028474 43 H 2.134547 7.863800 3.942481 6.556776 4.534104 44 H 2.799659 5.165072 2.694391 3.631109 2.580064 45 H 4.099119 4.604424 3.798661 2.526052 3.094565 46 H 4.288514 7.319734 6.177144 2.624161 3.062930 47 H 4.442091 8.545830 6.759368 3.894082 2.514814 48 H 3.111741 7.776605 5.647106 3.725572 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304724 0.000000 38 H 4.709149 2.464196 0.000000 39 H 6.294386 4.960129 4.302276 0.000000 40 H 4.753664 4.298181 4.959722 2.479204 0.000000 41 H 8.257333 8.866663 10.172191 7.450044 5.536444 42 H 11.070716 12.230979 13.937755 11.671744 9.566046 43 H 9.655819 11.097050 13.091897 11.581372 9.260966 44 H 5.955815 7.009107 8.973004 8.261340 6.070403 45 H 4.829103 5.474568 7.277532 6.600940 4.538250 46 H 5.804372 6.861062 8.438336 6.353498 4.009331 47 H 5.388478 6.968905 8.867579 7.527593 5.133092 48 H 6.710687 8.105476 9.918265 8.070938 5.680756 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966486 4.506676 0.000000 45 H 4.552401 7.169194 6.066689 1.778073 0.000000 46 H 3.522734 6.479680 6.126826 4.755439 4.377615 47 H 4.896004 6.910717 6.020191 4.915420 4.848547 48 H 3.518282 5.183661 4.622087 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722501 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934972134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000035 -0.000002916 -0.000001227 2 9 -0.000000992 -0.000001326 -0.000000263 3 9 0.000001047 0.000002904 0.000000914 4 8 0.000000442 0.000000858 0.000000238 5 7 -0.000002016 0.000000626 0.000000937 6 7 -0.000002126 0.000001450 0.000001045 7 7 -0.000002779 0.000002214 0.000001706 8 7 0.000000599 -0.000000981 -0.000000493 9 7 0.000001287 0.000001180 0.000000171 10 6 -0.000002675 0.000002281 0.000001687 11 6 -0.000002528 0.000001131 0.000001315 12 6 -0.000001377 -0.000000258 0.000000284 13 6 -0.000000088 0.000000008 0.000000028 14 6 0.000000536 -0.000001131 -0.000000627 15 6 0.000001861 -0.000000860 -0.000000876 16 6 0.000000441 -0.000001558 -0.000000703 17 6 0.000000203 -0.000002608 -0.000001155 18 6 0.000000470 -0.000001498 -0.000000802 19 6 0.000001010 0.000000906 -0.000000145 20 6 0.000000623 -0.000000899 -0.000000595 21 6 0.000000200 -0.000001459 -0.000000641 22 6 0.000000478 -0.000000969 -0.000000507 23 6 0.000001007 0.000000154 -0.000000144 24 6 0.000001375 0.000000731 0.000000045 25 6 0.000001231 0.000000196 -0.000000252 26 6 -0.000000053 0.000000402 0.000000193 27 6 0.000000543 0.000001491 0.000000453 28 6 0.000000522 0.000001857 0.000000609 29 6 0.000000063 0.000001177 0.000000469 30 6 -0.000000437 0.000000080 0.000000153 31 6 -0.000000488 -0.000000254 0.000000011 32 1 -0.000002812 0.000002952 0.000001996 33 1 -0.000002634 0.000000837 0.000001006 34 1 0.000000487 0.000000557 0.000000102 35 1 0.000000112 -0.000001736 -0.000000769 36 1 0.000000023 -0.000003288 -0.000001362 37 1 -0.000000300 -0.000002285 -0.000000864 38 1 0.000000023 -0.000001311 -0.000000566 39 1 0.000001816 0.000001596 0.000000133 40 1 0.000001533 0.000000592 -0.000000194 41 1 0.000000875 0.000002039 0.000000599 42 1 0.000000119 0.000001500 0.000000590 43 1 -0.000000809 -0.000000477 0.000000037 44 1 -0.000001881 -0.000000896 0.000000133 45 1 -0.000001473 -0.000000572 0.000000166 46 1 0.000002269 -0.000000199 -0.000000712 47 1 0.000002284 -0.000001629 -0.000001313 48 1 0.000001953 -0.000000611 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 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 0.000000203 RMS 0.000000044 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= -2.46D-11 DEPred=-3.20D-12 R= 7.67D+00 Trust test= 7.67D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.28258934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37503 0.62497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 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 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 0.00000 -0.00000 0.00000 1.86864 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 0.00000 -0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 0.00000 0.00000 -0.00000 0.00000 1.92737 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 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 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0.00000 0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A59 2.10164 0.00000 -0.00000 0.00000 -0.00000 2.10164 A60 2.08662 0.00000 0.00000 -0.00000 0.00000 2.08662 A61 2.09370 0.00000 -0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 0.00000 -0.00000 0.00000 -0.00000 2.09474 A66 2.10657 0.00000 -0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 -0.00000 0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 0.00000 -0.00000 2.06797 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D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 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 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.245142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963077 7.947415 6.664898 2 9 0 -2.011505 10.803153 2.889746 3 9 0 2.350422 9.529469 -0.057394 4 8 0 1.107015 8.410667 4.442208 5 7 0 1.134182 11.170676 5.057516 6 7 0 2.182721 10.901390 5.860932 7 7 0 2.701776 12.555561 4.412725 8 7 0 -0.483068 7.355955 6.490665 9 7 0 3.712715 4.225065 12.039378 10 6 0 3.095506 11.755987 5.439338 11 6 0 1.462247 12.152956 4.199075 12 6 0 -0.086746 10.392935 5.137926 13 6 0 -0.044999 9.172806 4.182695 14 6 0 -1.330255 8.307957 4.366110 15 6 0 -1.303596 7.079383 3.446945 16 6 0 -1.463260 7.860826 5.798737 17 6 0 -2.194721 7.255890 8.035799 18 6 0 -0.876010 7.013132 7.769658 19 6 0 2.938101 4.698343 11.320507 20 6 0 0.107472 6.424449 8.696813 21 6 0 -0.142995 6.372031 10.074292 22 6 0 0.779607 5.803854 10.938403 23 6 0 1.975780 5.285803 10.427674 24 6 0 2.242417 5.340269 9.055336 25 6 0 1.310181 5.907535 8.199278 26 6 0 0.061074 9.664472 2.744108 27 6 0 1.175283 9.353173 1.965812 28 6 0 1.265831 9.842501 0.671813 29 6 0 0.286636 10.641033 0.103431 30 6 0 -0.829850 10.957635 0.870893 31 6 0 -0.920231 10.467515 2.162857 32 1 0 4.075927 11.808749 5.890982 33 1 0 0.774605 12.537106 3.457960 34 1 0 0.973769 7.975253 5.303781 35 1 0 -2.195508 8.928254 4.118768 36 1 0 -2.751240 7.051360 8.938347 37 1 0 -1.057094 6.792582 10.479336 38 1 0 0.584403 5.766407 12.004038 39 1 0 3.171414 4.937519 8.667888 40 1 0 1.505822 5.947213 7.134014 41 1 0 1.965595 8.736359 2.373608 42 1 0 0.400001 11.002667 -0.911405 43 1 0 -1.629123 11.578455 0.483697 44 1 0 -0.935006 11.038170 4.903700 45 1 0 -0.171306 10.052905 6.171596 46 1 0 -0.415668 6.478943 3.655527 47 1 0 -2.191464 6.465202 3.611174 48 1 0 -1.283140 7.386027 2.398775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828302 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660536 4.226026 4.800437 0.000000 5 N 5.455329 3.837923 5.507731 2.827896 0.000000 6 N 5.987618 5.140927 6.077571 3.061637 1.348120 7 N 7.641849 5.254087 5.409496 4.441203 2.188838 8 N 2.555509 5.214011 7.458546 2.799457 4.384235 9 N 9.343828 12.639371 13.278721 9.056817 10.180213 10 C 7.260416 5.787043 5.977172 4.017403 2.082106 11 C 6.584098 3.950097 5.078293 3.766965 1.345147 12 C 4.072529 2.987858 5.803164 2.416294 1.449831 13 C 4.022200 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723248 3.831197 5.624515 2.928125 5.027463 16 C 1.734123 4.173738 7.184902 2.957839 4.272145 17 C 1.716959 6.252880 9.556530 5.014865 5.939471 18 C 2.539534 6.282289 8.832019 4.117939 5.355536 19 C 8.188716 11.525842 12.375046 8.027778 9.185329 20 C 3.984517 7.575298 9.555528 4.800605 6.068384 21 C 4.696666 8.645454 10.901266 6.118736 7.058769 22 C 6.071687 9.877458 11.715597 7.007369 7.969525 23 C 6.755366 10.156769 11.317496 6.807741 8.011156 24 C 6.293535 9.271109 10.030100 5.656627 7.155725 25 C 4.977567 7.949327 9.075965 4.519128 6.132072 26 C 5.240837 2.369259 3.620463 2.355752 2.961769 27 C 6.417444 3.621010 2.346358 2.650569 3.586592 28 C 7.575756 4.072224 1.343901 4.036242 4.584296 29 C 7.801863 3.615423 2.349607 4.946973 5.053891 30 C 6.868957 2.344342 3.607701 4.795079 4.629322 31 C 5.549099 1.353477 4.062833 3.679102 3.618577 32 H 8.065756 6.861157 6.599671 4.739235 3.123406 33 H 6.732011 3.330446 4.887411 4.255201 2.134246 34 H 4.165594 4.768275 5.749170 0.974499 3.208911 35 H 2.834428 2.249355 6.202199 3.358447 4.122686 36 H 2.452827 7.156028 10.634441 6.078578 6.864847 37 H 4.417731 8.636982 11.407208 6.614263 7.305171 38 H 6.771102 10.732095 12.757649 8.027858 8.818308 39 H 7.120634 9.729093 9.893967 5.846441 7.485810 40 H 4.918530 7.346125 8.078506 3.670623 5.633341 41 H 6.582508 4.511691 2.585901 2.263259 3.717595 42 H 8.834320 4.505986 2.589167 5.989950 6.016250 43 H 7.291853 2.556634 4.508647 5.761175 5.359287 44 H 4.094832 2.295669 6.138622 3.359554 2.079124 45 H 3.531348 3.836632 6.740431 2.705889 2.048142 46 H 4.207376 4.672462 5.544614 2.582438 5.136143 47 H 3.481030 4.401211 6.593698 3.918599 5.940818 48 H 4.619215 3.528217 4.881587 3.307317 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480303 6.441815 0.000000 9 N 9.224283 11.339532 7.628583 0.000000 10 C 1.319565 1.359512 5.768168 10.032759 0.000000 11 C 2.201651 1.320671 5.660994 11.374815 2.088868 12 C 2.435517 3.602599 3.348168 10.005427 3.474979 13 C 3.281344 4.363567 2.969778 10.016388 4.256142 14 C 4.615343 5.856756 2.477451 10.048910 5.712100 15 C 5.708720 6.853048 3.164489 10.350866 6.722526 16 C 4.747850 6.427215 1.301705 8.885667 6.006979 17 C 6.097682 8.073962 2.308075 7.753215 7.414781 18 C 5.302606 7.401897 1.381215 6.860045 6.610447 19 C 8.297912 10.464663 6.488041 1.157927 9.188213 20 C 5.691387 7.916714 2.466481 5.385890 6.925662 21 C 6.608816 8.853367 3.731774 4.830893 7.807539 22 C 7.330369 9.584610 4.877063 3.508253 8.427988 23 C 7.241048 9.463406 5.082470 2.596093 8.246246 24 C 6.413568 8.592164 4.250741 3.508556 7.413814 25 C 5.582811 7.776295 2.869324 4.832105 6.708878 26 C 3.968117 4.256289 4.434189 11.372057 4.565794 27 C 4.310901 4.309623 5.216637 11.585024 4.639628 28 C 5.374838 4.839117 6.565104 12.913727 5.453295 29 C 6.067268 5.297956 7.223638 13.977464 6.132273 30 C 5.829171 5.250745 6.683876 13.809325 6.075892 31 C 4.846888 4.747713 5.348162 12.568931 5.340564 32 H 2.099626 2.152036 6.400893 9.769696 1.080737 33 H 3.229959 2.150793 6.133789 12.302977 3.150013 34 H 3.214694 4.975863 1.978535 8.181320 4.337521 35 H 5.108551 6.101406 3.321215 10.943635 6.142866 36 H 6.974037 8.972896 3.350899 7.706299 8.280158 37 H 6.979138 9.173047 4.068954 5.637105 8.202503 38 H 8.164584 10.402111 5.836389 3.487595 9.234500 39 H 6.665154 8.738509 4.893299 3.488201 7.544588 40 H 5.159729 7.246101 2.520741 5.647900 6.256267 41 H 4.110466 4.391613 4.985141 10.808853 4.448994 42 H 7.003777 6.004666 8.298732 14.987753 6.940113 43 H 6.625951 5.928633 7.431460 14.701746 6.849234 44 H 3.264235 3.971111 4.035024 10.905852 4.128825 45 H 2.521485 4.196608 2.733595 9.136750 3.756162 46 H 5.583321 6.871469 2.968450 9.613141 6.584642 47 H 6.623796 7.853583 3.464610 10.531485 7.699781 48 H 6.029636 6.830786 4.169482 11.308911 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339663 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827240 3.914049 2.551042 1.534591 0.000000 16 C 5.435061 2.956863 2.518799 1.506664 2.483359 17 C 7.216309 4.762592 4.810643 3.914175 4.677910 18 C 6.680891 4.355689 4.268616 3.669748 4.344315 19 C 10.414614 8.933218 8.936894 8.922545 9.254963 20 C 7.408161 5.334068 5.287152 4.936562 5.475506 21 C 8.397265 6.366989 6.524175 6.143349 6.765285 22 C 9.284160 7.446863 7.594037 7.342825 7.879636 23 C 9.285308 7.636638 7.628375 7.536965 7.918448 24 C 8.402657 6.804450 6.607817 6.600000 6.859503 25 C 7.418223 5.607325 5.350836 5.237089 5.548850 26 C 3.205116 2.506567 1.523982 2.531170 3.006491 27 C 3.592853 3.568772 2.536965 3.623759 3.675421 28 C 4.221179 4.698788 3.806975 4.768891 4.683816 29 C 4.521313 5.054415 4.348111 5.121330 5.137439 30 C 4.214178 4.367913 3.843129 4.414492 4.679885 31 C 3.558524 3.090517 2.553830 3.112256 3.643527 32 H 3.132467 4.460881 5.181551 6.618730 7.568322 33 H 1.081515 2.856865 3.537726 4.810496 5.840016 34 H 4.348814 2.645258 1.931025 2.509671 3.071941 35 H 4.876917 2.762400 2.165313 1.092981 2.159902 36 H 8.138824 5.719166 5.868603 4.950109 5.679080 37 H 8.632634 6.514198 6.807164 6.304166 7.042552 38 H 10.123046 8.306545 8.554128 8.274257 8.860716 39 H 8.657602 7.268962 6.957006 7.080266 7.202191 40 H 6.864911 5.126898 4.638942 4.612779 4.771700 41 H 3.906254 3.820707 2.739666 3.875077 3.819062 42 H 5.344954 6.099434 5.431047 6.173120 6.106522 43 H 4.867304 5.044426 4.688195 5.085136 5.397078 44 H 2.736068 1.091209 2.188960 2.810567 4.234382 45 H 3.312031 1.091441 2.178590 2.765463 4.188990 46 H 6.001369 4.198218 2.769873 2.164876 1.091994 47 H 6.785703 4.710403 3.502152 2.169644 1.092016 48 H 5.788078 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939358 3.765106 2.455004 2.421152 25 C 4.155710 3.758873 2.487237 3.722142 1.400446 26 C 3.861022 6.236335 5.758810 10.319610 6.777507 27 C 4.886750 7.252605 6.585456 10.596475 7.417818 28 C 6.136800 8.537814 7.935504 11.943765 8.799176 29 C 6.574816 8.974341 8.560634 12.967985 9.573813 30 C 5.854492 8.179344 7.946962 12.750319 9.092490 31 C 4.506587 6.813979 6.585662 11.490545 7.752105 32 H 6.802735 8.040509 7.144862 9.018440 7.253413 33 H 5.688134 7.593731 7.199275 11.311347 8.078070 34 H 2.489415 4.245084 3.229228 7.127253 3.829899 35 H 2.120821 4.259100 4.328714 9.803628 5.703617 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818104 2.734908 2.724662 4.588571 2.160815 38 H 6.861872 5.068433 4.649419 2.673550 3.405616 39 H 6.185302 5.879608 4.636445 2.673580 3.405810 40 H 3.776285 4.027390 2.685768 4.597589 2.150692 41 H 4.924948 7.180559 6.337317 9.863992 6.984302 42 H 7.639954 10.041085 9.638747 13.993074 10.647230 43 H 6.488291 8.720018 8.631024 13.624680 9.850624 44 H 3.343001 5.069770 4.941471 9.816811 6.063076 45 H 2.571649 3.923360 3.505800 8.053014 4.429462 46 H 2.756882 4.791186 4.174128 8.553959 5.068649 47 H 2.695084 4.494720 4.395866 9.426985 5.581262 48 H 3.437676 5.711739 5.399185 10.229361 6.521021 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038247 9.086646 9.048538 7.955413 6.740455 27 C 8.739137 9.657205 9.422707 8.216053 7.123673 28 C 10.121045 11.043095 10.790938 9.565943 8.494036 29 C 10.854816 11.875940 11.752519 10.585830 9.433790 30 C 10.305440 11.423947 11.461820 10.391282 9.153604 31 C 8.942477 10.082132 10.175668 9.154085 7.887112 32 H 8.053402 8.508874 8.218334 7.430756 6.913893 33 H 9.089884 10.064479 10.129222 9.234693 8.168118 34 H 5.155120 6.041658 5.872942 4.756761 3.573868 35 H 6.798187 8.069734 8.394604 7.545761 6.169697 36 H 2.924859 4.245395 5.261179 5.279975 4.283655 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326868 9.130272 8.762102 7.500370 6.509243 42 H 11.934118 12.945644 12.796106 11.610046 10.478232 43 H 11.013398 12.183959 12.307537 11.286132 10.016438 44 H 7.009647 8.170410 8.489799 7.732928 6.498086 45 H 5.364762 6.456091 6.741620 6.029175 4.846689 46 H 6.425444 7.411121 7.280425 6.125352 4.893949 47 H 6.780619 7.934288 8.075988 7.110814 5.798552 48 H 7.825707 8.926558 8.915981 7.805414 6.523579 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533515 5.463566 6.245197 7.015557 7.070526 33 H 3.044788 3.538993 3.907020 3.884079 3.429565 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969730 5.021712 4.065969 36 H 7.287391 8.326594 9.605358 10.008506 9.167035 37 H 8.326572 9.166255 10.530218 11.147896 10.474802 38 H 10.060571 10.676142 12.062264 12.863712 12.365107 39 H 8.192037 8.270451 9.572215 10.686531 10.632264 40 H 5.930985 6.198398 7.549232 8.540928 8.353824 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746464 3.990454 4.917538 4.969177 4.034982 45 H 3.457247 4.471191 5.688343 6.113774 5.417533 46 H 3.347471 3.694247 4.800366 5.516667 5.290030 47 H 4.007625 4.731023 5.656756 5.990226 5.435539 48 H 2.667860 3.178202 3.938771 4.281106 3.911046 31 32 33 34 35 31 C 0.000000 32 H 6.376474 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966274 4.925162 0.000000 35 H 2.796649 7.125229 4.720386 3.515222 0.000000 36 H 7.805765 8.861681 8.518194 5.285768 5.201914 37 H 9.093277 8.518381 9.254966 5.684143 6.805432 38 H 11.009686 9.277396 10.904769 7.065695 8.938829 39 H 9.467727 7.466134 9.520597 5.037329 8.088529 40 H 7.143617 6.519830 7.581210 2.783124 5.628334 41 H 3.371841 5.124940 4.127948 3.185736 4.516324 42 H 3.388286 7.773974 4.646093 6.937073 6.028474 43 H 2.134547 7.863800 3.942481 6.556776 4.534104 44 H 2.799659 5.165072 2.694391 3.631109 2.580064 45 H 4.099119 4.604424 3.798661 2.526052 3.094565 46 H 4.288514 7.319735 6.177144 2.624161 3.062930 47 H 4.442090 8.545830 6.759368 3.894082 2.514814 48 H 3.111741 7.776605 5.647106 3.725572 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304722 0.000000 38 H 4.709149 2.464196 0.000000 39 H 6.294387 4.960129 4.302276 0.000000 40 H 4.753665 4.298181 4.959722 2.479204 0.000000 41 H 8.257333 8.866664 10.172192 7.450043 5.536442 42 H 11.070716 12.230981 13.937757 11.671743 9.566045 43 H 9.655818 11.097053 13.091900 11.581371 9.260965 44 H 5.955815 7.009111 8.973009 8.261340 6.070402 45 H 4.829104 5.474573 7.277537 6.600941 4.538250 46 H 5.804372 6.861061 8.438334 6.353496 4.009330 47 H 5.388478 6.968903 8.867577 7.527592 5.133092 48 H 6.710687 8.105476 9.918264 8.070937 5.680755 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966486 4.506676 0.000000 45 H 4.552401 7.169194 6.066690 1.778073 0.000000 46 H 3.522734 6.479680 6.126825 4.755439 4.377615 47 H 4.896005 6.910716 6.020190 4.915419 4.848547 48 H 3.518282 5.183661 4.622086 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722500 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934289509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000004 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 1 cycles NFock= 1 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 -0.000000005 -0.000002947 -0.000001243 2 9 -0.000000983 -0.000001318 -0.000000242 3 9 0.000001008 0.000002881 0.000000900 4 8 0.000000444 0.000000844 0.000000198 5 7 -0.000002024 0.000000528 0.000001088 6 7 -0.000002217 0.000001440 0.000000910 7 7 -0.000002621 0.000002224 0.000001859 8 7 0.000000596 -0.000000935 -0.000000431 9 7 0.000001335 0.000001342 0.000000184 10 6 -0.000002664 0.000002275 0.000001604 11 6 -0.000002582 0.000001137 0.000001305 12 6 -0.000001303 -0.000000171 0.000000291 13 6 -0.000000100 -0.000000002 0.000000067 14 6 0.000000533 -0.000001115 -0.000000631 15 6 0.000001842 -0.000000861 -0.000000883 16 6 0.000000461 -0.000001570 -0.000000710 17 6 0.000000231 -0.000002666 -0.000001154 18 6 0.000000484 -0.000001491 -0.000000838 19 6 0.000001123 0.000000709 -0.000000007 20 6 0.000000592 -0.000000931 -0.000000593 21 6 0.000000217 -0.000001394 -0.000000676 22 6 0.000000397 -0.000000811 -0.000000442 23 6 0.000000968 0.000000204 -0.000000207 24 6 0.000001355 0.000000687 -0.000000113 25 6 0.000001157 0.000000092 -0.000000260 26 6 -0.000000076 0.000000387 0.000000197 27 6 0.000000532 0.000001419 0.000000431 28 6 0.000000547 0.000001867 0.000000570 29 6 0.000000058 0.000001220 0.000000505 30 6 -0.000000394 0.000000126 0.000000183 31 6 -0.000000505 -0.000000223 -0.000000046 32 1 -0.000002825 0.000002936 0.000001991 33 1 -0.000002679 0.000000886 0.000000962 34 1 0.000000484 0.000000541 0.000000102 35 1 0.000000114 -0.000001732 -0.000000764 36 1 0.000000019 -0.000003299 -0.000001367 37 1 -0.000000269 -0.000002250 -0.000000857 38 1 0.000000063 -0.000001253 -0.000000536 39 1 0.000001819 0.000001551 0.000000139 40 1 0.000001512 0.000000531 -0.000000187 41 1 0.000000865 0.000002005 0.000000595 42 1 0.000000129 0.000001515 0.000000600 43 1 -0.000000791 -0.000000454 0.000000055 44 1 -0.000001877 -0.000000899 0.000000143 45 1 -0.000001487 -0.000000588 0.000000154 46 1 0.000002276 -0.000000206 -0.000000717 47 1 0.000002286 -0.000001628 -0.000001317 48 1 0.000001952 -0.000000603 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 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 0.000000480 RMS 0.000000104 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.55D-11 DEPred=-2.25D-12 R=-6.89D+00 Trust test=-6.89D+00 RLast= 5.98D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.39620283D-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: 0.40871 0.59129 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 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -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 0.000007 0.000004 NO Predicted change in Energy=-1.316411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963077 7.947414 6.664895 2 9 0 -2.011506 10.803153 2.889748 3 9 0 2.350419 9.529475 -0.057397 4 8 0 1.107014 8.410663 4.442204 5 7 0 1.134183 11.170669 5.057521 6 7 0 2.182720 10.901378 5.860937 7 7 0 2.701780 12.555554 4.412738 8 7 0 -0.483070 7.355950 6.490661 9 7 0 3.712720 4.225083 12.039381 10 6 0 3.095506 11.755976 5.439348 11 6 0 1.462250 12.152951 4.199084 12 6 0 -0.086746 10.392930 5.137927 13 6 0 -0.045000 9.172803 4.182693 14 6 0 -1.330256 8.307953 4.366106 15 6 0 -1.303596 7.079380 3.446940 16 6 0 -1.463262 7.860822 5.798733 17 6 0 -2.194721 7.255890 8.035797 18 6 0 -0.876010 7.013130 7.769655 19 6 0 2.938105 4.698356 11.320509 20 6 0 0.107472 6.424449 8.696810 21 6 0 -0.142992 6.372040 10.074291 22 6 0 0.779611 5.803867 10.938403 23 6 0 1.975782 5.285811 10.427675 24 6 0 2.242416 5.340268 9.055335 25 6 0 1.310179 5.907530 8.199276 26 6 0 0.061072 9.664472 2.744106 27 6 0 1.175281 9.353175 1.965809 28 6 0 1.265829 9.842506 0.671812 29 6 0 0.286634 10.641040 0.103432 30 6 0 -0.829851 10.957641 0.870896 31 6 0 -0.920232 10.467517 2.162858 32 1 0 4.075927 11.808735 5.890994 33 1 0 0.774610 12.537106 3.457969 34 1 0 0.973769 7.975247 5.303776 35 1 0 -2.195509 8.928250 4.118764 36 1 0 -2.751239 7.051362 8.938345 37 1 0 -1.057089 6.792595 10.479334 38 1 0 0.584409 5.766427 12.004039 39 1 0 3.171412 4.937514 8.667888 40 1 0 1.505817 5.947202 7.134011 41 1 0 1.965593 8.736359 2.373603 42 1 0 0.399999 11.002676 -0.911403 43 1 0 -1.629124 11.578462 0.483702 44 1 0 -0.935006 11.038167 4.903702 45 1 0 -0.171309 10.052897 6.171596 46 1 0 -0.415668 6.478940 3.655522 47 1 0 -2.191464 6.465199 3.611168 48 1 0 -1.283139 7.386025 2.398770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828299 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660536 4.226026 4.800438 0.000000 5 N 5.455324 3.837924 5.507734 2.827894 0.000000 6 N 5.987611 5.140929 6.077575 3.061635 1.348120 7 N 7.641844 5.254091 5.409502 4.441202 2.188838 8 N 2.555509 5.214010 7.458547 2.799457 4.384231 9 N 9.343828 12.639366 13.278723 9.056815 10.180196 10 C 7.260409 5.787046 5.977178 4.017402 2.082106 11 C 6.584094 3.950101 5.078297 3.766965 1.345147 12 C 4.072525 2.987857 5.803164 2.416294 1.449831 13 C 4.022198 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723251 3.831199 5.624515 2.928123 5.027463 16 C 1.734123 4.173737 7.184902 2.957839 4.272143 17 C 1.716959 6.252876 9.556530 5.014864 5.939463 18 C 2.539534 6.282286 8.832020 4.117938 5.355528 19 C 8.188716 11.525837 12.375048 8.027776 9.185313 20 C 3.984517 7.575295 9.555529 4.800605 6.068374 21 C 4.696665 8.645447 10.901265 6.118734 7.058753 22 C 6.071687 9.877451 11.715596 7.007366 7.969508 23 C 6.755366 10.156765 11.317498 6.807740 8.011142 24 C 6.293535 9.271108 10.030105 5.656629 7.155717 25 C 4.977567 7.949327 9.075970 4.519131 6.132066 26 C 5.240835 2.369259 3.620463 2.355752 2.961770 27 C 6.417443 3.621010 2.346358 2.650569 3.586594 28 C 7.575755 4.072224 1.343901 4.036242 4.584298 29 C 7.801862 3.615423 2.349607 4.946973 5.053894 30 C 6.868955 2.344342 3.607701 4.795079 4.629324 31 C 5.549097 1.353477 4.062834 3.679102 3.618579 32 H 8.065749 6.861159 6.599678 4.739233 3.123406 33 H 6.732009 3.330451 4.887414 4.255201 2.134246 34 H 4.165594 4.768275 5.749170 0.974499 3.208908 35 H 2.834428 2.249356 6.202198 3.358447 4.122687 36 H 2.452827 7.156023 10.634441 6.078577 6.864837 37 H 4.417730 8.636973 11.407204 6.614259 7.305153 38 H 6.771102 10.732087 12.757646 8.027854 8.818287 39 H 7.120634 9.729093 9.893974 5.846444 7.485804 40 H 4.918530 7.346128 8.078513 3.670628 5.633341 41 H 6.582508 4.511691 2.585902 2.263259 3.717596 42 H 8.834319 4.505986 2.589167 5.989950 6.016252 43 H 7.291851 2.556634 4.508647 5.761175 5.359289 44 H 4.094829 2.295668 6.138621 3.359554 2.079124 45 H 3.531342 3.836631 6.740432 2.705889 2.048142 46 H 4.207378 4.672465 5.544616 2.582437 5.136142 47 H 3.481034 4.401213 6.593698 3.918598 5.940817 48 H 4.619218 3.528221 4.881586 3.307315 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480296 6.441810 0.000000 9 N 9.224261 11.339508 7.628583 0.000000 10 C 1.319565 1.359512 5.768162 10.032734 0.000000 11 C 2.201651 1.320671 5.660991 11.374796 2.088868 12 C 2.435517 3.602599 3.348165 10.005416 3.474979 13 C 3.281344 4.363568 2.969777 10.016384 4.256142 14 C 4.615341 5.856757 2.477451 10.048910 5.712099 15 C 5.708718 6.853050 3.164489 10.350869 6.722525 16 C 4.747846 6.427213 1.301705 8.885667 6.006975 17 C 6.097671 8.073953 2.308075 7.753215 7.414771 18 C 5.302595 7.401888 1.381215 6.860045 6.610436 19 C 8.297892 10.464641 6.488041 1.157927 9.188189 20 C 5.691373 7.916701 2.466481 5.385889 6.925647 21 C 6.608796 8.853347 3.731774 4.830892 7.807517 22 C 7.330348 9.584587 4.877062 3.508253 8.427964 23 C 7.241030 9.463387 5.082470 2.596093 8.246224 24 C 6.413555 8.592152 4.250741 3.508555 7.413800 25 C 5.582802 7.776288 2.869325 4.832105 6.708868 26 C 3.968118 4.256292 4.434189 11.372054 4.565797 27 C 4.310903 4.309628 5.216638 11.585024 4.639632 28 C 5.374841 4.839123 6.565105 12.913727 5.453300 29 C 6.067271 5.297963 7.223638 13.977462 6.132278 30 C 5.829174 5.250752 6.683876 13.809322 6.075897 31 C 4.846889 4.747719 5.348162 12.568928 5.340568 32 H 2.099626 2.152036 6.400886 9.769665 1.080737 33 H 3.229959 2.150793 6.133787 12.302961 3.150014 34 H 3.214690 4.975860 1.978536 8.181318 4.337517 35 H 5.108551 6.101409 3.321215 10.943634 6.142867 36 H 6.974025 8.972885 3.350899 7.706299 8.280145 37 H 6.979116 9.173025 4.068953 5.637104 8.202479 38 H 8.164559 10.402084 5.836389 3.487595 9.234472 39 H 6.665145 8.738500 4.893300 3.488201 7.544577 40 H 5.159727 7.246101 2.520742 5.647900 6.256265 41 H 4.110468 4.391617 4.985141 10.808854 4.448997 42 H 7.003780 6.004673 8.298733 14.987751 6.940119 43 H 6.625953 5.928639 7.431460 14.701741 6.849238 44 H 3.264235 3.971111 4.035022 10.905842 4.128825 45 H 2.521484 4.196607 2.733591 9.136739 3.756161 46 H 5.583317 6.871470 2.968450 9.613145 6.584640 47 H 6.623793 7.853584 3.464611 10.531491 7.699780 48 H 6.029634 6.830789 4.169482 11.308914 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525568 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827243 3.914049 2.551042 1.534591 0.000000 16 C 5.435060 2.956862 2.518798 1.506664 2.483360 17 C 7.216302 4.762586 4.810641 3.914175 4.677913 18 C 6.680884 4.355684 4.268614 3.669748 4.344317 19 C 10.414597 8.933208 8.936890 8.922545 9.254966 20 C 7.408151 5.334061 5.287150 4.936562 5.475508 21 C 8.397249 6.366978 6.524170 6.143348 6.765287 22 C 9.284142 7.446851 7.594033 7.342824 7.879639 23 C 9.285293 7.636630 7.628372 7.536965 7.918451 24 C 8.402648 6.804446 6.607817 6.600001 6.859506 25 C 7.418217 5.607323 5.350837 5.237090 5.548852 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592856 3.568772 2.536965 3.623759 3.675421 28 C 4.221183 4.698788 3.806975 4.768891 4.683817 29 C 4.521318 5.054415 4.348111 5.121330 5.137441 30 C 4.214182 4.367912 3.843129 4.414493 4.679887 31 C 3.558529 3.090517 2.553830 3.112256 3.643530 32 H 3.132467 4.460881 5.181551 6.618728 7.568320 33 H 1.081515 2.856865 3.537728 4.810499 5.840020 34 H 4.348812 2.645257 1.931025 2.509671 3.071939 35 H 4.876920 2.762401 2.165313 1.092981 2.159902 36 H 8.138814 5.719159 5.868600 4.950109 5.679084 37 H 8.632614 6.514185 6.807158 6.304164 7.042555 38 H 10.123024 8.306532 8.554122 8.274256 8.860720 39 H 8.657596 7.268960 6.957007 7.080268 7.202193 40 H 6.864912 5.126901 4.638946 4.612782 4.771701 41 H 3.906257 3.820708 2.739666 3.875076 3.819061 42 H 5.344959 6.099434 5.431047 6.173120 6.106524 43 H 4.867309 5.044425 4.688195 5.085136 5.397081 44 H 2.736068 1.091209 2.188960 2.810569 4.234384 45 H 3.312031 1.091441 2.178590 2.765462 4.188989 46 H 6.001370 4.198217 2.769873 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715928 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402289 3.774170 2.455046 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539919 4.939358 3.765106 2.455004 2.421152 25 C 4.155710 3.758873 2.487237 3.722141 1.400446 26 C 3.861022 6.236334 5.758809 10.319608 6.777506 27 C 4.886750 7.252604 6.585456 10.596475 7.417818 28 C 6.136801 8.537813 7.935504 11.943765 8.799176 29 C 6.574816 8.974340 8.560634 12.967983 9.573813 30 C 5.854492 8.179342 7.946961 12.750316 9.092488 31 C 4.506587 6.813977 6.585660 11.490542 7.752103 32 H 6.802730 8.040497 7.144850 9.018412 7.253397 33 H 5.688134 7.593725 7.199270 11.311332 8.078062 34 H 2.489416 4.245084 3.229228 7.127251 3.829899 35 H 2.120821 4.259100 4.328714 9.803627 5.703617 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818102 2.734908 2.724662 4.588571 2.160815 38 H 6.861871 5.068433 4.649419 2.673550 3.405616 39 H 6.185303 5.879608 4.636445 2.673580 3.405810 40 H 3.776286 4.027390 2.685768 4.597589 2.150692 41 H 4.924948 7.180559 6.337318 9.863993 6.984303 42 H 7.639955 10.041083 9.638747 13.993073 10.647229 43 H 6.488290 8.720015 8.631023 13.624676 9.850622 44 H 3.343001 5.069765 4.941467 9.816801 6.063070 45 H 2.571646 3.923352 3.505793 8.053003 4.429454 46 H 2.756882 4.791188 4.174130 8.553963 5.068652 47 H 2.695085 4.494724 4.395869 9.426990 5.581266 48 H 3.437677 5.711741 5.399186 10.229364 6.521023 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038243 9.086642 9.048536 7.955414 6.740457 27 C 8.739135 9.657203 9.422707 8.216056 7.123677 28 C 10.121043 11.043093 10.790938 9.565946 8.494040 29 C 10.854813 11.875936 11.752518 10.585832 9.433793 30 C 10.305435 11.423942 11.461817 10.391283 9.153606 31 C 8.942472 10.082127 10.175665 9.154085 7.887113 32 H 8.053378 8.508846 8.218309 7.430739 6.913880 33 H 9.089870 10.064463 10.129209 9.234686 8.168114 34 H 5.155118 6.041656 5.872941 4.756762 3.573870 35 H 6.798186 8.069732 8.394604 7.545762 6.169698 36 H 2.924860 4.245395 5.261179 5.279974 4.283654 37 H 1.084666 2.135836 3.386941 3.876050 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326867 9.130271 8.762103 7.500374 6.509247 42 H 11.934114 12.945641 12.796105 11.610049 10.478235 43 H 11.013392 12.183953 12.307534 11.286132 10.016439 44 H 7.009637 8.170399 8.489791 7.732925 6.498084 45 H 5.364749 6.456079 6.741611 6.029170 4.846685 46 H 6.425447 7.411124 7.280428 6.125354 4.893951 47 H 6.780625 7.934294 8.075993 7.110818 5.798555 48 H 7.825709 8.926561 8.915984 7.805416 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533518 5.463570 6.245203 7.015563 7.070531 33 H 3.044792 3.538996 3.907024 3.884084 3.429571 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742967 4.022188 4.969729 5.021711 4.065968 36 H 7.287389 8.326593 9.605357 10.008504 9.167033 37 H 8.326566 9.166250 10.530213 11.147890 10.474795 38 H 10.060566 10.676139 12.062260 12.863707 12.365100 39 H 8.192040 8.270456 9.572221 10.686536 10.632268 40 H 5.930991 6.198404 7.549239 8.540935 8.353829 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990454 4.917537 4.969175 4.034980 45 H 3.457247 4.471191 5.688343 6.113774 5.417533 46 H 3.347473 3.694249 4.800368 5.516670 5.290033 47 H 4.007626 4.731023 5.656756 5.990228 5.435542 48 H 2.667861 3.178201 3.938772 4.281109 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376478 0.000000 33 H 2.972036 4.165192 0.000000 34 H 4.434412 4.966270 4.925161 0.000000 35 H 2.796649 7.125229 4.720391 3.515222 0.000000 36 H 7.805762 8.861667 8.518187 5.285768 5.201913 37 H 9.093269 8.518355 9.254949 5.684140 6.805429 38 H 11.009679 9.277364 10.904750 7.065692 8.938827 39 H 9.467729 7.466120 9.520593 5.037331 8.088531 40 H 7.143622 6.519825 7.581212 2.783129 5.628337 41 H 3.371841 5.124943 4.127950 3.185736 4.516323 42 H 3.388286 7.773981 4.646097 6.937073 6.028473 43 H 2.134547 7.863806 3.942487 6.556776 4.534103 44 H 2.799658 5.165072 2.694391 3.631109 2.580066 45 H 4.099119 4.604423 3.798660 2.526052 3.094565 46 H 4.288517 7.319731 6.177148 2.624159 3.062930 47 H 4.442092 8.545828 6.759372 3.894081 2.514814 48 H 3.111744 7.776605 5.647111 3.725570 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304724 0.000000 38 H 4.709149 2.464196 0.000000 39 H 6.294386 4.960129 4.302276 0.000000 40 H 4.753664 4.298181 4.959722 2.479204 0.000000 41 H 8.257333 8.866661 10.172190 7.450049 5.536449 42 H 11.070714 12.230975 13.937752 11.671748 9.566051 43 H 9.655815 11.097045 13.091892 11.581374 9.260969 44 H 5.955809 7.009098 8.972995 8.261339 6.070405 45 H 4.829095 5.474558 7.277522 6.600939 4.538251 46 H 5.804375 6.861064 8.438338 6.353498 4.009331 47 H 5.388483 6.968909 8.867584 7.527594 5.133092 48 H 6.710690 8.105477 9.918267 8.070939 5.680756 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966484 4.506675 0.000000 45 H 4.552402 7.169194 6.066688 1.778073 0.000000 46 H 3.522734 6.479684 6.126829 4.755439 4.377613 47 H 4.896004 6.910718 6.020193 4.915421 4.848545 48 H 3.518280 5.183663 4.622090 4.442299 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722501 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937159241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000008 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000044 -0.000002959 -0.000001243 2 9 -0.000000994 -0.000001319 -0.000000263 3 9 0.000001034 0.000002902 0.000000939 4 8 0.000000432 0.000000873 0.000000226 5 7 -0.000001945 0.000000578 0.000001093 6 7 -0.000002181 0.000001504 0.000001009 7 7 -0.000002673 0.000002134 0.000001774 8 7 0.000000558 -0.000000930 -0.000000431 9 7 0.000001192 0.000001171 0.000000068 10 6 -0.000002699 0.000002335 0.000001648 11 6 -0.000002644 0.000001106 0.000001190 12 6 -0.000001307 -0.000000209 0.000000305 13 6 -0.000000083 0.000000002 0.000000038 14 6 0.000000543 -0.000001151 -0.000000640 15 6 0.000001882 -0.000000877 -0.000000876 16 6 0.000000466 -0.000001504 -0.000000740 17 6 0.000000232 -0.000002661 -0.000001124 18 6 0.000000506 -0.000001490 -0.000000804 19 6 0.000001493 0.000000658 0.000000330 20 6 0.000000625 -0.000000907 -0.000000562 21 6 0.000000184 -0.000001467 -0.000000786 22 6 0.000000162 -0.000000858 -0.000000422 23 6 0.000000831 0.000000254 -0.000000321 24 6 0.000001417 0.000000788 -0.000000303 25 6 0.000001128 0.000000291 -0.000000210 26 6 -0.000000054 0.000000404 0.000000249 27 6 0.000000590 0.000001483 0.000000437 28 6 0.000000522 0.000001867 0.000000567 29 6 0.000000052 0.000001166 0.000000492 30 6 -0.000000426 0.000000058 0.000000131 31 6 -0.000000530 -0.000000215 -0.000000027 32 1 -0.000002823 0.000002948 0.000001994 33 1 -0.000002651 0.000000841 0.000000980 34 1 0.000000498 0.000000553 0.000000124 35 1 0.000000099 -0.000001727 -0.000000761 36 1 0.000000016 -0.000003302 -0.000001388 37 1 -0.000000272 -0.000002314 -0.000000855 38 1 0.000000046 -0.000001348 -0.000000514 39 1 0.000001867 0.000001575 0.000000161 40 1 0.000001548 0.000000595 -0.000000172 41 1 0.000000877 0.000002037 0.000000608 42 1 0.000000120 0.000001493 0.000000591 43 1 -0.000000804 -0.000000481 0.000000037 44 1 -0.000001881 -0.000000904 0.000000116 45 1 -0.000001473 -0.000000562 0.000000169 46 1 0.000002253 -0.000000192 -0.000000717 47 1 0.000002270 -0.000001634 -0.000001308 48 1 0.000001952 -0.000000605 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 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 0.000000420 RMS 0.000000097 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= -4.09D-12 DEPred=-1.32D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.88814612D-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: 0.57909 0.42091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 -0.00000 -0.00000 -0.00000 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 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2.61681 -0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86864 -0.00000 0.00000 -0.00000 0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90237 0.00000 -0.00000 0.00000 -0.00000 1.90237 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91956 0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 -0.00000 0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 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 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 -0.00000 -0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 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2.06797 A73 2.07377 0.00000 -0.00000 0.00000 0.00000 2.07377 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 A76 2.09759 -0.00000 0.00000 -0.00000 0.00000 2.09759 A77 2.12323 -0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 -0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 -0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D2 3.12094 -0.00000 -0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23693 0.00000 0.00000 -0.00000 0.00000 1.23693 D6 -0.88288 -0.00000 0.00000 -0.00000 0.00000 -0.88288 D7 -2.98106 0.00000 0.00000 -0.00000 0.00000 -2.98106 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 -0.00000 -0.00000 0.00000 0.00000 3.08472 D10 -0.00745 0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07920 0.00000 0.00000 -0.00000 0.00000 -3.07920 D13 0.07110 -0.00000 0.00000 -0.00000 -0.00000 0.07110 D14 -1.57202 -0.00000 -0.00000 -0.00000 -0.00000 -1.57203 D15 2.57298 0.00000 -0.00000 0.00000 -0.00000 2.57297 D16 0.52033 -0.00000 -0.00000 -0.00000 -0.00000 0.52033 D17 1.49284 -0.00000 -0.00000 0.00000 -0.00000 1.49284 D18 -0.64535 -0.00000 -0.00000 0.00000 -0.00000 -0.64535 D19 -2.69799 -0.00000 -0.00000 0.00000 -0.00000 -2.69799 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 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 -0.00000 -0.00000 -0.00000 -0.00000 -3.13578 D24 0.00506 -0.00000 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-0.00000 -0.00000 -0.03082 D79 -0.01134 -0.00000 -0.00000 -0.00000 -0.00000 -0.01134 D80 3.11192 0.00000 0.00000 0.00000 0.00000 3.11192 D81 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D82 0.00121 0.00000 0.00000 0.00000 0.00000 0.00122 D83 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D84 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 -0.00000 -0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 -0.00000 0.00000 -0.00000 0.01585 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D92 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D94 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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=-1.025170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963078 7.947413 6.664897 2 9 0 -2.011505 10.803154 2.889746 3 9 0 2.350420 9.529469 -0.057396 4 8 0 1.107014 8.410666 4.442207 5 7 0 1.134183 11.170674 5.057518 6 7 0 2.182721 10.901385 5.860935 7 7 0 2.701780 12.555557 4.412732 8 7 0 -0.483069 7.355954 6.490664 9 7 0 3.712717 4.225072 12.039379 10 6 0 3.095506 11.755982 5.439344 11 6 0 1.462250 12.152954 4.199079 12 6 0 -0.086746 10.392935 5.137926 13 6 0 -0.045000 9.172806 4.182694 14 6 0 -1.330256 8.307957 4.366109 15 6 0 -1.303598 7.079383 3.446943 16 6 0 -1.463261 7.860825 5.798736 17 6 0 -2.194721 7.255889 8.035798 18 6 0 -0.876010 7.013131 7.769657 19 6 0 2.938103 4.698348 11.320508 20 6 0 0.107473 6.424450 8.696812 21 6 0 -0.142995 6.372033 10.074291 22 6 0 0.779608 5.803857 10.938403 23 6 0 1.975781 5.285807 10.427674 24 6 0 2.242419 5.340272 9.055336 25 6 0 1.310182 5.907536 8.199278 26 6 0 0.061073 9.664472 2.744107 27 6 0 1.175282 9.353173 1.965811 28 6 0 1.265830 9.842501 0.671812 29 6 0 0.286635 10.641034 0.103430 30 6 0 -0.829851 10.957637 0.870893 31 6 0 -0.920232 10.467516 2.162857 32 1 0 4.075927 11.808742 5.890990 33 1 0 0.774610 12.537106 3.457963 34 1 0 0.973769 7.975252 5.303780 35 1 0 -2.195508 8.928254 4.118768 36 1 0 -2.751240 7.051358 8.938346 37 1 0 -1.057094 6.792582 10.479334 38 1 0 0.584404 5.766410 12.004038 39 1 0 3.171416 4.937522 8.667888 40 1 0 1.505822 5.947214 7.134013 41 1 0 1.965594 8.736358 2.373606 42 1 0 0.400000 11.002668 -0.911405 43 1 0 -1.629124 11.578456 0.483698 44 1 0 -0.935006 11.038171 4.903699 45 1 0 -0.171308 10.052903 6.171595 46 1 0 -0.415670 6.478943 3.655525 47 1 0 -2.191466 6.465203 3.611172 48 1 0 -1.283141 7.386027 2.398773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828303 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660537 4.226026 4.800437 0.000000 5 N 5.455329 3.837924 5.507734 2.827895 0.000000 6 N 5.987616 5.140929 6.077575 3.061636 1.348119 7 N 7.641849 5.254091 5.409502 4.441202 2.188839 8 N 2.555509 5.214011 7.458546 2.799457 4.384232 9 N 9.343828 12.639370 13.278721 9.056816 10.180207 10 C 7.260414 5.787046 5.977178 4.017402 2.082106 11 C 6.584099 3.950100 5.078296 3.766964 1.345147 12 C 4.072530 2.987858 5.803164 2.416294 1.449831 13 C 4.022200 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882760 2.440620 3.840137 15 C 3.723248 3.831197 5.624514 2.928125 5.027463 16 C 1.734123 4.173738 7.184901 2.957839 4.272144 17 C 1.716959 6.252880 9.556530 5.014864 5.939469 18 C 2.539534 6.282289 8.832019 4.117938 5.355533 19 C 8.188716 11.525841 12.375047 8.027778 9.185323 20 C 3.984517 7.575297 9.555528 4.800605 6.068380 21 C 4.696665 8.645453 10.901266 6.118736 7.058764 22 C 6.071687 9.877457 11.715597 7.007368 7.969520 23 C 6.755366 10.156768 11.317496 6.807740 8.011150 24 C 6.293535 9.271108 10.030100 5.656627 7.155719 25 C 4.977567 7.949327 9.075965 4.519128 6.132067 26 C 5.240837 2.369259 3.620463 2.355752 2.961770 27 C 6.417444 3.621010 2.346358 2.650569 3.586593 28 C 7.575756 4.072224 1.343901 4.036242 4.584298 29 C 7.801863 3.615423 2.349607 4.946973 5.053894 30 C 6.868957 2.344342 3.607701 4.795079 4.629324 31 C 5.549099 1.353477 4.062834 3.679102 3.618579 32 H 8.065753 6.861159 6.599678 4.739234 3.123406 33 H 6.732013 3.330450 4.887413 4.255201 2.134246 34 H 4.165594 4.768275 5.749170 0.974499 3.208909 35 H 2.834428 2.249356 6.202198 3.358447 4.122686 36 H 2.452827 7.156028 10.634441 6.078578 6.864844 37 H 4.417731 8.636981 11.407207 6.614263 7.305167 38 H 6.771102 10.732094 12.757649 8.027858 8.818302 39 H 7.120634 9.729092 9.893967 5.846440 7.485804 40 H 4.918530 7.346125 8.078506 3.670622 5.633336 41 H 6.582508 4.511692 2.585901 2.263259 3.717596 42 H 8.834320 4.505986 2.589167 5.989950 6.016253 43 H 7.291853 2.556634 4.508647 5.761175 5.359290 44 H 4.094835 2.295668 6.138621 3.359554 2.079124 45 H 3.531347 3.836631 6.740432 2.705889 2.048142 46 H 4.207375 4.672462 5.544614 2.582438 5.136143 47 H 3.481030 4.401211 6.593697 3.918599 5.940817 48 H 4.619215 3.528218 4.881585 3.307317 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480298 6.441812 0.000000 9 N 9.224274 11.339521 7.628584 0.000000 10 C 1.319565 1.359512 5.768164 10.032748 0.000000 11 C 2.201651 1.320671 5.660992 11.374807 2.088868 12 C 2.435517 3.602599 3.348167 10.005424 3.474979 13 C 3.281344 4.363568 2.969777 10.016387 4.256142 14 C 4.615342 5.856757 2.477452 10.048910 5.712099 15 C 5.708719 6.853049 3.164490 10.350868 6.722526 16 C 4.747847 6.427214 1.301705 8.885668 6.006976 17 C 6.097677 8.073959 2.308074 7.753215 7.414777 18 C 5.302600 7.401893 1.381215 6.860045 6.610441 19 C 8.297903 10.464652 6.488041 1.157927 9.188202 20 C 5.691380 7.916707 2.466481 5.385890 6.925654 21 C 6.608809 8.853360 3.731774 4.830893 7.807531 22 C 7.330361 9.584601 4.877063 3.508254 8.427979 23 C 7.241039 9.463397 5.082470 2.596093 8.246235 24 C 6.413559 8.592155 4.250741 3.508556 7.413804 25 C 5.582803 7.776288 2.869325 4.832106 6.708870 26 C 3.968118 4.256292 4.434189 11.372057 4.565797 27 C 4.310903 4.309627 5.216637 11.585024 4.639632 28 C 5.374841 4.839123 6.565104 12.913727 5.453300 29 C 6.067272 5.297963 7.223638 13.977464 6.132279 30 C 5.829174 5.250752 6.683876 13.809324 6.075897 31 C 4.846890 4.747718 5.348162 12.568931 5.340568 32 H 2.099626 2.152036 6.400888 9.769681 1.080737 33 H 3.229959 2.150793 6.133788 12.302971 3.150014 34 H 3.214691 4.975860 1.978535 8.181320 4.337518 35 H 5.108550 6.101408 3.321215 10.943635 6.142866 36 H 6.974032 8.972893 3.350899 7.706299 8.280153 37 H 6.979131 9.173041 4.068954 5.637105 8.202495 38 H 8.164575 10.402102 5.836389 3.487595 9.234490 39 H 6.665145 8.738499 4.893299 3.488201 7.544577 40 H 5.159722 7.246095 2.520741 5.647900 6.256260 41 H 4.110468 4.391616 4.985140 10.808853 4.448997 42 H 7.003781 6.004673 8.298732 14.987752 6.940119 43 H 6.625954 5.928639 7.431460 14.701745 6.849239 44 H 3.264234 3.971111 4.035024 10.905850 4.128825 45 H 2.521484 4.196608 2.733594 9.136748 3.756161 46 H 5.583319 6.871470 2.968451 9.613143 6.584641 47 H 6.623794 7.853584 3.464611 10.531488 7.699781 48 H 6.029635 6.830788 4.169483 11.308913 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551042 1.534591 0.000000 16 C 5.435061 2.956863 2.518799 1.506664 2.483359 17 C 7.216308 4.762591 4.810643 3.914175 4.677911 18 C 6.680888 4.355688 4.268615 3.669748 4.344316 19 C 10.414607 8.933216 8.936893 8.922545 9.254965 20 C 7.408157 5.334066 5.287151 4.936562 5.475507 21 C 8.397260 6.366987 6.524174 6.143349 6.765286 22 C 9.284154 7.446860 7.594036 7.342825 7.879637 23 C 9.285302 7.636636 7.628374 7.536965 7.918450 24 C 8.402650 6.804448 6.607816 6.600000 6.859505 25 C 7.418218 5.607324 5.350836 5.237090 5.548852 26 C 3.205118 2.506567 1.523982 2.531170 3.006491 27 C 3.592855 3.568772 2.536965 3.623759 3.675421 28 C 4.221182 4.698788 3.806975 4.768891 4.683816 29 C 4.521317 5.054415 4.348111 5.121330 5.137438 30 C 4.214182 4.367913 3.843129 4.414492 4.679884 31 C 3.558528 3.090517 2.553830 3.112256 3.643527 32 H 3.132467 4.460881 5.181551 6.618729 7.568321 33 H 1.081515 2.856865 3.537727 4.810498 5.840017 34 H 4.348812 2.645258 1.931025 2.509671 3.071941 35 H 4.876919 2.762400 2.165313 1.092982 2.159902 36 H 8.138822 5.719165 5.868602 4.950109 5.679081 37 H 8.632629 6.514196 6.807163 6.304165 7.042553 38 H 10.123040 8.306543 8.554127 8.274257 8.860718 39 H 8.657595 7.268960 6.957005 7.080267 7.202193 40 H 6.864907 5.126897 4.638941 4.612780 4.771702 41 H 3.906255 3.820708 2.739667 3.875077 3.819061 42 H 5.344959 6.099435 5.431047 6.173120 6.106521 43 H 4.867309 5.044426 4.688195 5.085136 5.397078 44 H 2.736068 1.091209 2.188960 2.810568 4.234383 45 H 3.312031 1.091441 2.178590 2.765462 4.188990 46 H 6.001369 4.198218 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788079 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402288 3.774170 2.455047 2.421080 23 C 6.315442 5.195708 4.263967 1.438166 2.789797 24 C 5.539918 4.939358 3.765106 2.455004 2.421152 25 C 4.155710 3.758873 2.487237 3.722142 1.400446 26 C 3.861022 6.236335 5.758810 10.319609 6.777507 27 C 4.886750 7.252604 6.585456 10.596475 7.417818 28 C 6.136800 8.537814 7.935503 11.943765 8.799175 29 C 6.574815 8.974341 8.560634 12.967984 9.573813 30 C 5.854492 8.179344 7.946962 12.750318 9.092489 31 C 4.506588 6.813979 6.585662 11.490544 7.752105 32 H 6.802732 8.040503 7.144855 9.018426 7.253404 33 H 5.688135 7.593731 7.199274 11.311341 8.078067 34 H 2.489415 4.245084 3.229227 7.127252 3.829899 35 H 2.120821 4.259100 4.328714 9.803628 5.703617 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818103 2.734907 2.724662 4.588571 2.160815 38 H 6.861871 5.068432 4.649419 2.673550 3.405616 39 H 6.185303 5.879608 4.636445 2.673580 3.405810 40 H 3.776285 4.027390 2.685767 4.597589 2.150692 41 H 4.924948 7.180559 6.337317 9.863992 6.984301 42 H 7.639954 10.041084 9.638747 13.993073 10.647229 43 H 6.488291 8.720018 8.631024 13.624679 9.850624 44 H 3.343003 5.069771 4.941471 9.816809 6.063076 45 H 2.571648 3.923358 3.505798 8.053012 4.429460 46 H 2.756882 4.791186 4.174129 8.553962 5.068651 47 H 2.695084 4.494720 4.395867 9.426988 5.581264 48 H 3.437676 5.711739 5.399185 10.229363 6.521022 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038246 9.086645 9.048537 7.955413 6.740455 27 C 8.739137 9.657205 9.422707 8.216053 7.123673 28 C 10.121045 11.043094 10.790938 9.565943 8.494036 29 C 10.854816 11.875939 11.752519 10.585829 9.433790 30 C 10.305439 11.423946 11.461819 10.391282 9.153604 31 C 8.942476 10.082131 10.175668 9.154084 7.887112 32 H 8.053391 8.508862 8.218321 7.430743 6.913882 33 H 9.089880 10.064474 10.129217 9.234688 8.168114 34 H 5.155119 6.041658 5.872942 4.756760 3.573868 35 H 6.798187 8.069733 8.394604 7.545762 6.169697 36 H 2.924859 4.245394 5.261179 5.279974 4.283655 37 H 1.084666 2.135836 3.386941 3.876050 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326868 9.130272 8.762102 7.500370 6.509243 42 H 11.934117 12.945643 12.796105 11.610046 10.478231 43 H 11.013397 12.183958 12.307536 11.286131 10.016437 44 H 7.009647 8.170409 8.489798 7.732927 6.498085 45 H 5.364760 6.456089 6.741618 6.029174 4.846687 46 H 6.425445 7.411122 7.280427 6.125354 4.893951 47 H 6.780621 7.934290 8.075991 7.110817 5.798555 48 H 7.825707 8.926560 8.915983 7.805416 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533518 5.463570 6.245203 7.015563 7.070531 33 H 3.044790 3.538995 3.907023 3.884083 3.429570 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021711 4.065969 36 H 7.287390 8.326594 9.605358 10.008505 9.167035 37 H 8.326571 9.166254 10.530217 11.147895 10.474801 38 H 10.060571 10.676142 12.062263 12.863712 12.365106 39 H 8.192037 8.270452 9.572215 10.686531 10.632264 40 H 5.930986 6.198398 7.549232 8.540929 8.353824 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746463 3.990453 4.917537 4.969176 4.034981 45 H 3.457247 4.471191 5.688343 6.113774 5.417533 46 H 3.347471 3.694247 4.800365 5.516666 5.290030 47 H 4.007625 4.731023 5.656755 5.990225 5.435539 48 H 2.667860 3.178201 3.938770 4.281105 3.911046 31 32 33 34 35 31 C 0.000000 32 H 6.376477 0.000000 33 H 2.972035 4.165193 0.000000 34 H 4.434412 4.966271 4.925161 0.000000 35 H 2.796649 7.125229 4.720389 3.515222 0.000000 36 H 7.805765 8.861675 8.518194 5.285768 5.201914 37 H 9.093276 8.518372 9.254963 5.684143 6.805431 38 H 11.009685 9.277384 10.904764 7.065695 8.938828 39 H 9.467726 7.466121 9.520592 5.037329 8.088530 40 H 7.143617 6.519820 7.581207 2.783123 5.628335 41 H 3.371841 5.124943 4.127948 3.185736 4.516324 42 H 3.388286 7.773981 4.646097 6.937073 6.028473 43 H 2.134547 7.863806 3.942486 6.556776 4.534104 44 H 2.799658 5.165072 2.694391 3.631109 2.580065 45 H 4.099119 4.604423 3.798661 2.526053 3.094564 46 H 4.288514 7.319733 6.177146 2.624161 3.062930 47 H 4.442090 8.545829 6.759370 3.894083 2.514814 48 H 3.111741 7.776605 5.647108 3.725572 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304722 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294387 4.960129 4.302276 0.000000 40 H 4.753665 4.298181 4.959722 2.479204 0.000000 41 H 8.257333 8.866664 10.172192 7.450043 5.536442 42 H 11.070716 12.230981 13.937757 11.671744 9.566045 43 H 9.655818 11.097052 13.091899 11.581371 9.260965 44 H 5.955816 7.009111 8.973008 8.261339 6.070402 45 H 4.829102 5.474571 7.277534 6.600940 4.538249 46 H 5.804372 6.861062 8.438336 6.353499 4.009333 47 H 5.388479 6.968905 8.867579 7.527595 5.133095 48 H 6.710687 8.105476 9.918265 8.070939 5.680757 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484773 5.966485 4.506675 0.000000 45 H 4.552402 7.169194 6.066689 1.778073 0.000000 46 H 3.522734 6.479680 6.126825 4.755439 4.377615 47 H 4.896004 6.910715 6.020189 4.915420 4.848546 48 H 3.518281 5.183660 4.622086 4.442297 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358991 0.0722501 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934642251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000006 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2374 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2349 1316. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000094 -0.000002913 -0.000001218 2 9 -0.000000989 -0.000001327 -0.000000271 3 9 0.000001038 0.000002911 0.000000907 4 8 0.000000431 0.000000873 0.000000238 5 7 -0.000001956 0.000000788 0.000000838 6 7 -0.000002052 0.000001369 0.000001176 7 7 -0.000002999 0.000002168 0.000001740 8 7 0.000000587 -0.000000938 -0.000000601 9 7 0.000001309 0.000001228 0.000000191 10 6 -0.000002590 0.000002236 0.000001667 11 6 -0.000002590 0.000001228 0.000001157 12 6 -0.000001401 -0.000000261 0.000000267 13 6 -0.000000104 -0.000000020 0.000000003 14 6 0.000000528 -0.000001122 -0.000000617 15 6 0.000001845 -0.000000871 -0.000000873 16 6 0.000000425 -0.000001549 -0.000000777 17 6 0.000000130 -0.000002602 -0.000001109 18 6 0.000000437 -0.000001511 -0.000000763 19 6 0.000000912 0.000000901 -0.000000228 20 6 0.000000618 -0.000000928 -0.000000556 21 6 0.000000218 -0.000001454 -0.000000584 22 6 0.000000528 -0.000000967 -0.000000519 23 6 0.000001039 0.000000162 -0.000000107 24 6 0.000001363 0.000000710 0.000000093 25 6 0.000001257 0.000000138 -0.000000271 26 6 -0.000000001 0.000000395 0.000000153 27 6 0.000000475 0.000001495 0.000000493 28 6 0.000000535 0.000001841 0.000000621 29 6 0.000000085 0.000001180 0.000000465 30 6 -0.000000442 0.000000095 0.000000165 31 6 -0.000000457 -0.000000283 0.000000036 32 1 -0.000002804 0.000002938 0.000002012 33 1 -0.000002557 0.000000805 0.000001105 34 1 0.000000500 0.000000554 0.000000084 35 1 0.000000126 -0.000001757 -0.000000751 36 1 0.000000029 -0.000003284 -0.000001362 37 1 -0.000000289 -0.000002259 -0.000000860 38 1 0.000000038 -0.000001270 -0.000000577 39 1 0.000001807 0.000001577 0.000000122 40 1 0.000001524 0.000000567 -0.000000217 41 1 0.000000859 0.000002033 0.000000596 42 1 0.000000127 0.000001513 0.000000586 43 1 -0.000000817 -0.000000452 0.000000034 44 1 -0.000001845 -0.000000914 0.000000152 45 1 -0.000001485 -0.000000579 0.000000192 46 1 0.000002264 -0.000000195 -0.000000717 47 1 0.000002296 -0.000001630 -0.000001319 48 1 0.000001952 -0.000000619 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 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 0.000000299 RMS 0.000000040 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= 2.36D-11 DEPred=-1.03D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.15021811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00479838D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -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 0.000226 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.266398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947501 6.664928 2 9 0 -2.011505 10.803134 2.889737 3 9 0 2.350434 9.529468 -0.057392 4 8 0 1.107026 8.410675 4.442214 5 7 0 1.134171 11.170698 5.057496 6 7 0 2.182723 10.901426 5.860900 7 7 0 2.701732 12.555619 4.412702 8 7 0 -0.483065 7.355943 6.490669 9 7 0 3.712683 4.224974 12.039365 10 6 0 3.095486 11.756046 5.439305 11 6 0 1.462208 12.152991 4.199060 12 6 0 -0.086746 10.392941 5.137919 13 6 0 -0.044991 9.172807 4.182695 14 6 0 -1.330243 8.307952 4.366115 15 6 0 -1.303572 7.079367 3.446965 16 6 0 -1.463248 7.860840 5.798747 17 6 0 -2.194698 7.255969 8.035830 18 6 0 -0.876000 7.013155 7.769673 19 6 0 2.938076 4.698271 11.320498 20 6 0 0.107473 6.424447 8.696822 21 6 0 -0.143002 6.372002 10.074298 22 6 0 0.779591 5.803802 10.938403 23 6 0 1.975764 5.285755 10.427672 24 6 0 2.242410 5.340247 9.055336 25 6 0 1.310182 5.907536 8.199284 26 6 0 0.061080 9.664466 2.744105 27 6 0 1.175293 9.353172 1.965813 28 6 0 1.265839 9.842495 0.671812 29 6 0 0.286639 10.641016 0.103424 30 6 0 -0.829851 10.957614 0.870884 31 6 0 -0.920229 10.467499 2.162850 32 1 0 4.075910 11.808824 5.890940 33 1 0 0.774551 12.537133 3.457954 34 1 0 0.973778 7.975256 5.303784 35 1 0 -2.195498 8.928240 4.118762 36 1 0 -2.751212 7.051478 8.938389 37 1 0 -1.057102 6.792547 10.479345 38 1 0 0.584380 5.766333 12.004036 39 1 0 3.171407 4.937501 8.667885 40 1 0 1.505829 5.947234 7.134022 41 1 0 1.965610 8.736365 2.373612 42 1 0 0.400002 11.002646 -0.911413 43 1 0 -1.629127 11.578426 0.483684 44 1 0 -0.935015 11.038165 4.903694 45 1 0 -0.171295 10.052915 6.171591 46 1 0 -0.415644 6.478933 3.655561 47 1 0 -2.191439 6.465186 3.611194 48 1 0 -1.283108 7.385999 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828265 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660525 4.226025 4.800439 0.000000 5 N 5.455277 3.837911 5.507723 2.827903 0.000000 6 N 5.987579 5.140916 6.077547 3.061639 1.348119 7 N 7.641794 5.254068 5.409505 4.441230 2.188838 8 N 2.555508 5.214016 7.458554 2.799467 4.384266 9 N 9.343829 12.639391 13.278739 9.056834 10.180289 10 C 7.260372 5.787028 5.977159 4.017421 2.082106 11 C 6.584037 3.950079 5.078308 3.766990 1.345147 12 C 4.072475 2.987855 5.803162 2.416294 1.449832 13 C 4.022178 2.863020 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882763 2.440619 3.840138 15 C 3.723279 3.831202 5.624524 2.928120 5.027464 16 C 1.734122 4.173729 7.184905 2.957839 4.272142 17 C 1.716959 6.252856 9.556530 5.014859 5.939440 18 C 2.539534 6.282284 8.832025 4.117942 5.355545 19 C 8.188717 11.525860 12.375063 8.027794 9.185400 20 C 3.984518 7.575302 9.555537 4.800614 6.068418 21 C 4.696665 8.645470 10.901283 6.118753 7.058821 22 C 6.071687 9.877478 11.715616 7.007387 7.969590 23 C 6.755368 10.156783 11.317510 6.807755 8.011218 24 C 6.293537 9.271113 10.030108 5.656635 7.155772 25 C 4.977569 7.949325 9.075970 4.519132 6.132103 26 C 5.240818 2.369258 3.620463 2.355752 2.961762 27 C 6.417435 3.621010 2.346358 2.650571 3.586586 28 C 7.575746 4.072224 1.343901 4.036243 4.584286 29 C 7.801848 3.615424 2.349607 4.946974 5.053880 30 C 6.868935 2.344342 3.607701 4.795080 4.629310 31 C 5.549073 1.353476 4.062834 3.679102 3.618567 32 H 8.065718 6.861141 6.599651 4.739251 3.123405 33 H 6.731943 3.330425 4.887444 4.255227 2.134246 34 H 4.165584 4.768274 5.749171 0.974498 3.208930 35 H 2.834422 2.249352 6.202196 3.358446 4.122686 36 H 2.452826 7.155996 10.634440 6.078570 6.864802 37 H 4.417729 8.637005 11.407229 6.614284 7.305226 38 H 6.771101 10.732121 12.757672 8.027880 8.818381 39 H 7.120637 9.729092 9.893969 5.846444 7.485852 40 H 4.918534 7.346111 8.078502 3.670615 5.633352 41 H 6.582505 4.511691 2.585901 2.263261 3.717593 42 H 8.834306 4.505986 2.589167 5.989951 6.016238 43 H 7.291827 2.556635 4.508647 5.761175 5.359274 44 H 4.094761 2.295669 6.138626 3.359554 2.079123 45 H 3.531294 3.836635 6.740427 2.705884 2.048143 46 H 4.207405 4.672470 5.544635 2.582436 5.136147 47 H 3.481082 4.401213 6.593707 3.918596 5.940818 48 H 4.619243 3.528229 4.881591 3.307307 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480344 6.441856 0.000000 9 N 9.224382 11.339650 7.628584 0.000000 10 C 1.319565 1.359512 5.768214 10.032884 0.000000 11 C 2.201651 1.320671 5.661027 11.374905 2.088868 12 C 2.435518 3.602600 3.348187 10.005470 3.474980 13 C 3.281342 4.363577 2.969789 10.016408 4.256147 14 C 4.615346 5.856763 2.477450 10.048909 5.712107 15 C 5.708719 6.853061 3.164469 10.350831 6.722533 16 C 4.747856 6.427218 1.301705 8.885668 6.006986 17 C 6.097663 8.073932 2.308074 7.753217 7.414761 18 C 5.302628 7.401915 1.381215 6.860046 6.610472 19 C 8.298006 10.464771 6.488041 1.157927 9.188329 20 C 5.691437 7.916763 2.466481 5.385890 6.925719 21 C 6.608888 8.853435 3.731780 4.830892 7.807618 22 C 7.330456 9.584698 4.877067 3.508253 8.428087 23 C 7.241132 9.463499 5.082471 2.596093 8.246347 24 C 6.413633 8.592242 4.250737 3.508555 7.413899 25 C 5.582858 7.776351 2.869318 4.832106 6.708939 26 C 3.968104 4.256292 4.434198 11.372076 4.565788 27 C 4.310883 4.309635 5.216646 11.585042 4.639622 28 C 5.374815 4.839120 6.565112 12.913746 5.453281 29 C 6.067246 5.297948 7.223644 13.977483 6.132253 30 C 5.829152 5.250730 6.683882 13.809345 6.075873 31 C 4.846873 4.747703 5.348169 12.568951 5.340550 32 H 2.099626 2.152036 6.400943 9.769843 1.080737 33 H 3.229959 2.150793 6.133814 12.303057 3.150014 34 H 3.214716 4.975900 1.978544 8.181336 4.337555 35 H 5.108555 6.101405 3.321218 10.943640 6.142868 36 H 6.974006 8.972849 3.350899 7.706303 8.280122 37 H 6.979212 9.173113 4.068965 5.637104 8.202580 38 H 8.164680 10.402208 5.836396 3.487595 9.234609 39 H 6.665213 8.738587 4.893291 3.488201 7.544670 40 H 5.159752 7.246138 2.520726 5.647900 6.256306 41 H 4.110450 4.391636 4.985151 10.808871 4.448996 42 H 7.003753 6.004655 8.298738 14.987772 6.940090 43 H 6.625932 5.928611 7.431465 14.701766 6.849211 44 H 3.264236 3.971105 4.035034 10.905891 4.128822 45 H 2.521488 4.196606 2.733618 9.136791 3.756162 46 H 5.583321 6.871493 2.968422 9.613094 6.584656 47 H 6.623798 7.853593 3.464587 10.531441 7.699790 48 H 6.029627 6.830795 4.169464 11.308875 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339673 1.550136 0.000000 14 C 4.754999 2.547380 1.559964 0.000000 15 C 5.827251 3.914047 2.551042 1.534591 0.000000 16 C 5.435058 2.956854 2.518796 1.506663 2.483360 17 C 7.216273 4.762557 4.810630 3.914174 4.677925 18 C 6.680899 4.355687 4.268617 3.669747 4.344308 19 C 10.414697 8.933258 8.936912 8.922544 9.254930 20 C 7.408197 5.334084 5.287161 4.936561 5.475488 21 C 8.397318 6.367021 6.524194 6.143354 6.765267 22 C 9.284229 7.446902 7.594059 7.342829 7.879612 23 C 9.285379 7.636673 7.628392 7.536964 7.918419 24 C 8.402714 6.804472 6.607825 6.599993 6.859472 25 C 7.418262 5.607336 5.350839 5.237081 5.548823 26 C 3.205123 2.506566 1.523981 2.531171 3.006497 27 C 3.592869 3.568770 2.536965 3.623761 3.675428 28 C 4.221189 4.698785 3.806974 4.768892 4.683825 29 C 4.521312 5.054413 4.348110 5.121331 5.137448 30 C 4.214169 4.367911 3.843128 4.414492 4.679893 31 C 3.558517 3.090516 2.553829 3.112255 3.643534 32 H 3.132467 4.460882 5.181555 6.618738 7.568329 33 H 1.081515 2.856864 3.537737 4.810497 5.840027 34 H 4.348845 2.645264 1.931026 2.509665 3.071924 35 H 4.876913 2.762403 2.165313 1.092981 2.159902 36 H 8.138771 5.719120 5.868586 4.950109 5.679101 37 H 8.632686 6.514236 6.807189 6.304177 7.042542 38 H 10.123123 8.306592 8.554154 8.274264 8.860694 39 H 8.657659 7.268978 6.957009 7.080255 7.202155 40 H 6.864934 5.126892 4.638933 4.612764 4.771671 41 H 3.906278 3.820706 2.739667 3.875080 3.819067 42 H 5.344952 6.099432 5.431046 6.173121 6.106532 43 H 4.867289 5.044424 4.688194 5.085135 5.397087 44 H 2.736060 1.091209 2.188959 2.810562 4.234380 45 H 3.312028 1.091442 2.178590 2.765467 4.188989 46 H 6.001388 4.198216 2.769876 2.164876 1.091994 47 H 6.785710 4.710402 3.502152 2.169643 1.092016 48 H 5.788086 4.239788 2.812104 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608800 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765107 2.455004 2.421152 25 C 4.155706 3.758879 2.487237 3.722142 1.400446 26 C 3.861020 6.236325 5.758811 10.319627 6.777515 27 C 4.886751 7.252600 6.585460 10.596492 7.417826 28 C 6.136801 8.537809 7.935507 11.943782 8.799184 29 C 6.574814 8.974332 8.560636 12.968002 9.573820 30 C 5.854488 8.179330 7.946961 12.750337 9.092495 31 C 4.506583 6.813963 6.585660 11.490563 7.752111 32 H 6.802746 8.040496 7.144893 9.018577 7.253480 33 H 5.688125 7.593687 7.199276 11.311418 8.078097 34 H 2.489413 4.245079 3.229231 7.127268 3.829908 35 H 2.120821 4.259098 4.328716 9.803633 5.703620 36 H 3.488735 1.079878 2.209929 6.601517 2.936597 37 H 4.818113 2.734896 2.724663 4.588570 2.160816 38 H 6.861877 5.068427 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776276 4.027399 2.685768 4.597589 2.150692 41 H 4.924952 7.180560 6.337324 9.864009 6.984312 42 H 7.639953 10.041076 9.638749 13.993091 10.647236 43 H 6.488285 8.720000 8.631022 13.624698 9.850629 44 H 3.342984 5.069722 4.941460 9.816846 6.063084 45 H 2.571644 3.923322 3.505798 8.053052 4.429478 46 H 2.756880 4.791198 4.174116 8.553915 5.068622 47 H 2.695088 4.494747 4.395861 9.426945 5.581242 48 H 3.437677 5.711752 5.399178 10.229327 6.521003 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791963 2.407348 1.386972 0.000000 26 C 8.038265 9.086666 9.048553 7.955419 6.740456 27 C 8.739154 9.657225 9.422722 8.216060 7.123677 28 C 10.121062 11.043114 10.790953 9.565950 8.494039 29 C 10.854833 11.875959 11.752534 10.585836 9.433791 30 C 10.305456 11.423967 11.461834 10.391287 9.153604 31 C 8.942494 10.082152 10.175683 9.154090 7.887112 32 H 8.053492 8.508988 8.218453 7.430855 6.913965 33 H 9.089926 10.064536 10.129282 9.234742 8.168149 34 H 5.155136 6.041677 5.872956 4.756768 3.573871 35 H 6.798199 8.069744 8.394609 7.545759 6.169692 36 H 2.924848 4.245388 5.261183 5.279985 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156810 3.409610 3.875934 39 H 3.875706 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326886 9.130291 8.762117 7.500378 6.509248 42 H 11.934134 12.945663 12.796120 11.610052 10.478233 43 H 11.013414 12.183979 12.307552 11.286137 10.016437 44 H 7.009672 8.170443 8.489828 7.732944 6.498090 45 H 5.364797 6.456132 6.741654 6.029195 4.846698 46 H 6.425415 7.411085 7.280384 6.125310 4.893913 47 H 6.780597 7.934257 8.075952 7.110780 5.798525 48 H 7.825691 8.926536 8.915951 7.805380 6.523551 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381547 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245178 7.015532 7.070503 33 H 3.044805 3.539023 3.907048 3.884094 3.429565 34 H 3.199750 3.616810 5.002703 5.884061 5.638984 35 H 2.742965 4.022188 4.969726 5.021707 4.065964 36 H 7.287376 8.326588 9.605351 10.008493 9.167015 37 H 8.326595 9.166277 10.530239 11.147919 10.474825 38 H 10.060596 10.676166 12.062287 12.863738 12.365133 39 H 8.192039 8.270453 9.572217 10.686532 10.632265 40 H 5.930976 6.198391 7.549225 8.540920 8.353813 41 H 2.150783 1.082290 2.146933 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917541 4.969181 4.034985 45 H 3.457246 4.471187 5.688339 6.113773 5.417534 46 H 3.347482 3.694263 4.800384 5.516685 5.290045 47 H 4.007628 4.731029 5.656762 5.990232 5.435544 48 H 2.667863 3.178203 3.938777 4.281116 3.911059 31 32 33 34 35 31 C 0.000000 32 H 6.376458 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434411 4.966309 4.925190 0.000000 35 H 2.796645 7.125233 4.720378 3.515219 0.000000 36 H 7.805743 8.861652 8.518133 5.285762 5.201909 37 H 9.093300 8.518469 9.255007 5.684164 6.805450 38 H 11.009712 9.277522 10.904834 7.065717 8.938844 39 H 9.467727 7.466233 9.520646 5.037331 8.088522 40 H 7.143606 6.519877 7.581227 2.783113 5.628322 41 H 3.371841 5.124936 4.127984 3.185737 4.516324 42 H 3.388286 7.773946 4.646106 6.937072 6.028469 43 H 2.134547 7.863775 3.942470 6.556776 4.534099 44 H 2.799662 5.165070 2.694381 3.631112 2.580062 45 H 4.099120 4.604425 3.798656 2.526055 3.094576 46 H 4.288526 7.319749 6.177167 2.624140 3.062930 47 H 4.442093 8.545840 6.759373 3.894069 2.514812 48 H 3.111751 7.776604 5.647120 3.725552 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709136 2.464195 0.000000 39 H 6.294401 4.960128 4.302276 0.000000 40 H 4.753682 4.298181 4.959721 2.479203 0.000000 41 H 8.257333 8.866686 10.172215 7.450046 5.536438 42 H 11.070704 12.231004 13.937782 11.671744 9.566036 43 H 9.655794 11.097076 13.091926 11.581371 9.260953 44 H 5.955754 7.009141 8.973050 8.261352 6.070391 45 H 4.829055 5.474614 7.277585 6.600955 4.538241 46 H 5.804392 6.861039 8.438298 6.353451 4.009295 47 H 5.388515 6.968887 8.867545 7.527554 5.133067 48 H 6.710706 8.105468 9.918243 8.070897 5.680723 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966490 4.506680 0.000000 45 H 4.552396 7.169192 6.066691 1.778074 0.000000 46 H 3.522749 6.479700 6.126840 4.755437 4.377610 47 H 4.896011 6.910723 6.020194 4.915414 4.848548 48 H 3.518279 5.183671 4.622100 4.442299 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359000 0.0722495 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928619272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000078 0.000013 -0.000006 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 4.11D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2959 2759. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 3 cycles NFock= 3 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 -0.000000231 -0.000003009 -0.000001181 2 9 -0.000001144 -0.000001223 -0.000000296 3 9 0.000000879 0.000002896 0.000001000 4 8 0.000000375 0.000001011 0.000000245 5 7 -0.000002322 0.000000582 0.000001236 6 7 -0.000002365 0.000001863 0.000001171 7 7 -0.000002827 0.000002432 0.000001813 8 7 0.000000754 -0.000000725 -0.000000261 9 7 0.000001318 0.000001269 0.000000188 10 6 -0.000002330 0.000001853 0.000001453 11 6 -0.000002622 0.000000769 0.000001064 12 6 -0.000000870 0.000000211 0.000000266 13 6 -0.000000035 -0.000000402 0.000000147 14 6 0.000000647 -0.000000842 -0.000000679 15 6 0.000001688 -0.000001020 -0.000000981 16 6 0.000000453 -0.000001673 -0.000000561 17 6 0.000000278 -0.000002848 -0.000001163 18 6 0.000000555 -0.000001375 -0.000001088 19 6 0.000001282 0.000000663 0.000000080 20 6 0.000000439 -0.000000869 -0.000000475 21 6 0.000000206 -0.000001434 -0.000000724 22 6 0.000000008 -0.000000646 -0.000000379 23 6 0.000001019 0.000000173 -0.000000093 24 6 0.000001309 0.000000806 -0.000000618 25 6 0.000001330 0.000000083 -0.000000265 26 6 0.000000134 0.000000384 0.000000043 27 6 0.000000328 0.000001449 0.000000655 28 6 0.000000762 0.000001856 0.000000310 29 6 0.000000034 0.000001178 0.000000575 30 6 -0.000000520 0.000000132 0.000000249 31 6 -0.000000310 -0.000000274 -0.000000241 32 1 -0.000002778 0.000002929 0.000002028 33 1 -0.000002602 0.000000921 0.000001057 34 1 0.000000485 0.000000543 0.000000076 35 1 0.000000122 -0.000001794 -0.000000712 36 1 -0.000000036 -0.000003361 -0.000001405 37 1 -0.000000226 -0.000002290 -0.000000818 38 1 0.000000047 -0.000001259 -0.000000478 39 1 0.000001907 0.000001513 0.000000130 40 1 0.000001547 0.000000495 -0.000000135 41 1 0.000000851 0.000002005 0.000000619 42 1 0.000000154 0.000001506 0.000000564 43 1 -0.000000818 -0.000000442 0.000000056 44 1 -0.000001889 -0.000000999 0.000000244 45 1 -0.000001581 -0.000000627 0.000000130 46 1 0.000002301 -0.000000185 -0.000000691 47 1 0.000002336 -0.000001609 -0.000001314 48 1 0.000001959 -0.000000618 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003361 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000110 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= -1.96D-11 DEPred=-1.27D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.91165425D-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: 0.15019 0.84981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000184 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.581729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.947429 6.664902 2 9 0 -2.011506 10.803149 2.889745 3 9 0 2.350425 9.529474 -0.057393 4 8 0 1.107016 8.410666 4.442207 5 7 0 1.134179 11.170677 5.057516 6 7 0 2.182721 10.901390 5.860928 7 7 0 2.701768 12.555569 4.412728 8 7 0 -0.483069 7.355949 6.490663 9 7 0 3.712712 4.225059 12.039377 10 6 0 3.095502 11.755991 5.439336 11 6 0 1.462239 12.152961 4.199078 12 6 0 -0.086747 10.392933 5.137926 13 6 0 -0.044999 9.172805 4.182694 14 6 0 -1.330253 8.307954 4.366109 15 6 0 -1.303591 7.079378 3.446945 16 6 0 -1.463259 7.860826 5.798736 17 6 0 -2.194717 7.255903 8.035803 18 6 0 -0.876008 7.013134 7.769659 19 6 0 2.938099 4.698338 11.320506 20 6 0 0.107472 6.424448 8.696813 21 6 0 -0.142992 6.372035 10.074293 22 6 0 0.779609 5.803856 10.938403 23 6 0 1.975778 5.285799 10.427674 24 6 0 2.242413 5.340260 9.055335 25 6 0 1.310178 5.907528 8.199277 26 6 0 0.061074 9.664471 2.744107 27 6 0 1.175285 9.353175 1.965812 28 6 0 1.265833 9.842504 0.671814 29 6 0 0.286637 10.641035 0.103431 30 6 0 -0.829850 10.957635 0.870893 31 6 0 -0.920231 10.467513 2.162856 32 1 0 4.075923 11.808754 5.890979 33 1 0 0.774595 12.537112 3.457966 34 1 0 0.973770 7.975250 5.303779 35 1 0 -2.195507 8.928249 4.118765 36 1 0 -2.751235 7.051381 8.938353 37 1 0 -1.057089 6.792591 10.479337 38 1 0 0.584407 5.766413 12.004039 39 1 0 3.171408 4.937505 8.667886 40 1 0 1.505816 5.947202 7.134012 41 1 0 1.965597 8.736361 2.373608 42 1 0 0.400003 11.002669 -0.911404 43 1 0 -1.629123 11.578453 0.483697 44 1 0 -0.935009 11.038166 4.903701 45 1 0 -0.171306 10.052902 6.171595 46 1 0 -0.415663 6.478940 3.655531 47 1 0 -2.191459 6.465197 3.611174 48 1 0 -1.283133 7.386020 2.398775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828294 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660534 4.226026 4.800437 0.000000 5 N 5.455317 3.837922 5.507730 2.827896 0.000000 6 N 5.987608 5.140926 6.077566 3.061635 1.348119 7 N 7.641836 5.254085 5.409499 4.441207 2.188838 8 N 2.555509 5.214012 7.458548 2.799459 4.384238 9 N 9.343828 12.639372 13.278723 9.056818 10.180217 10 C 7.260405 5.787042 5.977169 4.017404 2.082106 11 C 6.584084 3.950095 5.078297 3.766970 1.345147 12 C 4.072517 2.987858 5.803164 2.416294 1.449831 13 C 4.022195 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978214 5.882761 2.440620 3.840137 15 C 3.723256 3.831199 5.624517 2.928123 5.027463 16 C 1.734123 4.173736 7.184903 2.957839 4.272143 17 C 1.716959 6.252874 9.556530 5.014863 5.939461 18 C 2.539534 6.282287 8.832020 4.117939 5.355533 19 C 8.188716 11.525842 12.375049 8.027779 9.185333 20 C 3.984517 7.575297 9.555529 4.800606 6.068385 21 C 4.696665 8.645452 10.901266 6.118736 7.058766 22 C 6.071687 9.877457 11.715598 7.007369 7.969524 23 C 6.755366 10.156769 11.317498 6.807742 8.011159 24 C 6.293535 9.271110 10.030104 5.656630 7.155732 25 C 4.977567 7.949329 9.075969 4.519132 6.132078 26 C 5.240833 2.369259 3.620463 2.355752 2.961768 27 C 6.417442 3.621010 2.346358 2.650569 3.586591 28 C 7.575754 4.072224 1.343901 4.036242 4.584295 29 C 7.801860 3.615423 2.349607 4.946973 5.053890 30 C 6.868953 2.344342 3.607701 4.795079 4.629320 31 C 5.549093 1.353477 4.062834 3.679102 3.618576 32 H 8.065746 6.861155 6.599666 4.739235 3.123406 33 H 6.731997 3.330444 4.887420 4.255207 2.134246 34 H 4.165592 4.768275 5.749170 0.974499 3.208913 35 H 2.834427 2.249355 6.202198 3.358447 4.122687 36 H 2.452827 7.156021 10.634441 6.078576 6.864834 37 H 4.417731 8.636979 11.407207 6.614261 7.305165 38 H 6.771102 10.732093 12.757648 8.027857 8.818305 39 H 7.120634 9.729095 9.893972 5.846445 7.485820 40 H 4.918530 7.346127 8.078511 3.670628 5.633351 41 H 6.582507 4.511691 2.585901 2.263259 3.717595 42 H 8.834318 4.505986 2.589167 5.989950 6.016248 43 H 7.291848 2.556634 4.508647 5.761175 5.359285 44 H 4.094817 2.295670 6.138622 3.359554 2.079124 45 H 3.531335 3.836633 6.740430 2.705888 2.048142 46 H 4.207382 4.672465 5.544619 2.582437 5.136143 47 H 3.481042 4.401213 6.593701 3.918598 5.940818 48 H 4.619222 3.528221 4.881588 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480307 6.441820 0.000000 9 N 9.224289 11.339540 7.628583 0.000000 10 C 1.319565 1.359512 5.768173 10.032768 0.000000 11 C 2.201651 1.320671 5.660998 11.374821 2.088868 12 C 2.435517 3.602599 3.348170 10.005428 3.474979 13 C 3.281343 4.363569 2.969779 10.016389 4.256142 14 C 4.615342 5.856757 2.477451 10.048909 5.712100 15 C 5.708718 6.853051 3.164485 10.350861 6.722526 16 C 4.747849 6.427215 1.301705 8.885667 6.006978 17 C 6.097673 8.073952 2.308075 7.753215 7.414772 18 C 5.302604 7.401895 1.381215 6.860045 6.610446 19 C 8.297918 10.464670 6.488041 1.157927 9.188221 20 C 5.691389 7.916716 2.466481 5.385890 6.925664 21 C 6.608815 8.853365 3.731775 4.830892 7.807538 22 C 7.330370 9.584610 4.877063 3.508253 8.427990 23 C 7.241053 9.463413 5.082470 2.596093 8.246253 24 C 6.413577 8.592176 4.250741 3.508555 7.413826 25 C 5.582819 7.776306 2.869324 4.832105 6.708889 26 C 3.968114 4.256290 4.434191 11.372058 4.565793 27 C 4.310897 4.309627 5.216639 11.585026 4.639626 28 C 5.374833 4.839119 6.565106 12.913729 5.453292 29 C 6.067264 5.297956 7.223639 13.977465 6.132269 30 C 5.829168 5.250744 6.683877 13.809326 6.075889 31 C 4.846885 4.747713 5.348163 12.568932 5.340562 32 H 2.099626 2.152036 6.400898 9.769706 1.080737 33 H 3.229959 2.150793 6.133793 12.302983 3.150014 34 H 3.214696 4.975868 1.978537 8.181321 4.337525 35 H 5.108551 6.101407 3.321215 10.943635 6.142866 36 H 6.974026 8.972882 3.350899 7.706300 8.280146 37 H 6.979133 9.173040 4.068955 5.637104 8.202497 38 H 8.164582 10.402108 5.836389 3.487595 9.234499 39 H 6.665166 8.738525 4.893299 3.488201 7.544604 40 H 5.159741 7.246116 2.520740 5.647900 6.256282 41 H 4.110462 4.391618 4.985142 10.808855 4.448993 42 H 7.003772 6.004665 8.298733 14.987754 6.940108 43 H 6.625947 5.928630 7.431461 14.701746 6.849230 44 H 3.264235 3.971110 4.035024 10.905853 4.128825 45 H 2.521485 4.196607 2.733597 9.136751 3.756162 46 H 5.583318 6.871473 2.968445 9.613134 6.584642 47 H 6.623794 7.853585 3.464606 10.531480 7.699782 48 H 6.029633 6.830789 4.169479 11.308906 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339665 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827243 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956861 2.518798 1.506664 2.483360 17 C 7.216298 4.762582 4.810639 3.914175 4.677915 18 C 6.680888 4.355686 4.268615 3.669748 4.344315 19 C 10.414620 8.933219 8.936894 8.922544 9.254958 20 C 7.408162 5.334067 5.287152 4.936562 5.475504 21 C 8.397262 6.366985 6.524174 6.143349 6.765283 22 C 9.284159 7.446861 7.594037 7.342825 7.879633 23 C 9.285313 7.636639 7.628376 7.536964 7.918444 24 C 8.402666 6.804454 6.607819 6.599999 6.859498 25 C 7.418231 5.607329 5.350839 5.237089 5.548845 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592857 3.568771 2.536965 3.623760 3.675423 28 C 4.221182 4.698787 3.806975 4.768891 4.683819 29 C 4.521314 5.054415 4.348111 5.121330 5.137442 30 C 4.214178 4.367913 3.843129 4.414493 4.679888 31 C 3.558525 3.090517 2.553830 3.112256 3.643530 32 H 3.132467 4.460881 5.181550 6.618730 7.568321 33 H 1.081515 2.856865 3.537729 4.810498 5.840021 34 H 4.348819 2.645259 1.931025 2.509670 3.071937 35 H 4.876918 2.762401 2.165313 1.092981 2.159902 36 H 8.138809 5.719154 5.868598 4.950109 5.679086 37 H 8.632626 6.514193 6.807162 6.304166 7.042553 38 H 10.123043 8.306542 8.554127 8.274257 8.860715 39 H 8.657615 7.268967 6.957009 7.080266 7.202184 40 H 6.864924 5.126904 4.638946 4.612779 4.771693 41 H 3.906260 3.820707 2.739666 3.875077 3.819063 42 H 5.344955 6.099434 5.431047 6.173121 6.106526 43 H 4.867303 5.044425 4.688195 5.085136 5.397081 44 H 2.736066 1.091209 2.188959 2.810567 4.234383 45 H 3.312030 1.091441 2.178590 2.765463 4.188989 46 H 6.001373 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535414 1.474245 4.227963 0.000000 21 C 4.715929 3.024275 2.501931 3.721214 1.401046 22 C 5.973086 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789797 24 C 5.539918 4.939358 3.765106 2.455004 2.421152 25 C 4.155710 3.758873 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758809 10.319611 6.777507 27 C 4.886750 7.252603 6.585456 10.596477 7.417819 28 C 6.136801 8.537813 7.935504 11.943767 8.799177 29 C 6.574816 8.974339 8.560634 12.967986 9.573814 30 C 5.854492 8.179341 7.946961 12.750320 9.092490 31 C 4.506587 6.813975 6.585661 11.490546 7.752105 32 H 6.802734 8.040501 7.144861 9.018450 7.253417 33 H 5.688133 7.593719 7.199272 11.311352 8.078071 34 H 2.489415 4.245083 3.229228 7.127254 3.829900 35 H 2.120821 4.259100 4.328714 9.803628 5.703617 36 H 3.488736 1.079879 2.209928 6.601513 2.936595 37 H 4.818104 2.734907 2.724662 4.588571 2.160815 38 H 6.861871 5.068432 4.649419 2.673550 3.405616 39 H 6.185302 5.879608 4.636445 2.673580 3.405810 40 H 3.776285 4.027390 2.685767 4.597589 2.150692 41 H 4.924949 7.180559 6.337318 9.863994 6.984303 42 H 7.639955 10.041083 9.638747 13.993075 10.647230 43 H 6.488290 8.720014 8.631023 13.624681 9.850624 44 H 3.342997 5.069758 4.941466 9.816811 6.063073 45 H 2.571646 3.923349 3.505795 8.053014 4.429460 46 H 2.756881 4.791189 4.174127 8.553953 5.068645 47 H 2.695085 4.494727 4.395867 9.426980 5.581261 48 H 3.437677 5.711743 5.399184 10.229356 6.521019 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038246 9.086646 9.048539 7.955416 6.740457 27 C 8.739137 9.657205 9.422709 8.216056 7.123677 28 C 10.121045 11.043095 10.790940 9.565946 8.494040 29 C 10.854816 11.875939 11.752520 10.585833 9.433793 30 C 10.305439 11.423946 11.461820 10.391284 9.153607 31 C 8.942476 10.082132 10.175669 9.154087 7.887114 32 H 8.053402 8.508877 8.218343 7.430769 6.913904 33 H 9.089880 10.064477 10.129226 9.234702 8.168126 34 H 5.155120 6.041659 5.872943 4.756764 3.573871 35 H 6.798188 8.069734 8.394605 7.545762 6.169697 36 H 2.924859 4.245395 5.261179 5.279975 4.283655 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326868 9.130272 8.762103 7.500374 6.509247 42 H 11.934117 12.945644 12.796107 11.610049 10.478234 43 H 11.013396 12.183958 12.307538 11.286134 10.016440 44 H 7.009643 8.170407 8.489799 7.732931 6.498088 45 H 5.364758 6.456089 6.741620 6.029178 4.846691 46 H 6.425440 7.411116 7.280419 6.125345 4.893942 47 H 6.780620 7.934287 8.075984 7.110808 5.798547 48 H 7.825705 8.926556 8.915977 7.805408 6.523575 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533513 5.463563 6.245193 7.015552 7.070522 33 H 3.044794 3.539002 3.907029 3.884085 3.429568 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021711 4.065968 36 H 7.287387 8.326593 9.605357 10.008503 9.167031 37 H 8.326570 9.166253 10.530216 11.147894 10.474800 38 H 10.060570 10.676142 12.062263 12.863711 12.365106 39 H 8.192041 8.270456 9.572220 10.686535 10.632268 40 H 5.930990 6.198403 7.549237 8.540933 8.353828 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746465 3.990455 4.917538 4.969177 4.034982 45 H 3.457247 4.471190 5.688342 6.113774 5.417533 46 H 3.347474 3.694251 4.800370 5.516672 5.290035 47 H 4.007626 4.731025 5.656758 5.990229 5.435542 48 H 2.667862 3.178202 3.938773 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376471 0.000000 33 H 2.972034 4.165193 0.000000 34 H 4.434412 4.966277 4.925168 0.000000 35 H 2.796648 7.125229 4.720387 3.515221 0.000000 36 H 7.805760 8.861669 8.518179 5.285766 5.201913 37 H 9.093274 8.518377 9.254958 5.684142 6.805432 38 H 11.009684 9.277396 10.904765 7.065695 8.938829 39 H 9.467730 7.466152 9.520610 5.037333 8.088529 40 H 7.143620 6.519845 7.581222 2.783129 5.628334 41 H 3.371841 5.124937 4.127957 3.185736 4.516324 42 H 3.388286 7.773968 4.646098 6.937072 6.028473 43 H 2.134547 7.863796 3.942481 6.556776 4.534103 44 H 2.799660 5.165072 2.694389 3.631109 2.580065 45 H 4.099120 4.604424 3.798660 2.526052 3.094567 46 H 4.288517 7.319734 6.177151 2.624156 3.062930 47 H 4.442092 8.545829 6.759372 3.894079 2.514814 48 H 3.111745 7.776603 5.647112 3.725567 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304720 0.000000 38 H 4.709148 2.464196 0.000000 39 H 6.294388 4.960129 4.302276 0.000000 40 H 4.753666 4.298181 4.959722 2.479204 0.000000 41 H 8.257333 8.866663 10.172191 7.450048 5.536448 42 H 11.070713 12.230979 13.937756 11.671748 9.566049 43 H 9.655813 11.097050 13.091898 11.581374 9.260968 44 H 5.955800 7.009104 8.973004 8.261345 6.070407 45 H 4.829090 5.474566 7.277533 6.600946 4.538255 46 H 5.804377 6.861060 8.438331 6.353488 4.009322 47 H 5.388488 6.968906 8.867576 7.527584 5.133084 48 H 6.710692 8.105476 9.918262 8.070930 5.680749 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484774 5.966486 4.506677 0.000000 45 H 4.552400 7.169193 6.066690 1.778073 0.000000 46 H 3.522737 6.479686 6.126830 4.755439 4.377613 47 H 4.896006 6.910719 6.020193 4.915419 4.848546 48 H 3.518281 5.183665 4.622091 4.442298 4.752114 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722500 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935324589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000071 -0.000010 0.000003 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 3.22D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2040 997. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000151 -0.000002933 -0.000001222 2 9 -0.000000992 -0.000001320 -0.000000273 3 9 0.000001039 0.000002900 0.000000908 4 8 0.000000395 0.000000869 0.000000257 5 7 -0.000002035 0.000000930 0.000000683 6 7 -0.000001897 0.000001277 0.000001299 7 7 -0.000003226 0.000002148 0.000001608 8 7 0.000000588 -0.000000989 -0.000000681 9 7 0.000001227 0.000001203 0.000000105 10 6 -0.000002615 0.000002237 0.000001744 11 6 -0.000002384 0.000001317 0.000001158 12 6 -0.000001518 -0.000000395 0.000000269 13 6 -0.000000068 -0.000000039 -0.000000002 14 6 0.000000547 -0.000001130 -0.000000573 15 6 0.000001886 -0.000000887 -0.000000895 16 6 0.000000369 -0.000001467 -0.000000788 17 6 0.000000129 -0.000002578 -0.000001119 18 6 0.000000424 -0.000001526 -0.000000643 19 6 0.000001278 0.000000758 0.000000119 20 6 0.000000652 -0.000000925 -0.000000532 21 6 0.000000188 -0.000001446 -0.000000658 22 6 0.000000321 -0.000000893 -0.000000485 23 6 0.000000909 0.000000206 -0.000000210 24 6 0.000001399 0.000000735 -0.000000118 25 6 0.000001196 0.000000211 -0.000000284 26 6 -0.000000002 0.000000405 0.000000183 27 6 0.000000502 0.000001511 0.000000459 28 6 0.000000529 0.000001845 0.000000642 29 6 0.000000090 0.000001170 0.000000462 30 6 -0.000000459 0.000000098 0.000000139 31 6 -0.000000462 -0.000000278 0.000000067 32 1 -0.000002799 0.000002944 0.000002020 33 1 -0.000002522 0.000000756 0.000001167 34 1 0.000000524 0.000000560 0.000000085 35 1 0.000000123 -0.000001753 -0.000000746 36 1 0.000000044 -0.000003283 -0.000001371 37 1 -0.000000282 -0.000002291 -0.000000870 38 1 0.000000031 -0.000001320 -0.000000542 39 1 0.000001853 0.000001576 0.000000133 40 1 0.000001539 0.000000594 -0.000000200 41 1 0.000000866 0.000002044 0.000000592 42 1 0.000000118 0.000001502 0.000000583 43 1 -0.000000820 -0.000000468 0.000000029 44 1 -0.000001839 -0.000000887 0.000000137 45 1 -0.000001470 -0.000000559 0.000000199 46 1 0.000002239 -0.000000187 -0.000000725 47 1 0.000002285 -0.000001627 -0.000001315 48 1 0.000001951 -0.000000615 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000000253 RMS 0.000000050 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= -1.77D-11 DEPred=-9.58D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.18395843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68855 0.31145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 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R50 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 -0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 -0.00000 0.00000 -0.00000 1.92736 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 1.90981 0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 0.00000 0.00000 -0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 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0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 0.00000 -0.00000 2.10275 A56 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 -0.00000 0.00000 -0.00000 0.00000 2.09132 A59 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 -0.00000 0.00000 2.08662 A61 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A62 2.10286 0.00000 -0.00000 0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 -0.00000 0.00000 -0.00000 2.08369 A65 2.09474 0.00000 -0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 0.00000 0.00000 -0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 0.00000 2.04667 A69 2.08792 0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 -0.00000 -0.00000 -0.00000 -0.00000 2.06797 A73 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0.00505 D25 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D26 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 -0.00000 0.00000 0.00000 -3.12765 D28 0.01258 -0.00000 -0.00000 0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D30 0.94802 0.00000 0.00000 0.00000 0.00000 0.94803 D31 3.07503 0.00000 0.00000 0.00000 0.00000 3.07504 D32 -1.09253 0.00000 0.00000 0.00000 0.00000 -1.09253 D33 3.06865 -0.00000 0.00000 0.00000 0.00000 3.06865 D34 -1.08752 0.00000 0.00000 0.00000 0.00000 -1.08752 D35 1.02810 -0.00000 0.00000 0.00000 0.00000 1.02810 D36 -1.10939 -0.00000 0.00000 0.00000 0.00000 -1.10938 D37 1.01763 0.00000 0.00000 0.00000 0.00000 1.01763 D38 3.13324 -0.00000 0.00000 0.00000 0.00000 3.13325 D39 -1.00986 -0.00000 0.00000 -0.00000 -0.00000 -1.00986 D40 1.11321 -0.00000 0.00000 -0.00000 -0.00000 1.11321 D41 -3.10521 -0.00000 0.00000 -0.00000 -0.00000 -3.10521 D42 -3.12551 -0.00000 0.00000 -0.00000 -0.00000 -3.12551 D43 -1.00245 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0.00000 -0.00000 -0.00000 -0.01134 D80 3.11192 0.00000 0.00000 0.00000 0.00000 3.11193 D81 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D82 0.00121 0.00000 0.00000 0.00000 0.00000 0.00122 D83 0.00793 0.00000 -0.00000 0.00000 0.00000 0.00793 D84 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 -0.00000 -0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 -0.00000 -0.00000 -0.00000 0.01585 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 0.00000 -0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 -0.00000 0.00000 0.00000 0.00629 D92 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D94 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D97 -0.00019 0.00000 0.00000 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0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.599808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947452 6.664912 2 9 0 -2.011505 10.803144 2.889740 3 9 0 2.350429 9.529466 -0.057392 4 8 0 1.107021 8.410673 4.442213 5 7 0 1.134176 11.170690 5.057507 6 7 0 2.182722 10.901410 5.860916 7 7 0 2.701754 12.555590 4.412713 8 7 0 -0.483066 7.355951 6.490668 9 7 0 3.712699 4.225018 12.039371 10 6 0 3.095496 11.756017 5.439320 11 6 0 1.462227 12.152975 4.199067 12 6 0 -0.086746 10.392941 5.137923 13 6 0 -0.044995 9.172809 4.182696 14 6 0 -1.330249 8.307956 4.366113 15 6 0 -1.303585 7.079378 3.446955 16 6 0 -1.463254 7.860834 5.798742 17 6 0 -2.194711 7.255924 8.035813 18 6 0 -0.876005 7.013142 7.769666 19 6 0 2.938089 4.698307 11.320502 20 6 0 0.107473 6.424448 8.696817 21 6 0 -0.142997 6.372019 10.074295 22 6 0 0.779601 5.803831 10.938403 23 6 0 1.975772 5.285779 10.427673 24 6 0 2.242413 5.340255 9.055335 25 6 0 1.310181 5.907533 8.199280 26 6 0 0.061077 9.664470 2.744107 27 6 0 1.175289 9.353173 1.965814 28 6 0 1.265836 9.842496 0.671814 29 6 0 0.286638 10.641022 0.103427 30 6 0 -0.829850 10.957623 0.870887 31 6 0 -0.920230 10.467507 2.162853 32 1 0 4.075919 11.808786 5.890960 33 1 0 0.774578 12.537121 3.457957 34 1 0 0.973774 7.975257 5.303784 35 1 0 -2.195503 8.928249 4.118767 36 1 0 -2.751228 7.051409 8.938365 37 1 0 -1.057095 6.792569 10.479341 38 1 0 0.584394 5.766375 12.004037 39 1 0 3.171409 4.937505 8.667885 40 1 0 1.505823 5.947219 7.134017 41 1 0 1.965603 8.736363 2.373613 42 1 0 0.400003 11.002652 -0.911410 43 1 0 -1.629124 11.578437 0.483688 44 1 0 -0.935012 11.038169 4.903698 45 1 0 -0.171302 10.052913 6.171594 46 1 0 -0.415656 6.478941 3.655543 47 1 0 -2.191452 6.465196 3.611185 48 1 0 -1.283126 7.386016 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828288 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660532 4.226026 4.800438 0.000000 5 N 5.455308 3.837918 5.507729 2.827899 0.000000 6 N 5.987603 5.140923 6.077559 3.061637 1.348119 7 N 7.641826 5.254077 5.409500 4.441214 2.188838 8 N 2.555509 5.214014 7.458548 2.799461 4.384250 9 N 9.343829 12.639383 13.278727 9.056825 10.180253 10 C 7.260398 5.787036 5.977165 4.017409 2.082106 11 C 6.584073 3.950088 5.078302 3.766976 1.345147 12 C 4.072507 2.987858 5.803164 2.416294 1.449831 13 C 4.022191 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723261 3.831198 5.624517 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957839 4.272144 17 C 1.716959 6.252872 9.556529 5.014862 5.939460 18 C 2.539534 6.282289 8.832020 4.117939 5.355542 19 C 8.188716 11.525853 12.375052 8.027785 9.185366 20 C 3.984517 7.575302 9.555530 4.800608 6.068402 21 C 4.696665 8.645463 10.901272 6.118742 7.058794 22 C 6.071687 9.877469 11.715603 7.007376 7.969557 23 C 6.755367 10.156778 11.317500 6.807747 8.011188 24 C 6.293535 9.271113 10.030102 5.656631 7.155752 25 C 4.977567 7.949329 9.075965 4.519131 6.132091 26 C 5.240829 2.369259 3.620463 2.355752 2.961766 27 C 6.417440 3.621010 2.346358 2.650570 3.586590 28 C 7.575752 4.072224 1.343901 4.036242 4.584293 29 C 7.801857 3.615423 2.349607 4.946973 5.053888 30 C 6.868949 2.344342 3.607701 4.795079 4.629318 31 C 5.549089 1.353477 4.062834 3.679102 3.618573 32 H 8.065741 6.861149 6.599660 4.739240 3.123406 33 H 6.731982 3.330436 4.887430 4.255214 2.134246 34 H 4.165589 4.768275 5.749170 0.974499 3.208920 35 H 2.834426 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156017 10.634440 6.078574 6.864830 37 H 4.417730 8.636994 11.407215 6.614270 7.305196 38 H 6.771102 10.732109 12.757657 8.027867 8.818342 39 H 7.120635 9.729095 9.893966 5.846444 7.485836 40 H 4.918531 7.346121 8.078503 3.670621 5.633352 41 H 6.582506 4.511691 2.585901 2.263260 3.717595 42 H 8.834315 4.505986 2.589167 5.989950 6.016246 43 H 7.291843 2.556634 4.508647 5.761175 5.359282 44 H 4.094802 2.295670 6.138625 3.359554 2.079124 45 H 3.531326 3.836635 6.740430 2.705886 2.048142 46 H 4.207388 4.672464 5.544620 2.582438 5.136146 47 H 3.481051 4.401211 6.593700 3.918598 5.940818 48 H 4.619227 3.528221 4.881587 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480322 6.441834 0.000000 9 N 9.224334 11.339592 7.628584 0.000000 10 C 1.319565 1.359512 5.768190 10.032823 0.000000 11 C 2.201651 1.320671 5.661010 11.374862 2.088868 12 C 2.435517 3.602599 3.348177 10.005450 3.474979 13 C 3.281342 4.363571 2.969783 10.016398 4.256143 14 C 4.615344 5.856758 2.477451 10.048910 5.712102 15 C 5.708719 6.853053 3.164480 10.350849 6.722528 16 C 4.747853 6.427217 1.301705 8.885668 6.006982 17 C 6.097677 8.073952 2.308074 7.753215 7.414775 18 C 5.302618 7.401907 1.381215 6.860045 6.610460 19 C 8.297960 10.464718 6.488041 1.157927 9.188272 20 C 5.691413 7.916739 2.466481 5.385890 6.925690 21 C 6.608851 8.853399 3.731777 4.830893 7.807577 22 C 7.330411 9.584653 4.877064 3.508254 8.428036 23 C 7.241091 9.463453 5.082471 2.596093 8.246297 24 C 6.413604 8.592206 4.250739 3.508556 7.413859 25 C 5.582838 7.776326 2.869322 4.832106 6.708911 26 C 3.968110 4.256289 4.434193 11.372067 4.565790 27 C 4.310891 4.309628 5.216640 11.585032 4.639623 28 C 5.374827 4.839119 6.565107 12.913735 5.453287 29 C 6.067258 5.297953 7.223640 13.977473 6.132263 30 C 5.829163 5.250739 6.683878 13.809335 6.075883 31 C 4.846881 4.747708 5.348165 12.568942 5.340557 32 H 2.099626 2.152036 6.400916 9.769771 1.080737 33 H 3.229959 2.150793 6.133801 12.303019 3.150014 34 H 3.214704 4.975880 1.978538 8.181328 4.337536 35 H 5.108552 6.101405 3.321216 10.943637 6.142866 36 H 6.974027 8.972879 3.350899 7.706300 8.280146 37 H 6.979171 9.173077 4.068958 5.637104 8.202538 38 H 8.164629 10.402157 5.836392 3.487595 9.234552 39 H 6.665189 8.738552 4.893296 3.488201 7.544634 40 H 5.159747 7.246124 2.520735 5.647900 6.256292 41 H 4.110457 4.391623 4.985144 10.808860 4.448992 42 H 7.003766 6.004661 8.298734 14.987761 6.940102 43 H 6.625943 5.928623 7.431463 14.701757 6.849223 44 H 3.264235 3.971108 4.035029 10.905874 4.128824 45 H 2.521487 4.196607 2.733607 9.136773 3.756162 46 H 5.583321 6.871479 2.968438 9.613119 6.584647 47 H 6.623797 7.853586 3.464600 10.531463 7.699784 48 H 6.029632 6.830789 4.169474 11.308894 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216295 4.762579 4.810638 3.914175 4.677916 18 C 6.680897 4.355690 4.268616 3.669748 4.344311 19 C 10.414657 8.933240 8.936903 8.922545 9.254947 20 C 7.408180 5.334077 5.287156 4.936562 5.475497 21 C 8.397291 6.367004 6.524183 6.143351 6.765276 22 C 9.284194 7.446882 7.594047 7.342827 7.879625 23 C 9.285345 7.636657 7.628383 7.536964 7.918434 24 C 8.402688 6.804464 6.607822 6.599997 6.859488 25 C 7.418245 5.607334 5.350839 5.237086 5.548837 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592861 3.568771 2.536965 3.623760 3.675423 28 C 4.221185 4.698788 3.806975 4.768891 4.683818 29 C 4.521314 5.054415 4.348111 5.121330 5.137441 30 C 4.214174 4.367913 3.843128 4.414492 4.679886 31 C 3.558521 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537731 4.810496 5.840021 34 H 4.348829 2.645261 1.931025 2.509668 3.071934 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138803 5.719148 5.868596 4.950109 5.679088 37 H 8.632657 6.514215 6.807174 6.304170 7.042547 38 H 10.123083 8.306568 8.554139 8.274260 8.860706 39 H 8.657635 7.268974 6.957009 7.080262 7.202174 40 H 6.864928 5.126901 4.638940 4.612773 4.771686 41 H 3.906265 3.820707 2.739667 3.875078 3.819064 42 H 5.344955 6.099435 5.431046 6.173120 6.106524 43 H 4.867298 5.044426 4.688195 5.085135 5.397079 44 H 2.736064 1.091209 2.188959 2.810564 4.234381 45 H 3.312030 1.091442 2.178590 2.765464 4.188990 46 H 6.001377 4.198217 2.769875 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722142 1.400446 26 C 3.861022 6.236331 5.758811 10.319618 6.777510 27 C 4.886750 7.252602 6.585457 10.596482 7.417821 28 C 6.136800 8.537812 7.935504 11.943772 8.799178 29 C 6.574815 8.974338 8.560635 12.967993 9.573816 30 C 5.854491 8.179339 7.946962 12.750328 9.092493 31 C 4.506586 6.813973 6.585662 11.490554 7.752109 32 H 6.802740 8.040506 7.144878 9.018509 7.253447 33 H 5.688131 7.593713 7.199277 11.311384 8.078085 34 H 2.489414 4.245081 3.229228 7.127260 3.829903 35 H 2.120821 4.259099 4.328715 9.803631 5.703618 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734903 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879611 4.636445 2.673580 3.405810 40 H 3.776282 4.027393 2.685768 4.597589 2.150692 41 H 4.924949 7.180559 6.337319 9.863998 6.984304 42 H 7.639954 10.041081 9.638748 13.993081 10.647232 43 H 6.488289 8.720012 8.631024 13.624690 9.850627 44 H 3.342994 5.069751 4.941467 9.816830 6.063081 45 H 2.571647 3.923346 3.505801 8.053035 4.429472 46 H 2.756881 4.791190 4.174122 8.553939 5.068636 47 H 2.695085 4.494730 4.395863 9.426965 5.581252 48 H 3.437677 5.711744 5.399181 10.229345 6.521013 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086655 9.048545 7.955417 6.740456 27 C 8.739143 9.657213 9.422713 8.216056 7.123674 28 C 10.121051 11.043102 10.790944 9.565945 8.494037 29 C 10.854823 11.875948 11.752525 10.585832 9.433790 30 C 10.305448 11.423956 11.461827 10.391285 9.153605 31 C 8.942485 10.082142 10.175676 9.154088 7.887113 32 H 8.053445 8.508929 8.218394 7.430808 6.913931 33 H 9.089904 10.064507 10.129253 9.234720 8.168137 34 H 5.155126 6.041666 5.872948 4.756765 3.573870 35 H 6.798192 8.069738 8.394607 7.545761 6.169695 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130278 8.762107 7.500372 6.509244 42 H 11.934124 12.945652 12.796112 11.610048 10.478232 43 H 11.013406 12.183969 12.307545 11.286135 10.016438 44 H 7.009660 8.170427 8.489815 7.732939 6.498091 45 H 5.364779 6.456112 6.741639 6.029189 4.846697 46 H 6.425430 7.411104 7.280406 6.125332 4.893932 47 H 6.780609 7.934273 8.075970 7.110797 5.798538 48 H 7.825699 8.926548 8.915967 7.805398 6.523566 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463558 6.245186 7.015544 7.070514 33 H 3.044797 3.539010 3.907037 3.884089 3.429567 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969729 5.021710 4.065967 36 H 7.287385 8.326591 9.605355 10.008501 9.167028 37 H 8.326582 9.166263 10.530226 11.147906 10.474812 38 H 10.060582 10.676151 12.062273 12.863723 12.365119 39 H 8.192039 8.270452 9.572216 10.686531 10.632266 40 H 5.930982 6.198395 7.549228 8.540925 8.353820 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969180 4.034985 45 H 3.457247 4.471189 5.688342 6.113774 5.417535 46 H 3.347475 3.694252 4.800371 5.516672 5.290034 47 H 4.007626 4.731025 5.656757 5.990227 5.435539 48 H 2.667861 3.178202 3.938772 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966289 4.925176 0.000000 35 H 2.796647 7.125229 4.720382 3.515221 0.000000 36 H 7.805758 8.861673 8.518170 5.285765 5.201912 37 H 9.093287 8.518421 9.254984 5.684150 6.805439 38 H 11.009698 9.277456 10.904800 7.065704 8.938835 39 H 9.467728 7.466188 9.520626 5.037332 8.088527 40 H 7.143613 6.519858 7.581223 2.783122 5.628329 41 H 3.371841 5.124935 4.127967 3.185736 4.516324 42 H 3.388286 7.773960 4.646103 6.937072 6.028472 43 H 2.134547 7.863788 3.942478 6.556776 4.534102 44 H 2.799661 5.165071 2.694386 3.631111 2.580062 45 H 4.099121 4.604425 3.798658 2.526053 3.094569 46 H 4.288517 7.319740 6.177155 2.624153 3.062930 47 H 4.442090 8.545833 6.759370 3.894077 2.514813 48 H 3.111743 7.776603 5.647112 3.725565 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257332 8.866672 10.172200 7.450044 5.536440 42 H 11.070711 12.230991 13.937768 11.671744 9.566041 43 H 9.655810 11.097064 13.091913 11.581372 9.260960 44 H 5.955791 7.009125 8.973028 8.261350 6.070402 45 H 4.829085 5.474591 7.277560 6.600953 4.538252 46 H 5.804379 6.861051 8.438318 6.353475 4.009313 47 H 5.388492 6.968896 8.867562 7.527572 5.133078 48 H 6.710694 8.105472 9.918255 8.070919 5.680740 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966490 4.506680 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522740 6.479685 6.126829 4.755437 4.377613 47 H 4.896007 6.910717 6.020189 4.915416 4.848548 48 H 3.518282 5.183662 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930305131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000028 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2273 1361. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000053 -0.000002973 -0.000001236 2 9 -0.000001006 -0.000001305 -0.000000266 3 9 0.000001009 0.000002902 0.000000922 4 8 0.000000425 0.000000875 0.000000240 5 7 -0.000002114 0.000000703 0.000000886 6 7 -0.000002059 0.000001474 0.000001221 7 7 -0.000002954 0.000002188 0.000001707 8 7 0.000000655 -0.000000806 -0.000000557 9 7 0.000001345 0.000001264 0.000000207 10 6 -0.000002568 0.000002176 0.000001610 11 6 -0.000002454 0.000001210 0.000001204 12 6 -0.000001376 -0.000000230 0.000000283 13 6 -0.000000086 -0.000000076 0.000000078 14 6 0.000000549 -0.000001049 -0.000000595 15 6 0.000001812 -0.000000899 -0.000000888 16 6 0.000000406 -0.000001571 -0.000000764 17 6 0.000000143 -0.000002674 -0.000001145 18 6 0.000000414 -0.000001513 -0.000000763 19 6 0.000000894 0.000000874 -0.000000233 20 6 0.000000585 -0.000000927 -0.000000556 21 6 0.000000209 -0.000001434 -0.000000566 22 6 0.000000505 -0.000000930 -0.000000499 23 6 0.000001058 0.000000164 -0.000000101 24 6 0.000001348 0.000000714 0.000000034 25 6 0.000001294 0.000000083 -0.000000285 26 6 0.000000004 0.000000391 0.000000158 27 6 0.000000479 0.000001460 0.000000486 28 6 0.000000566 0.000001848 0.000000549 29 6 0.000000067 0.000001193 0.000000493 30 6 -0.000000428 0.000000112 0.000000171 31 6 -0.000000468 -0.000000254 -0.000000032 32 1 -0.000002811 0.000002935 0.000002007 33 1 -0.000002599 0.000000829 0.000001064 34 1 0.000000492 0.000000562 0.000000064 35 1 0.000000126 -0.000001761 -0.000000752 36 1 0.000000024 -0.000003311 -0.000001367 37 1 -0.000000282 -0.000002251 -0.000000858 38 1 0.000000042 -0.000001249 -0.000000566 39 1 0.000001811 0.000001570 0.000000118 40 1 0.000001522 0.000000551 -0.000000211 41 1 0.000000859 0.000002014 0.000000602 42 1 0.000000132 0.000001514 0.000000593 43 1 -0.000000806 -0.000000450 0.000000049 44 1 -0.000001847 -0.000000916 0.000000166 45 1 -0.000001501 -0.000000586 0.000000169 46 1 0.000002276 -0.000000198 -0.000000715 47 1 0.000002307 -0.000001626 -0.000001320 48 1 0.000001949 -0.000000617 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 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 0.000000284 RMS 0.000000044 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 2.23D-11 DEPred=-1.60D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.08120760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56826 0.43174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86864 -0.00000 -0.00000 0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 0.00000 1.90236 A17 1.85969 0.00000 -0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93811 0.00000 -0.00000 0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 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 1.90981 -0.00000 -0.00000 0.00000 -0.00000 1.90981 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 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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=-7.016832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.947443 6.664908 2 9 0 -2.011505 10.803146 2.889742 3 9 0 2.350428 9.529470 -0.057392 4 8 0 1.107019 8.410670 4.442211 5 7 0 1.134176 11.170684 5.057511 6 7 0 2.182722 10.901402 5.860920 7 7 0 2.701758 12.555583 4.412718 8 7 0 -0.483067 7.355949 6.490665 9 7 0 3.712705 4.225036 12.039373 10 6 0 3.095498 11.756007 5.439325 11 6 0 1.462230 12.152970 4.199072 12 6 0 -0.086747 10.392937 5.137925 13 6 0 -0.044997 9.172806 4.182695 14 6 0 -1.330251 8.307954 4.366111 15 6 0 -1.303587 7.079377 3.446950 16 6 0 -1.463257 7.860830 5.798739 17 6 0 -2.194713 7.255916 8.035809 18 6 0 -0.876007 7.013138 7.769662 19 6 0 2.938093 4.698320 11.320504 20 6 0 0.107472 6.424448 8.696815 21 6 0 -0.142994 6.372029 10.074294 22 6 0 0.779606 5.803845 10.938403 23 6 0 1.975775 5.285787 10.427673 24 6 0 2.242411 5.340254 9.055335 25 6 0 1.310178 5.907527 8.199278 26 6 0 0.061077 9.664470 2.744107 27 6 0 1.175287 9.353174 1.965813 28 6 0 1.265836 9.842500 0.671814 29 6 0 0.286639 10.641029 0.103430 30 6 0 -0.829849 10.957629 0.870890 31 6 0 -0.920230 10.467510 2.162855 32 1 0 4.075920 11.808774 5.890965 33 1 0 0.774581 12.537118 3.457963 34 1 0 0.973772 7.975253 5.303782 35 1 0 -2.195504 8.928248 4.118765 36 1 0 -2.751231 7.051398 8.938360 37 1 0 -1.057090 6.792583 10.479340 38 1 0 0.584402 5.766397 12.004039 39 1 0 3.171406 4.937499 8.667885 40 1 0 1.505817 5.947206 7.134014 41 1 0 1.965601 8.736362 2.373611 42 1 0 0.400004 11.002661 -0.911406 43 1 0 -1.629123 11.578446 0.483693 44 1 0 -0.935011 11.038167 4.903700 45 1 0 -0.171303 10.052907 6.171595 46 1 0 -0.415659 6.478940 3.655538 47 1 0 -2.191454 6.465196 3.611179 48 1 0 -1.283128 7.386017 2.398779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828290 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660533 4.226026 4.800438 0.000000 5 N 5.455311 3.837918 5.507729 2.827899 0.000000 6 N 5.987605 5.140923 6.077560 3.061636 1.348119 7 N 7.641829 5.254078 5.409498 4.441212 2.188838 8 N 2.555509 5.214013 7.458548 2.799460 4.384246 9 N 9.343828 12.639377 13.278725 9.056821 10.180238 10 C 7.260401 5.787037 5.977164 4.017408 2.082106 11 C 6.584076 3.950089 5.078300 3.766975 1.345147 12 C 4.072510 2.987858 5.803164 2.416294 1.449831 13 C 4.022192 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840138 15 C 3.723260 3.831199 5.624517 2.928123 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272144 17 C 1.716959 6.252872 9.556530 5.014862 5.939459 18 C 2.539534 6.282288 8.832020 4.117939 5.355538 19 C 8.188716 11.525848 12.375050 8.027782 9.185352 20 C 3.984517 7.575299 9.555530 4.800607 6.068395 21 C 4.696665 8.645457 10.901268 6.118738 7.058780 22 C 6.071687 9.877462 11.715600 7.007372 7.969541 23 C 6.755366 10.156774 11.317499 6.807745 8.011176 24 C 6.293535 9.271112 10.030104 5.656632 7.155746 25 C 4.977567 7.949329 9.075968 4.519132 6.132088 26 C 5.240830 2.369259 3.620463 2.355752 2.961766 27 C 6.417441 3.621010 2.346358 2.650569 3.586590 28 C 7.575753 4.072224 1.343901 4.036242 4.584293 29 C 7.801858 3.615423 2.349607 4.946973 5.053887 30 C 6.868950 2.344342 3.607701 4.795079 4.629317 31 C 5.549090 1.353477 4.062834 3.679102 3.618573 32 H 8.065743 6.861150 6.599659 4.739238 3.123406 33 H 6.731986 3.330437 4.887428 4.255213 2.134246 34 H 4.165590 4.768275 5.749170 0.974499 3.208919 35 H 2.834426 2.249355 6.202198 3.358447 4.122686 36 H 2.452827 7.156018 10.634440 6.078575 6.864830 37 H 4.417730 8.636985 11.407210 6.614265 7.305179 38 H 6.771102 10.732100 12.757651 8.027861 8.818323 39 H 7.120635 9.729096 9.893970 5.846446 7.485833 40 H 4.918530 7.346125 8.078508 3.670627 5.633357 41 H 6.582506 4.511691 2.585901 2.263259 3.717595 42 H 8.834316 4.505986 2.589167 5.989950 6.016246 43 H 7.291845 2.556634 4.508647 5.761175 5.359282 44 H 4.094806 2.295670 6.138624 3.359554 2.079124 45 H 3.531329 3.836634 6.740430 2.705886 2.048142 46 H 4.207387 4.672465 5.544620 2.582437 5.136145 47 H 3.481049 4.401212 6.593701 3.918598 5.940818 48 H 4.619226 3.528222 4.881588 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480317 6.441829 0.000000 9 N 9.224315 11.339572 7.628583 0.000000 10 C 1.319565 1.359512 5.768185 10.032801 0.000000 11 C 2.201651 1.320671 5.661006 11.374844 2.088868 12 C 2.435517 3.602599 3.348174 10.005439 3.474979 13 C 3.281342 4.363570 2.969781 10.016393 4.256142 14 C 4.615344 5.856758 2.477451 10.048909 5.712101 15 C 5.708719 6.853052 3.164482 10.350854 6.722527 16 C 4.747852 6.427216 1.301705 8.885667 6.006981 17 C 6.097676 8.073951 2.308075 7.753215 7.414775 18 C 5.302613 7.401903 1.381215 6.860045 6.610456 19 C 8.297943 10.464699 6.488041 1.157927 9.188252 20 C 5.691404 7.916730 2.466481 5.385890 6.925681 21 C 6.608835 8.853383 3.731776 4.830892 7.807560 22 C 7.330393 9.584634 4.877063 3.508253 8.428016 23 C 7.241076 9.463438 5.082470 2.596093 8.246280 24 C 6.413596 8.592197 4.250740 3.508555 7.413850 25 C 5.582834 7.776322 2.869323 4.832105 6.708907 26 C 3.968110 4.256289 4.434192 11.372062 4.565790 27 C 4.310892 4.309627 5.216640 11.585029 4.639623 28 C 5.374827 4.839117 6.565106 12.913732 5.453286 29 C 6.067258 5.297951 7.223640 13.977469 6.132263 30 C 5.829163 5.250738 6.683878 13.809330 6.075882 31 C 4.846881 4.747708 5.348165 12.568937 5.340557 32 H 2.099626 2.152036 6.400911 9.769746 1.080737 33 H 3.229959 2.150793 6.133798 12.303003 3.150014 34 H 3.214702 4.975877 1.978538 8.181324 4.337533 35 H 5.108552 6.101405 3.321216 10.943636 6.142866 36 H 6.974027 8.972879 3.350899 7.706300 8.280146 37 H 6.979152 9.173058 4.068957 5.637104 8.202518 38 H 8.164607 10.402134 5.836391 3.487595 9.234528 39 H 6.665184 8.738547 4.893297 3.488201 7.544628 40 H 5.159750 7.246128 2.520738 5.647900 6.256295 41 H 4.110458 4.391621 4.985143 10.808857 4.448992 42 H 7.003766 6.004660 8.298734 14.987758 6.940101 43 H 6.625942 5.928622 7.431462 14.701751 6.849223 44 H 3.264235 3.971109 4.035026 10.905863 4.128824 45 H 2.521487 4.196607 2.733602 9.136761 3.756162 46 H 5.583320 6.871477 2.968440 9.613125 6.584645 47 H 6.623796 7.853586 3.464602 10.531470 7.699783 48 H 6.029632 6.830789 4.169476 11.308899 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483360 17 C 7.216295 4.762579 4.810638 3.914175 4.677916 18 C 6.680893 4.355687 4.268615 3.669748 4.344313 19 C 10.414641 8.933230 8.936899 8.922544 9.254951 20 C 7.408173 5.334072 5.287154 4.936562 5.475500 21 C 8.397277 6.366994 6.524178 6.143350 6.765280 22 C 9.284177 7.446871 7.594041 7.342825 7.879628 23 C 9.285332 7.636649 7.628380 7.536964 7.918438 24 C 8.402682 6.804460 6.607821 6.599998 6.859492 25 C 7.418243 5.607333 5.350840 5.237087 5.548840 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592860 3.568771 2.536965 3.623760 3.675423 28 C 4.221183 4.698787 3.806975 4.768891 4.683819 29 C 4.521313 5.054415 4.348111 5.121330 5.137442 30 C 4.214174 4.367913 3.843129 4.414493 4.679888 31 C 3.558521 3.090517 2.553830 3.112256 3.643530 32 H 3.132467 4.460881 5.181551 6.618731 7.568323 33 H 1.081515 2.856865 3.537731 4.810497 5.840021 34 H 4.348826 2.645260 1.931025 2.509669 3.071935 35 H 4.876915 2.762401 2.165313 1.092981 2.159902 36 H 8.138804 5.719149 5.868596 4.950109 5.679088 37 H 8.632640 6.514202 6.807167 6.304168 7.042550 38 H 10.123063 8.306553 8.554132 8.274258 8.860710 39 H 8.657631 7.268973 6.957010 7.080264 7.202177 40 H 6.864932 5.126905 4.638944 4.612776 4.771688 41 H 3.906265 3.820707 2.739666 3.875077 3.819063 42 H 5.344953 6.099434 5.431047 6.173120 6.106526 43 H 4.867297 5.044426 4.688195 5.085136 5.397081 44 H 2.736065 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178590 2.765464 4.188990 46 H 6.001376 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024274 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789797 24 C 5.539918 4.939359 3.765106 2.455004 2.421152 25 C 4.155709 3.758874 2.487237 3.722142 1.400446 26 C 3.861022 6.236331 5.758810 10.319615 6.777509 27 C 4.886750 7.252603 6.585457 10.596479 7.417820 28 C 6.136801 8.537812 7.935504 11.943769 8.799177 29 C 6.574815 8.974338 8.560634 12.967989 9.573815 30 C 5.854491 8.179339 7.946961 12.750324 9.092491 31 C 4.506586 6.813974 6.585661 11.490550 7.752107 32 H 6.802739 8.040505 7.144873 9.018486 7.253437 33 H 5.688131 7.593714 7.199275 11.311370 8.078079 34 H 2.489415 4.245082 3.229228 7.127257 3.829902 35 H 2.120821 4.259099 4.328715 9.803629 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818106 2.734905 2.724663 4.588571 2.160815 38 H 6.861872 5.068431 4.649419 2.673550 3.405616 39 H 6.185301 5.879610 4.636445 2.673580 3.405810 40 H 3.776283 4.027392 2.685768 4.597589 2.150692 41 H 4.924949 7.180559 6.337318 9.863996 6.984304 42 H 7.639954 10.041082 9.638747 13.993078 10.647231 43 H 6.488289 8.720012 8.631023 13.624685 9.850626 44 H 3.342994 5.069751 4.941465 9.816820 6.063076 45 H 2.571647 3.923346 3.505798 8.053024 4.429466 46 H 2.756881 4.791190 4.174124 8.553944 5.068640 47 H 2.695085 4.494730 4.395865 9.426971 5.581256 48 H 3.437677 5.711744 5.399182 10.229349 6.521015 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038250 9.086650 9.048542 7.955417 6.740457 27 C 8.739139 9.657208 9.422711 8.216057 7.123676 28 C 10.121048 11.043098 10.790942 9.565946 8.494039 29 C 10.854819 11.875943 11.752523 10.585833 9.433792 30 C 10.305443 11.423951 11.461824 10.391285 9.153607 31 C 8.942480 10.082136 10.175673 9.154088 7.887114 32 H 8.053427 8.508907 8.218375 7.430797 6.913925 33 H 9.089891 10.064492 10.129241 9.234715 8.168135 34 H 5.155122 6.041662 5.872946 4.756765 3.573872 35 H 6.798190 8.069736 8.394606 7.545761 6.169696 36 H 2.924857 4.245394 5.261180 5.279977 4.283657 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326870 9.130275 8.762105 7.500374 6.509246 42 H 11.934120 12.945647 12.796109 11.610049 10.478234 43 H 11.013400 12.183963 12.307541 11.286135 10.016439 44 H 7.009649 8.170415 8.489807 7.732935 6.498090 45 H 5.364767 6.456099 6.741629 6.029184 4.846695 46 H 6.425435 7.411109 7.280411 6.125336 4.893935 47 H 6.780614 7.934280 8.075976 7.110800 5.798541 48 H 7.825702 8.926551 8.915971 7.805402 6.523569 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463558 6.245186 7.015544 7.070514 33 H 3.044797 3.539008 3.907035 3.884088 3.429566 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969729 5.021710 4.065968 36 H 7.287385 8.326592 9.605356 10.008501 9.167029 37 H 8.326575 9.166257 10.530220 11.147899 10.474805 38 H 10.060575 10.676146 12.062267 12.863716 12.365112 39 H 8.192041 8.270455 9.572219 10.686534 10.632268 40 H 5.930987 6.198400 7.549234 8.540930 8.353825 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917541 4.969180 4.034985 45 H 3.457247 4.471189 5.688342 6.113774 5.417534 46 H 3.347475 3.694252 4.800371 5.516673 5.290035 47 H 4.007626 4.731025 5.656758 5.990229 5.435541 48 H 2.667862 3.178202 3.938773 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966286 4.925174 0.000000 35 H 2.796648 7.125229 4.720383 3.515221 0.000000 36 H 7.805758 8.861672 8.518171 5.285765 5.201913 37 H 9.093280 8.518401 9.254968 5.684145 6.805436 38 H 11.009690 9.277429 10.904781 7.065699 8.938832 39 H 9.467730 7.466180 9.520623 5.037333 8.088528 40 H 7.143618 6.519861 7.581227 2.783127 5.628332 41 H 3.371841 5.124934 4.127965 3.185736 4.516324 42 H 3.388286 7.773959 4.646101 6.937072 6.028472 43 H 2.134547 7.863788 3.942477 6.556776 4.534102 44 H 2.799661 5.165072 2.694387 3.631110 2.580063 45 H 4.099120 4.604425 3.798659 2.526053 3.094569 46 H 4.288518 7.319737 6.177154 2.624153 3.062930 47 H 4.442092 8.545832 6.759371 3.894077 2.514813 48 H 3.111745 7.776602 5.647113 3.725565 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304716 0.000000 38 H 4.709146 2.464196 0.000000 39 H 6.294390 4.960129 4.302276 0.000000 40 H 4.753669 4.298181 4.959722 2.479204 0.000000 41 H 8.257332 8.866666 10.172195 7.450047 5.536446 42 H 11.070712 12.230984 13.937761 11.671747 9.566046 43 H 9.655811 11.097056 13.091905 11.581374 9.260965 44 H 5.955792 7.009111 8.973014 8.261349 6.070406 45 H 4.829086 5.474577 7.277544 6.600951 4.538255 46 H 5.804379 6.861055 8.438324 6.353479 4.009315 47 H 5.388491 6.968902 8.867569 7.527575 5.133079 48 H 6.710694 8.105474 9.918258 8.070922 5.680743 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966489 4.506679 0.000000 45 H 4.552399 7.169193 6.066691 1.778073 0.000000 46 H 3.522738 6.479687 6.126831 4.755438 4.377613 47 H 4.896006 6.910719 6.020192 4.915417 4.848547 48 H 3.518281 5.183665 4.622091 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722499 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932890528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000014 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000059 -0.000002918 -0.000001222 2 9 -0.000001001 -0.000001318 -0.000000270 3 9 0.000001034 0.000002898 0.000000919 4 8 0.000000429 0.000000879 0.000000242 5 7 -0.000002009 0.000000667 0.000000918 6 7 -0.000002103 0.000001459 0.000001105 7 7 -0.000002870 0.000002204 0.000001699 8 7 0.000000601 -0.000000960 -0.000000546 9 7 0.000001308 0.000001134 0.000000186 10 6 -0.000002633 0.000002249 0.000001710 11 6 -0.000002539 0.000001145 0.000001231 12 6 -0.000001366 -0.000000245 0.000000277 13 6 -0.000000080 -0.000000031 0.000000022 14 6 0.000000532 -0.000001109 -0.000000615 15 6 0.000001848 -0.000000873 -0.000000882 16 6 0.000000428 -0.000001545 -0.000000725 17 6 0.000000172 -0.000002609 -0.000001146 18 6 0.000000448 -0.000001491 -0.000000789 19 6 0.000000831 0.000001037 -0.000000301 20 6 0.000000608 -0.000000884 -0.000000597 21 6 0.000000195 -0.000001488 -0.000000558 22 6 0.000000587 -0.000001050 -0.000000560 23 6 0.000001083 0.000000103 -0.000000073 24 6 0.000001357 0.000000741 0.000000185 25 6 0.000001322 0.000000182 -0.000000264 26 6 -0.000000025 0.000000411 0.000000180 27 6 0.000000522 0.000001502 0.000000477 28 6 0.000000544 0.000001860 0.000000595 29 6 0.000000055 0.000001165 0.000000470 30 6 -0.000000447 0.000000078 0.000000157 31 6 -0.000000464 -0.000000257 0.000000008 32 1 -0.000002812 0.000002953 0.000002005 33 1 -0.000002609 0.000000822 0.000001034 34 1 0.000000498 0.000000554 0.000000099 35 1 0.000000120 -0.000001750 -0.000000759 36 1 0.000000024 -0.000003290 -0.000001357 37 1 -0.000000320 -0.000002288 -0.000000869 38 1 -0.000000006 -0.000001316 -0.000000592 39 1 0.000001804 0.000001620 0.000000115 40 1 0.000001537 0.000000616 -0.000000210 41 1 0.000000872 0.000002041 0.000000602 42 1 0.000000117 0.000001494 0.000000583 43 1 -0.000000816 -0.000000477 0.000000034 44 1 -0.000001868 -0.000000904 0.000000139 45 1 -0.000001481 -0.000000570 0.000000176 46 1 0.000002270 -0.000000199 -0.000000713 47 1 0.000002291 -0.000001628 -0.000001315 48 1 0.000001951 -0.000000614 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000075 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= 1.05D-11 DEPred=-7.02D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.28216538D-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: 0.41822 0.58178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000006 0.000004 NO Predicted change in Energy=-1.044920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947448 6.664911 2 9 0 -2.011505 10.803145 2.889739 3 9 0 2.350429 9.529465 -0.057391 4 8 0 1.107020 8.410674 4.442214 5 7 0 1.134176 11.170689 5.057508 6 7 0 2.182721 10.901410 5.860918 7 7 0 2.701756 12.555588 4.412713 8 7 0 -0.483066 7.355953 6.490668 9 7 0 3.712700 4.225021 12.039370 10 6 0 3.095496 11.756015 5.439321 11 6 0 1.462229 12.152973 4.199067 12 6 0 -0.086747 10.392941 5.137924 13 6 0 -0.044996 9.172809 4.182697 14 6 0 -1.330250 8.307957 4.366114 15 6 0 -1.303586 7.079379 3.446954 16 6 0 -1.463255 7.860834 5.798742 17 6 0 -2.194712 7.255920 8.035812 18 6 0 -0.876005 7.013141 7.769665 19 6 0 2.938090 4.698309 11.320501 20 6 0 0.107473 6.424448 8.696817 21 6 0 -0.142996 6.372020 10.074295 22 6 0 0.779602 5.803832 10.938403 23 6 0 1.975773 5.285781 10.427672 24 6 0 2.242413 5.340257 9.055335 25 6 0 1.310181 5.907533 8.199280 26 6 0 0.061077 9.664470 2.744107 27 6 0 1.175289 9.353173 1.965814 28 6 0 1.265836 9.842496 0.671814 29 6 0 0.286639 10.641022 0.103427 30 6 0 -0.829849 10.957623 0.870887 31 6 0 -0.920230 10.467508 2.162853 32 1 0 4.075919 11.808784 5.890961 33 1 0 0.774580 12.537120 3.457957 34 1 0 0.973773 7.975258 5.303785 35 1 0 -2.195504 8.928250 4.118767 36 1 0 -2.751229 7.051403 8.938364 37 1 0 -1.057095 6.792569 10.479341 38 1 0 0.584395 5.766376 12.004037 39 1 0 3.171409 4.937506 8.667885 40 1 0 1.505823 5.947219 7.134016 41 1 0 1.965602 8.736362 2.373613 42 1 0 0.400004 11.002652 -0.911410 43 1 0 -1.629124 11.578438 0.483688 44 1 0 -0.935012 11.038170 4.903697 45 1 0 -0.171303 10.052913 6.171595 46 1 0 -0.415658 6.478942 3.655542 47 1 0 -2.191453 6.465197 3.611185 48 1 0 -1.283128 7.386017 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828291 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660532 4.226026 4.800438 0.000000 5 N 5.455311 3.837919 5.507729 2.827899 0.000000 6 N 5.987605 5.140923 6.077560 3.061637 1.348119 7 N 7.641829 5.254078 5.409499 4.441213 2.188838 8 N 2.555509 5.214015 7.458547 2.799460 4.384249 9 N 9.343828 12.639382 13.278725 9.056823 10.180250 10 C 7.260401 5.787037 5.977164 4.017408 2.082106 11 C 6.584076 3.950089 5.078300 3.766975 1.345147 12 C 4.072510 2.987858 5.803164 2.416294 1.449831 13 C 4.022192 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723260 3.831197 5.624517 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272145 17 C 1.716959 6.252874 9.556529 5.014862 5.939462 18 C 2.539534 6.282290 8.832020 4.117939 5.355542 19 C 8.188716 11.525852 12.375049 8.027784 9.185364 20 C 3.984517 7.575302 9.555529 4.800608 6.068401 21 C 4.696665 8.645464 10.901270 6.118741 7.058793 22 C 6.071687 9.877469 11.715602 7.007375 7.969555 23 C 6.755366 10.156778 11.317499 6.807746 8.011186 24 C 6.293535 9.271113 10.030100 5.656631 7.155750 25 C 4.977567 7.949329 9.075964 4.519130 6.132090 26 C 5.240831 2.369259 3.620463 2.355752 2.961766 27 C 6.417441 3.621010 2.346358 2.650569 3.586590 28 C 7.575753 4.072224 1.343901 4.036242 4.584293 29 C 7.801858 3.615423 2.349607 4.946973 5.053888 30 C 6.868950 2.344342 3.607701 4.795079 4.629318 31 C 5.549091 1.353477 4.062833 3.679102 3.618574 32 H 8.065744 6.861150 6.599659 4.739239 3.123406 33 H 6.731986 3.330437 4.887428 4.255213 2.134246 34 H 4.165589 4.768275 5.749170 0.974499 3.208920 35 H 2.834426 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156020 10.634440 6.078575 6.864833 37 H 4.417731 8.636994 11.407214 6.614269 7.305195 38 H 6.771102 10.732109 12.757655 8.027865 8.818340 39 H 7.120635 9.729095 9.893965 5.846443 7.485834 40 H 4.918531 7.346122 8.078501 3.670621 5.633352 41 H 6.582506 4.511691 2.585901 2.263259 3.717595 42 H 8.834316 4.505986 2.589167 5.989950 6.016247 43 H 7.291845 2.556634 4.508647 5.761175 5.359283 44 H 4.094806 2.295670 6.138625 3.359554 2.079124 45 H 3.531329 3.836635 6.740430 2.705886 2.048142 46 H 4.207386 4.672464 5.544619 2.582438 5.136145 47 H 3.481048 4.401211 6.593700 3.918599 5.940818 48 H 4.619225 3.528220 4.881587 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480321 6.441832 0.000000 9 N 9.224331 11.339588 7.628583 0.000000 10 C 1.319565 1.359512 5.768188 10.032819 0.000000 11 C 2.201651 1.320671 5.661008 11.374858 2.088868 12 C 2.435517 3.602599 3.348177 10.005449 3.474979 13 C 3.281343 4.363570 2.969782 10.016397 4.256142 14 C 4.615344 5.856758 2.477451 10.048909 5.712102 15 C 5.708720 6.853052 3.164481 10.350850 6.722528 16 C 4.747853 6.427217 1.301705 8.885667 6.006982 17 C 6.097678 8.073954 2.308075 7.753215 7.414777 18 C 5.302618 7.401907 1.381215 6.860045 6.610460 19 C 8.297957 10.464714 6.488041 1.157927 9.188268 20 C 5.691411 7.916737 2.466481 5.385889 6.925689 21 C 6.608849 8.853398 3.731776 4.830892 7.807575 22 C 7.330409 9.584650 4.877064 3.508253 8.428033 23 C 7.241089 9.463450 5.082471 2.596092 8.246294 24 C 6.413602 8.592203 4.250739 3.508555 7.413856 25 C 5.582837 7.776324 2.869322 4.832105 6.708909 26 C 3.968110 4.256288 4.434192 11.372065 4.565790 27 C 4.310892 4.309627 5.216640 11.585030 4.639623 28 C 5.374828 4.839118 6.565106 12.913733 5.453287 29 C 6.067259 5.297952 7.223640 13.977471 6.132264 30 C 5.829163 5.250739 6.683878 13.809334 6.075883 31 C 4.846881 4.747708 5.348165 12.568941 5.340557 32 H 2.099626 2.152036 6.400914 9.769765 1.080737 33 H 3.229959 2.150793 6.133800 12.303016 3.150014 34 H 3.214703 4.975878 1.978537 8.181326 4.337534 35 H 5.108551 6.101404 3.321216 10.943637 6.142865 36 H 6.974030 8.972883 3.350899 7.706300 8.280149 37 H 6.979169 9.173076 4.068958 5.637104 8.202536 38 H 8.164627 10.402155 5.836392 3.487595 9.234549 39 H 6.665187 8.738549 4.893296 3.488200 7.544630 40 H 5.159746 7.246123 2.520736 5.647899 6.256290 41 H 4.110458 4.391621 4.985143 10.808858 4.448992 42 H 7.003767 6.004661 8.298734 14.987759 6.940102 43 H 6.625943 5.928623 7.431463 14.701755 6.849224 44 H 3.264235 3.971109 4.035029 10.905873 4.128824 45 H 2.521487 4.196608 2.733606 9.136772 3.756163 46 H 5.583321 6.871478 2.968439 9.613120 6.584647 47 H 6.623797 7.853586 3.464600 10.531464 7.699784 48 H 6.029632 6.830789 4.169475 11.308895 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956861 2.518798 1.506663 2.483359 17 C 7.216298 4.762581 4.810639 3.914175 4.677915 18 C 6.680897 4.355691 4.268617 3.669748 4.344311 19 C 10.414654 8.933238 8.936902 8.922544 9.254947 20 C 7.408179 5.334077 5.287156 4.936562 5.475498 21 C 8.397290 6.367004 6.524183 6.143351 6.765277 22 C 9.284192 7.446882 7.594046 7.342826 7.879625 23 C 9.285343 7.636656 7.628383 7.536964 7.918435 24 C 8.402686 6.804463 6.607822 6.599997 6.859489 25 C 7.418244 5.607334 5.350839 5.237086 5.548838 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592859 3.568771 2.536965 3.623760 3.675423 28 C 4.221184 4.698788 3.806975 4.768891 4.683818 29 C 4.521314 5.054415 4.348111 5.121330 5.137440 30 C 4.214174 4.367913 3.843129 4.414492 4.679886 31 C 3.558521 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537731 4.810496 5.840020 34 H 4.348827 2.645261 1.931025 2.509668 3.071935 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138807 5.719151 5.868597 4.950109 5.679087 37 H 8.632656 6.514215 6.807174 6.304170 7.042548 38 H 10.123081 8.306567 8.554139 8.274260 8.860706 39 H 8.657632 7.268974 6.957009 7.080262 7.202175 40 H 6.864926 5.126901 4.638940 4.612773 4.771687 41 H 3.906264 3.820707 2.739667 3.875078 3.819064 42 H 5.344954 6.099435 5.431047 6.173120 6.106523 43 H 4.867298 5.044426 4.688195 5.085135 5.397079 44 H 2.736065 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178590 2.765464 4.188990 46 H 6.001376 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710403 3.502152 2.169644 1.092016 48 H 5.788080 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402288 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455003 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861022 6.236332 5.758811 10.319617 6.777510 27 C 4.886750 7.252603 6.585457 10.596480 7.417820 28 C 6.136800 8.537812 7.935504 11.943770 8.799178 29 C 6.574815 8.974338 8.560635 12.967991 9.573815 30 C 5.854491 8.179340 7.946962 12.750326 9.092493 31 C 4.506586 6.813975 6.585662 11.490553 7.752109 32 H 6.802740 8.040508 7.144878 9.018504 7.253445 33 H 5.688131 7.593716 7.199278 11.311381 8.078084 34 H 2.489414 4.245081 3.229228 7.127258 3.829902 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160815 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673579 3.405810 40 H 3.776282 4.027393 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337318 9.863996 6.984303 42 H 7.639954 10.041082 9.638748 13.993079 10.647231 43 H 6.488289 8.720013 8.631025 13.624689 9.850628 44 H 3.342995 5.069754 4.941469 9.816829 6.063082 45 H 2.571648 3.923349 3.505802 8.053034 4.429472 46 H 2.756881 4.791189 4.174122 8.553939 5.068637 47 H 2.695085 4.494728 4.395862 9.426965 5.581252 48 H 3.437676 5.711743 5.399181 10.229346 6.521013 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407347 1.386972 0.000000 26 C 8.038254 9.086654 9.048544 7.955416 6.740456 27 C 8.739143 9.657212 9.422712 8.216055 7.123673 28 C 10.121051 11.043101 10.790942 9.565944 8.494036 29 C 10.854823 11.875947 11.752524 10.585831 9.433790 30 C 10.305447 11.423956 11.461826 10.391284 9.153605 31 C 8.942485 10.082142 10.175675 9.154088 7.887113 32 H 8.053443 8.508926 8.218390 7.430804 6.913928 33 H 9.089903 10.064505 10.129251 9.234718 8.168135 34 H 5.155125 6.041664 5.872947 4.756764 3.573870 35 H 6.798192 8.069738 8.394606 7.545761 6.169695 36 H 2.924856 4.245393 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130277 8.762105 7.500371 6.509243 42 H 11.934124 12.945651 12.796111 11.610047 10.478231 43 H 11.013406 12.183969 12.307544 11.286135 10.016438 44 H 7.009660 8.170427 8.489815 7.732939 6.498092 45 H 5.364779 6.456112 6.741639 6.029189 4.846698 46 H 6.425431 7.411105 7.280407 6.125333 4.893933 47 H 6.780609 7.934274 8.075971 7.110797 5.798539 48 H 7.825700 8.926548 8.915968 7.805399 6.523567 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463558 6.245186 7.015545 7.070515 33 H 3.044796 3.539008 3.907035 3.884088 3.429567 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065968 36 H 7.287386 8.326592 9.605356 10.008502 9.167030 37 H 8.326581 9.166262 10.530225 11.147905 10.474812 38 H 10.060581 10.676150 12.062271 12.863722 12.365119 39 H 8.192038 8.270451 9.572214 10.686530 10.632265 40 H 5.930982 6.198394 7.549227 8.540924 8.353820 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917541 4.969180 4.034985 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347474 3.694251 4.800370 5.516670 5.290033 47 H 4.007626 4.731025 5.656757 5.990227 5.435539 48 H 2.667861 3.178203 3.938772 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966287 4.925175 0.000000 35 H 2.796648 7.125229 4.720382 3.515221 0.000000 36 H 7.805759 8.861675 8.518173 5.285765 5.201913 37 H 9.093287 8.518419 9.254984 5.684149 6.805439 38 H 11.009698 9.277452 10.904798 7.065702 8.938835 39 H 9.467728 7.466184 9.520624 5.037331 8.088527 40 H 7.143613 6.519856 7.581222 2.783122 5.628330 41 H 3.371841 5.124934 4.127965 3.185736 4.516324 42 H 3.388286 7.773960 4.646102 6.937072 6.028473 43 H 2.134547 7.863789 3.942478 6.556776 4.534102 44 H 2.799661 5.165072 2.694386 3.631110 2.580061 45 H 4.099121 4.604425 3.798659 2.526053 3.094568 46 H 4.288516 7.319739 6.177153 2.624154 3.062930 47 H 4.442090 8.545833 6.759369 3.894077 2.514813 48 H 3.111742 7.776603 5.647111 3.725566 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866671 10.172198 7.450043 5.536439 42 H 11.070712 12.230990 13.937767 11.671742 9.566040 43 H 9.655812 11.097064 13.091912 11.581372 9.260960 44 H 5.955795 7.009125 8.973028 8.261350 6.070402 45 H 4.829088 5.474591 7.277559 6.600953 4.538253 46 H 5.804378 6.861052 8.438319 6.353476 4.009314 47 H 5.388490 6.968896 8.867562 7.527573 5.133079 48 H 6.710693 8.105472 9.918255 8.070920 5.680741 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966489 4.506680 0.000000 45 H 4.552399 7.169194 6.066691 1.778074 0.000000 46 H 3.522739 6.479684 6.126828 4.755437 4.377614 47 H 4.896007 6.910717 6.020189 4.915416 4.848548 48 H 3.518282 5.183662 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930580869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000011 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 Conv=0.89D-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 0.000000080 -0.000002943 -0.000001238 2 9 -0.000000995 -0.000001320 -0.000000277 3 9 0.000001035 0.000002897 0.000000905 4 8 0.000000454 0.000000863 0.000000235 5 7 -0.000002082 0.000000695 0.000000895 6 7 -0.000002028 0.000001423 0.000001184 7 7 -0.000002904 0.000002138 0.000001797 8 7 0.000000609 -0.000000914 -0.000000578 9 7 0.000001278 0.000001240 0.000000135 10 6 -0.000002606 0.000002276 0.000001593 11 6 -0.000002487 0.000001228 0.000001174 12 6 -0.000001404 -0.000000261 0.000000281 13 6 -0.000000124 -0.000000031 0.000000025 14 6 0.000000534 -0.000001084 -0.000000590 15 6 0.000001828 -0.000000870 -0.000000881 16 6 0.000000397 -0.000001525 -0.000000763 17 6 0.000000168 -0.000002634 -0.000001145 18 6 0.000000445 -0.000001522 -0.000000705 19 6 0.000001284 0.000000693 0.000000159 20 6 0.000000618 -0.000000922 -0.000000540 21 6 0.000000183 -0.000001430 -0.000000663 22 6 0.000000212 -0.000000817 -0.000000431 23 6 0.000000943 0.000000210 -0.000000226 24 6 0.000001386 0.000000743 -0.000000257 25 6 0.000001208 0.000000171 -0.000000292 26 6 -0.000000002 0.000000402 0.000000143 27 6 0.000000483 0.000001480 0.000000488 28 6 0.000000550 0.000001847 0.000000613 29 6 0.000000073 0.000001186 0.000000459 30 6 -0.000000444 0.000000104 0.000000176 31 6 -0.000000461 -0.000000266 0.000000023 32 1 -0.000002835 0.000002934 0.000002003 33 1 -0.000002609 0.000000826 0.000001051 34 1 0.000000499 0.000000547 0.000000087 35 1 0.000000132 -0.000001759 -0.000000753 36 1 0.000000037 -0.000003297 -0.000001371 37 1 -0.000000260 -0.000002282 -0.000000865 38 1 0.000000047 -0.000001297 -0.000000522 39 1 0.000001860 0.000001560 0.000000131 40 1 0.000001536 0.000000569 -0.000000181 41 1 0.000000863 0.000002028 0.000000599 42 1 0.000000125 0.000001507 0.000000585 43 1 -0.000000817 -0.000000459 0.000000038 44 1 -0.000001852 -0.000000910 0.000000160 45 1 -0.000001485 -0.000000574 0.000000181 46 1 0.000002276 -0.000000202 -0.000000719 47 1 0.000002303 -0.000001627 -0.000001320 48 1 0.000001951 -0.000000622 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 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 0.000000215 RMS 0.000000023 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= 1.27D-11 DEPred=-1.04D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.57059919D-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= 7.00479837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86864 0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 -0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15803 -0.00000 0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A59 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A60 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A61 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06797 0.00000 0.00000 -0.00000 -0.00000 2.06797 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23694 -0.00000 0.00000 0.00000 0.00000 1.23694 D6 -0.88287 0.00000 0.00000 0.00000 0.00000 -0.88287 D7 -2.98106 0.00000 0.00000 0.00000 0.00000 -2.98105 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00000 0.00000 3.08472 D10 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D12 -3.07921 -0.00000 0.00000 -0.00000 -0.00000 -3.07921 D13 0.07110 0.00000 0.00000 -0.00000 -0.00000 0.07109 D14 -1.57202 0.00000 0.00000 0.00000 0.00000 -1.57202 D15 2.57298 -0.00000 0.00000 0.00000 0.00000 2.57298 D16 0.52034 0.00000 0.00000 0.00000 0.00000 0.52034 D17 1.49285 0.00000 0.00000 0.00001 0.00001 1.49285 D18 -0.64534 -0.00000 0.00000 0.00001 0.00001 -0.64533 D19 -2.69798 0.00000 0.00000 0.00001 0.00001 -2.69797 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 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D24 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00000 -0.00000 -3.12765 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D30 0.94803 -0.00000 0.00000 0.00000 0.00000 0.94803 D31 3.07504 -0.00000 0.00000 0.00000 0.00000 3.07504 D32 -1.09253 0.00000 0.00000 0.00000 0.00000 -1.09253 D33 3.06865 0.00000 0.00000 0.00000 0.00000 3.06866 D34 -1.08752 0.00000 0.00000 0.00000 0.00000 -1.08752 D35 1.02810 0.00000 0.00000 0.00000 0.00000 1.02810 D36 -1.10938 -0.00000 0.00000 0.00000 0.00000 -1.10938 D37 1.01763 -0.00000 0.00000 0.00000 0.00000 1.01763 D38 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D39 -1.00986 -0.00000 0.00000 0.00000 0.00000 -1.00986 D40 1.11321 0.00000 0.00000 0.00000 0.00000 1.11321 D41 -3.10521 -0.00000 0.00000 0.00000 0.00000 -3.10521 D42 -3.12552 0.00000 0.00000 0.00000 0.00000 -3.12551 D43 -1.00245 0.00000 0.00000 0.00000 0.00000 -1.00245 D44 1.06232 0.00000 0.00000 0.00000 0.00000 1.06232 D45 1.05327 -0.00000 0.00000 0.00000 0.00000 1.05327 D46 -3.10685 0.00000 0.00000 0.00000 0.00000 -3.10685 D47 -1.04208 -0.00000 0.00000 0.00000 0.00000 -1.04208 D48 -0.02086 -0.00000 0.00000 -0.00000 -0.00000 -0.02086 D49 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D50 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 D51 -1.06186 0.00000 0.00000 -0.00000 -0.00000 -1.06187 D52 -2.12299 -0.00000 0.00000 -0.00000 -0.00000 -2.12299 D53 1.05022 -0.00000 0.00000 -0.00000 -0.00000 1.05022 D54 1.01285 -0.00000 0.00000 0.00000 0.00000 1.01285 D55 3.10672 -0.00000 0.00000 0.00000 0.00000 3.10672 D56 -1.08298 -0.00000 0.00000 0.00000 0.00000 -1.08298 D57 -1.11988 0.00000 0.00000 0.00000 0.00000 -1.11988 D58 0.97399 0.00000 0.00000 0.00000 0.00000 0.97400 D59 3.06748 0.00000 0.00000 0.00000 0.00000 3.06748 D60 3.09461 -0.00000 0.00000 0.00000 0.00000 3.09461 D61 -1.09471 -0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99877 -0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.35110 -0.00000 0.00000 -0.00002 -0.00002 2.35109 D64 -0.81286 -0.00000 0.00000 -0.00001 -0.00001 -0.81287 D65 -1.79294 -0.00000 0.00000 -0.00002 -0.00002 -1.79295 D66 1.32629 -0.00000 0.00000 -0.00001 -0.00001 1.32628 D67 0.28809 -0.00000 0.00000 -0.00001 -0.00001 0.28808 D68 -2.87587 -0.00000 0.00000 -0.00001 -0.00001 -2.87588 D69 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D71 3.10500 0.00000 0.00000 0.00000 0.00000 3.10501 D72 -0.02259 0.00000 0.00000 0.00000 0.00000 -0.02258 D73 2.86153 0.00000 0.00000 0.00002 0.00002 2.86155 D74 -0.28123 0.00000 0.00000 0.00002 0.00002 -0.28121 D75 -0.29473 0.00000 0.00000 0.00002 0.00002 -0.29471 D76 2.84571 -0.00000 0.00000 0.00002 0.00002 2.84572 D77 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D78 -0.03082 -0.00000 0.00000 0.00000 0.00000 -0.03082 D79 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.11193 -0.00000 0.00000 0.00000 0.00000 3.11193 D81 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D82 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D83 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D84 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 0.00000 -0.00000 -0.00000 -3.11652 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D90 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D92 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D97 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 -0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 -0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.118569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947474 6.664920 2 9 0 -2.011505 10.803140 2.889737 3 9 0 2.350433 9.529463 -0.057390 4 8 0 1.107023 8.410677 4.442216 5 7 0 1.134173 11.170697 5.057502 6 7 0 2.182721 10.901422 5.860909 7 7 0 2.701743 12.555605 4.412705 8 7 0 -0.483065 7.355950 6.490669 9 7 0 3.712690 4.224992 12.039366 10 6 0 3.095490 11.756033 5.439311 11 6 0 1.462217 12.152984 4.199062 12 6 0 -0.086747 10.392944 5.137921 13 6 0 -0.044993 9.172810 4.182697 14 6 0 -1.330246 8.307956 4.366115 15 6 0 -1.303579 7.079374 3.446961 16 6 0 -1.463251 7.860838 5.798746 17 6 0 -2.194705 7.255943 8.035821 18 6 0 -0.876002 7.013148 7.769670 19 6 0 2.938083 4.698286 11.320499 20 6 0 0.107473 6.424448 8.696819 21 6 0 -0.142999 6.372010 10.074297 22 6 0 0.779597 5.803815 10.938403 23 6 0 1.975769 5.285766 10.427671 24 6 0 2.242412 5.340251 9.055335 25 6 0 1.310182 5.907535 8.199282 26 6 0 0.061079 9.664468 2.744107 27 6 0 1.175292 9.353172 1.965815 28 6 0 1.265839 9.842493 0.671814 29 6 0 0.286640 10.641015 0.103425 30 6 0 -0.829849 10.957616 0.870884 31 6 0 -0.920229 10.467503 2.162851 32 1 0 4.075914 11.808807 5.890949 33 1 0 0.774564 12.537127 3.457954 34 1 0 0.973775 7.975259 5.303786 35 1 0 -2.195501 8.928247 4.118766 36 1 0 -2.751221 7.051437 8.938376 37 1 0 -1.057098 6.792557 10.479344 38 1 0 0.584387 5.766352 12.004036 39 1 0 3.171408 4.937502 8.667884 40 1 0 1.505827 5.947228 7.134019 41 1 0 1.965607 8.736364 2.373615 42 1 0 0.400004 11.002644 -0.911413 43 1 0 -1.629125 11.578428 0.483684 44 1 0 -0.935015 11.038169 4.903695 45 1 0 -0.171300 10.052918 6.171593 46 1 0 -0.415650 6.478940 3.655552 47 1 0 -2.191446 6.465193 3.611192 48 1 0 -1.283119 7.386010 2.398788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226025 4.800438 0.000000 5 N 5.455296 3.837915 5.507727 2.827901 0.000000 6 N 5.987594 5.140920 6.077554 3.061638 1.348119 7 N 7.641814 5.254073 5.409501 4.441220 2.188838 8 N 2.555509 5.214016 7.458549 2.799463 4.384258 9 N 9.343829 12.639389 13.278730 9.056829 10.180275 10 C 7.260389 5.787032 5.977161 4.017413 2.082106 11 C 6.584059 3.950084 5.078305 3.766982 1.345147 12 C 4.072494 2.987857 5.803163 2.416294 1.449831 13 C 4.022186 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840138 15 C 3.723269 3.831199 5.624519 2.928123 5.027464 16 C 1.734123 4.173734 7.184903 2.957838 4.272144 17 C 1.716959 6.252868 9.556529 5.014860 5.939453 18 C 2.539534 6.282289 8.832021 4.117940 5.355545 19 C 8.188717 11.525858 12.375054 8.027789 9.185386 20 C 3.984517 7.575304 9.555531 4.800610 6.068412 21 C 4.696665 8.645469 10.901275 6.118746 7.058809 22 C 6.071687 9.877476 11.715607 7.007381 7.969576 23 C 6.755367 10.156783 11.317503 6.807750 8.011206 24 C 6.293536 9.271115 10.030101 5.656632 7.155764 25 C 4.977568 7.949328 9.075964 4.519130 6.132099 26 C 5.240825 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650570 3.586589 28 C 7.575750 4.072224 1.343901 4.036242 4.584291 29 C 7.801854 3.615424 2.349607 4.946974 5.053885 30 C 6.868944 2.344342 3.607701 4.795079 4.629315 31 C 5.549084 1.353477 4.062834 3.679102 3.618571 32 H 8.065733 6.861145 6.599654 4.739243 3.123406 33 H 6.731966 3.330430 4.887438 4.255220 2.134246 34 H 4.165586 4.768275 5.749170 0.974498 3.208926 35 H 2.834424 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156011 10.634439 6.078572 6.864821 37 H 4.417730 8.637002 11.407221 6.614276 7.305213 38 H 6.771101 10.732118 12.757662 8.027872 8.818364 39 H 7.120636 9.729095 9.893964 5.846443 7.485847 40 H 4.918532 7.346117 8.078499 3.670617 5.633354 41 H 6.582505 4.511691 2.585901 2.263260 3.717594 42 H 8.834312 4.505986 2.589167 5.989951 6.016244 43 H 7.291838 2.556634 4.508647 5.761175 5.359279 44 H 4.094786 2.295670 6.138626 3.359554 2.079124 45 H 3.531313 3.836636 6.740429 2.705885 2.048143 46 H 4.207395 4.672466 5.544624 2.582437 5.136146 47 H 3.481063 4.401211 6.593702 3.918598 5.940818 48 H 4.619233 3.528223 4.881588 3.307313 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480333 6.441844 0.000000 9 N 9.224362 11.339625 7.628584 0.000000 10 C 1.319565 1.359512 5.768201 10.032858 0.000000 11 C 2.201651 1.320671 5.661018 11.374887 2.088868 12 C 2.435518 3.602599 3.348183 10.005463 3.474980 13 C 3.281342 4.363573 2.969785 10.016404 4.256144 14 C 4.615345 5.856759 2.477450 10.048909 5.712103 15 C 5.708719 6.853056 3.164475 10.350840 6.722530 16 C 4.747855 6.427218 1.301705 8.885668 6.006984 17 C 6.097673 8.073946 2.308074 7.753216 7.414772 18 C 5.302625 7.401912 1.381215 6.860045 6.610468 19 C 8.297987 10.464747 6.488041 1.157927 9.188304 20 C 5.691427 7.916752 2.466481 5.385890 6.925706 21 C 6.608872 8.853419 3.731778 4.830893 7.807599 22 C 7.330436 9.584678 4.877066 3.508253 8.428064 23 C 7.241115 9.463479 5.082471 2.596093 8.246325 24 C 6.413622 8.592225 4.250738 3.508555 7.413881 25 C 5.582851 7.776339 2.869320 4.832105 6.708927 26 C 3.968107 4.256289 4.434195 11.372071 4.565788 27 C 4.310887 4.309629 5.216642 11.585036 4.639621 28 C 5.374822 4.839118 6.565108 12.913738 5.453283 29 C 6.067253 5.297950 7.223641 13.977477 6.132258 30 C 5.829158 5.250734 6.683880 13.809340 6.075878 31 C 4.846877 4.747704 5.348167 12.568947 5.340553 32 H 2.099626 2.152036 6.400929 9.769811 1.080737 33 H 3.229959 2.150793 6.133808 12.303041 3.150014 34 H 3.214710 4.975889 1.978540 8.181332 4.337545 35 H 5.108552 6.101404 3.321217 10.943639 6.142866 36 H 6.974021 8.972869 3.350899 7.706301 8.280139 37 H 6.979193 9.173097 4.068961 5.637104 8.202561 38 H 8.164657 10.402186 5.836394 3.487595 9.234584 39 H 6.665204 8.738571 4.893294 3.488201 7.544654 40 H 5.159751 7.246132 2.520731 5.647900 6.256300 41 H 4.110454 4.391627 4.985145 10.808863 4.448992 42 H 7.003761 6.004658 8.298735 14.987766 6.940096 43 H 6.625938 5.928617 7.431464 14.701762 6.849218 44 H 3.264236 3.971107 4.035032 10.905886 4.128824 45 H 2.521488 4.196607 2.733613 9.136786 3.756163 46 H 5.583321 6.871484 2.968431 9.613106 6.584650 47 H 6.623797 7.853588 3.464593 10.531450 7.699786 48 H 6.029631 6.830791 4.169470 11.308885 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339669 1.550136 0.000000 14 C 4.754997 2.547380 1.559964 0.000000 15 C 5.827246 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483359 17 C 7.216288 4.762571 4.810635 3.914175 4.677919 18 C 6.680900 4.355691 4.268617 3.669748 4.344309 19 C 10.414680 8.933251 8.936908 8.922544 9.254938 20 C 7.408190 5.334083 5.287159 4.936561 5.475492 21 C 8.397307 6.367015 6.524189 6.143352 6.765271 22 C 9.284214 7.446895 7.594053 7.342828 7.879618 23 C 9.285365 7.636668 7.628388 7.536964 7.918426 24 C 8.402703 6.804470 6.607824 6.599995 6.859480 25 C 7.418255 5.607337 5.350839 5.237084 5.548830 26 C 3.205120 2.506567 1.523982 2.531170 3.006494 27 C 3.592864 3.568771 2.536965 3.623760 3.675425 28 C 4.221187 4.698787 3.806975 4.768891 4.683820 29 C 4.521314 5.054415 4.348111 5.121330 5.137442 30 C 4.214172 4.367913 3.843128 4.414492 4.679888 31 C 3.558519 3.090517 2.553830 3.112255 3.643530 32 H 3.132467 4.460882 5.181552 6.618734 7.568326 33 H 1.081515 2.856864 3.537734 4.810496 5.840023 34 H 4.348836 2.645263 1.931026 2.509667 3.071930 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138792 5.719138 5.868592 4.950109 5.679093 37 H 8.632674 6.514227 6.807182 6.304173 7.042544 38 H 10.123106 8.306582 8.554147 8.274262 8.860699 39 H 8.657649 7.268979 6.957009 7.080259 7.202164 40 H 6.864932 5.126898 4.638936 4.612769 4.771678 41 H 3.906271 3.820707 2.739667 3.875079 3.819065 42 H 5.344954 6.099435 5.431046 6.173120 6.106525 43 H 4.867294 5.044426 4.688195 5.085135 5.397081 44 H 2.736063 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091442 2.178589 2.765465 4.188990 46 H 6.001381 4.198217 2.769875 2.164876 1.091994 47 H 6.785707 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024272 2.501931 3.721214 1.401046 22 C 5.973089 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758811 10.319623 6.777512 27 C 4.886750 7.252601 6.585458 10.596486 7.417822 28 C 6.136800 8.537811 7.935505 11.943775 8.799180 29 C 6.574814 8.974336 8.560635 12.967996 9.573817 30 C 5.854490 8.179336 7.946962 12.750332 9.092494 31 C 4.506585 6.813970 6.585662 11.490559 7.752110 32 H 6.802743 8.040504 7.144887 9.018546 7.253465 33 H 5.688128 7.593704 7.199279 11.311404 8.078092 34 H 2.489413 4.245079 3.229229 7.127263 3.829905 35 H 2.120821 4.259099 4.328715 9.803632 5.703619 36 H 3.488735 1.079878 2.209929 6.601515 2.936596 37 H 4.818110 2.734900 2.724663 4.588571 2.160815 38 H 6.861875 5.068428 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636445 2.673580 3.405810 40 H 3.776279 4.027396 2.685768 4.597589 2.150692 41 H 4.924950 7.180558 6.337320 9.864001 6.984306 42 H 7.639953 10.041079 9.638748 13.993085 10.647233 43 H 6.488288 8.720008 8.631024 13.624695 9.850629 44 H 3.342990 5.069740 4.941466 9.816841 6.063085 45 H 2.571646 3.923338 3.505803 8.053047 4.429478 46 H 2.756881 4.791193 4.174119 8.553926 5.068629 47 H 2.695086 4.494735 4.395860 9.426953 5.581245 48 H 3.437676 5.711746 5.399179 10.229336 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038260 9.086660 9.048549 7.955418 6.740456 27 C 8.739148 9.657217 9.422716 8.216056 7.123674 28 C 10.121056 11.043107 10.790946 9.565945 8.494036 29 C 10.854828 11.875953 11.752529 10.585832 9.433789 30 C 10.305453 11.423962 11.461831 10.391286 9.153604 31 C 8.942490 10.082148 10.175680 9.154089 7.887113 32 H 8.053471 8.508962 8.218426 7.430834 6.913949 33 H 9.089917 10.064524 10.129270 9.234733 8.168144 34 H 5.155130 6.041670 5.872952 4.756766 3.573870 35 H 6.798195 8.069741 8.394608 7.545760 6.169694 36 H 2.924852 4.245390 5.261181 5.279981 4.283662 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326877 9.130282 8.762109 7.500372 6.509244 42 H 11.934129 12.945657 12.796115 11.610048 10.478231 43 H 11.013411 12.183975 12.307549 11.286136 10.016437 44 H 7.009669 8.170438 8.489824 7.732944 6.498093 45 H 5.364791 6.456125 6.741650 6.029195 4.846701 46 H 6.425423 7.411095 7.280395 6.125321 4.893923 47 H 6.780601 7.934264 8.075959 7.110786 5.798530 48 H 7.825695 8.926542 8.915959 7.805390 6.523559 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245181 7.015538 7.070509 33 H 3.044800 3.539016 3.907043 3.884093 3.429567 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065966 36 H 7.287382 8.326590 9.605353 10.008498 9.167024 37 H 8.326589 9.166269 10.530232 11.147912 10.474820 38 H 10.060589 10.676158 12.062279 12.863730 12.365127 39 H 8.192038 8.270451 9.572213 10.686530 10.632264 40 H 5.930978 6.198391 7.549224 8.540920 8.353816 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917542 4.969182 4.034986 45 H 3.457247 4.471189 5.688341 6.113774 5.417535 46 H 3.347476 3.694255 4.800374 5.516674 5.290036 47 H 4.007627 4.731026 5.656758 5.990228 5.435540 48 H 2.667862 3.178203 3.938773 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376461 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966298 4.925183 0.000000 35 H 2.796647 7.125230 4.720379 3.515220 0.000000 36 H 7.805753 8.861667 8.518156 5.285763 5.201911 37 H 9.093295 8.518447 9.254998 5.684155 6.805445 38 H 11.009706 9.277492 10.904820 7.065709 8.938839 39 H 9.467727 7.466212 9.520637 5.037332 8.088525 40 H 7.143609 6.519868 7.581226 2.783117 5.628326 41 H 3.371841 5.124933 4.127975 3.185736 4.516324 42 H 3.388286 7.773952 4.646106 6.937072 6.028471 43 H 2.134547 7.863782 3.942475 6.556776 4.534101 44 H 2.799662 5.165071 2.694384 3.631112 2.580061 45 H 4.099121 4.604426 3.798657 2.526054 3.094572 46 H 4.288519 7.319743 6.177159 2.624148 3.062930 47 H 4.442091 8.545836 6.759370 3.894073 2.514813 48 H 3.111745 7.776603 5.647115 3.725560 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709140 2.464195 0.000000 39 H 6.294396 4.960129 4.302276 0.000000 40 H 4.753676 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866677 10.172205 7.450042 5.536436 42 H 11.070709 12.230998 13.937775 11.671742 9.566036 43 H 9.655805 11.097072 13.091921 11.581371 9.260956 44 H 5.955778 7.009135 8.973042 8.261354 6.070398 45 H 4.829075 5.474605 7.277575 6.600957 4.538249 46 H 5.804384 6.861045 8.438308 6.353463 4.009304 47 H 5.388500 6.968890 8.867552 7.527561 5.133071 48 H 6.710698 8.105470 9.918249 8.070908 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966491 4.506681 0.000000 45 H 4.552397 7.169194 6.066692 1.778074 0.000000 46 H 3.522742 6.479688 6.126831 4.755437 4.377612 47 H 4.896008 6.910718 6.020190 4.915415 4.848548 48 H 3.518282 5.183664 4.622091 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928453488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000024 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 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3131 1480. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000065 -0.000002961 -0.000001215 2 9 -0.000001034 -0.000001288 -0.000000271 3 9 0.000000976 0.000002900 0.000000946 4 8 0.000000408 0.000000911 0.000000229 5 7 -0.000002056 0.000000711 0.000000994 6 7 -0.000002195 0.000001559 0.000001151 7 7 -0.000002913 0.000002286 0.000001716 8 7 0.000000653 -0.000000832 -0.000000418 9 7 0.000001298 0.000001260 0.000000174 10 6 -0.000002529 0.000002063 0.000001630 11 6 -0.000002597 0.000001044 0.000001149 12 6 -0.000001229 -0.000000095 0.000000288 13 6 -0.000000059 -0.000000140 0.000000101 14 6 0.000000578 -0.000001028 -0.000000650 15 6 0.000001793 -0.000000925 -0.000000918 16 6 0.000000471 -0.000001601 -0.000000672 17 6 0.000000206 -0.000002716 -0.000001142 18 6 0.000000490 -0.000001459 -0.000000907 19 6 0.000001098 0.000000780 -0.000000069 20 6 0.000000549 -0.000000904 -0.000000566 21 6 0.000000207 -0.000001441 -0.000000646 22 6 0.000000362 -0.000000859 -0.000000458 23 6 0.000000991 0.000000194 -0.000000158 24 6 0.000001342 0.000000745 -0.000000142 25 6 0.000001261 0.000000120 -0.000000260 26 6 0.000000026 0.000000382 0.000000151 27 6 0.000000471 0.000001458 0.000000513 28 6 0.000000601 0.000001860 0.000000487 29 6 0.000000057 0.000001183 0.000000521 30 6 -0.000000441 0.000000107 0.000000179 31 6 -0.000000455 -0.000000249 -0.000000089 32 1 -0.000002777 0.000002940 0.000002020 33 1 -0.000002580 0.000000847 0.000001068 34 1 0.000000484 0.000000559 0.000000075 35 1 0.000000113 -0.000001755 -0.000000748 36 1 0.000000001 -0.000003322 -0.000001379 37 1 -0.000000272 -0.000002271 -0.000000843 38 1 0.000000044 -0.000001273 -0.000000534 39 1 0.000001847 0.000001557 0.000000131 40 1 0.000001535 0.000000544 -0.000000181 41 1 0.000000859 0.000002018 0.000000609 42 1 0.000000134 0.000001506 0.000000588 43 1 -0.000000809 -0.000000455 0.000000050 44 1 -0.000001866 -0.000000941 0.000000182 45 1 -0.000001515 -0.000000594 0.000000155 46 1 0.000002279 -0.000000191 -0.000000706 47 1 0.000002305 -0.000001624 -0.000001317 48 1 0.000001953 -0.000000614 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000039 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= -4.73D-11 DEPred=-1.12D-12 R= 4.23D+01 Trust test= 4.23D+01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.62805845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12195 0.87805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 -0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64759 0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86864 -0.00000 -0.00000 0.00000 -0.00000 1.86864 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 -0.00000 0.00000 0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 0.00000 0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 -0.00000 0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90982 -0.00000 -0.00000 0.00000 -0.00000 1.90981 A32 1.88990 0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89909 0.00000 0.00000 -0.00000 0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13704 0.00000 -0.00000 0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 -0.00000 0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 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D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000011 0.000004 NO Predicted change in Energy=-1.093596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947452 6.664912 2 9 0 -2.011505 10.803144 2.889739 3 9 0 2.350430 9.529465 -0.057391 4 8 0 1.107020 8.410674 4.442214 5 7 0 1.134175 11.170690 5.057508 6 7 0 2.182721 10.901410 5.860917 7 7 0 2.701754 12.555590 4.412713 8 7 0 -0.483066 7.355952 6.490668 9 7 0 3.712699 4.225018 12.039370 10 6 0 3.095495 11.756016 5.439321 11 6 0 1.462227 12.152975 4.199068 12 6 0 -0.086747 10.392941 5.137923 13 6 0 -0.044996 9.172809 4.182697 14 6 0 -1.330249 8.307957 4.366114 15 6 0 -1.303585 7.079378 3.446955 16 6 0 -1.463255 7.860834 5.798742 17 6 0 -2.194711 7.255923 8.035813 18 6 0 -0.876005 7.013142 7.769665 19 6 0 2.938089 4.698306 11.320501 20 6 0 0.107473 6.424448 8.696817 21 6 0 -0.142996 6.372020 10.074295 22 6 0 0.779602 5.803832 10.938403 23 6 0 1.975773 5.285779 10.427672 24 6 0 2.242412 5.340255 9.055335 25 6 0 1.310180 5.907532 8.199280 26 6 0 0.061077 9.664470 2.744107 27 6 0 1.175289 9.353173 1.965814 28 6 0 1.265837 9.842496 0.671814 29 6 0 0.286639 10.641021 0.103427 30 6 0 -0.829849 10.957623 0.870887 31 6 0 -0.920230 10.467507 2.162852 32 1 0 4.075918 11.808786 5.890961 33 1 0 0.774577 12.537121 3.457957 34 1 0 0.973773 7.975257 5.303785 35 1 0 -2.195503 8.928249 4.118767 36 1 0 -2.751228 7.051408 8.938365 37 1 0 -1.057094 6.792571 10.479341 38 1 0 0.584396 5.766377 12.004037 39 1 0 3.171408 4.937503 8.667884 40 1 0 1.505823 5.947217 7.134016 41 1 0 1.965603 8.736363 2.373614 42 1 0 0.400004 11.002651 -0.911410 43 1 0 -1.629124 11.578437 0.483688 44 1 0 -0.935013 11.038170 4.903697 45 1 0 -0.171303 10.052913 6.171595 46 1 0 -0.415656 6.478942 3.655543 47 1 0 -2.191452 6.465196 3.611185 48 1 0 -1.283126 7.386016 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828289 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660532 4.226026 4.800438 0.000000 5 N 5.455308 3.837918 5.507730 2.827899 0.000000 6 N 5.987602 5.140923 6.077560 3.061636 1.348119 7 N 7.641826 5.254078 5.409500 4.441213 2.188838 8 N 2.555509 5.214015 7.458547 2.799460 4.384250 9 N 9.343828 12.639383 13.278725 9.056824 10.180253 10 C 7.260398 5.787036 5.977164 4.017408 2.082106 11 C 6.584073 3.950089 5.078301 3.766976 1.345147 12 C 4.072507 2.987858 5.803164 2.416294 1.449831 13 C 4.022191 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723262 3.831198 5.624517 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957839 4.272144 17 C 1.716959 6.252873 9.556529 5.014861 5.939460 18 C 2.539534 6.282290 8.832020 4.117939 5.355542 19 C 8.188716 11.525853 12.375050 8.027785 9.185366 20 C 3.984517 7.575302 9.555529 4.800608 6.068402 21 C 4.696665 8.645463 10.901270 6.118741 7.058793 22 C 6.071687 9.877469 11.715602 7.007375 7.969556 23 C 6.755367 10.156778 11.317499 6.807746 8.011188 24 C 6.293535 9.271114 10.030100 5.656631 7.155752 25 C 4.977567 7.949330 9.075964 4.519130 6.132091 26 C 5.240830 2.369259 3.620463 2.355752 2.961766 27 C 6.417440 3.621010 2.346358 2.650569 3.586590 28 C 7.575752 4.072224 1.343901 4.036242 4.584293 29 C 7.801858 3.615423 2.349607 4.946973 5.053888 30 C 6.868949 2.344342 3.607701 4.795079 4.629318 31 C 5.549090 1.353477 4.062833 3.679102 3.618574 32 H 8.065741 6.861149 6.599659 4.739239 3.123406 33 H 6.731983 3.330436 4.887431 4.255214 2.134246 34 H 4.165589 4.768275 5.749169 0.974499 3.208921 35 H 2.834426 2.249355 6.202198 3.358447 4.122685 36 H 2.452826 7.156018 10.634439 6.078574 6.864830 37 H 4.417730 8.636994 11.407214 6.614269 7.305194 38 H 6.771102 10.732109 12.757655 8.027865 8.818341 39 H 7.120635 9.729096 9.893965 5.846444 7.485837 40 H 4.918531 7.346122 8.078502 3.670621 5.633354 41 H 6.582506 4.511691 2.585901 2.263259 3.717595 42 H 8.834315 4.505986 2.589167 5.989950 6.016247 43 H 7.291844 2.556634 4.508647 5.761175 5.359283 44 H 4.094803 2.295670 6.138625 3.359554 2.079124 45 H 3.531326 3.836635 6.740430 2.705886 2.048142 46 H 4.207388 4.672464 5.544619 2.582438 5.136145 47 H 3.481051 4.401211 6.593700 3.918598 5.940818 48 H 4.619227 3.528220 4.881588 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480322 6.441833 0.000000 9 N 9.224333 11.339591 7.628584 0.000000 10 C 1.319565 1.359512 5.768189 10.032822 0.000000 11 C 2.201651 1.320671 5.661009 11.374861 2.088868 12 C 2.435517 3.602599 3.348177 10.005450 3.474979 13 C 3.281342 4.363571 2.969782 10.016398 4.256142 14 C 4.615344 5.856758 2.477451 10.048909 5.712102 15 C 5.708719 6.853053 3.164480 10.350849 6.722528 16 C 4.747853 6.427217 1.301705 8.885667 6.006982 17 C 6.097676 8.073951 2.308074 7.753215 7.414775 18 C 5.302618 7.401907 1.381215 6.860045 6.610460 19 C 8.297960 10.464717 6.488041 1.157927 9.188271 20 C 5.691412 7.916738 2.466481 5.385890 6.925690 21 C 6.608849 8.853398 3.731777 4.830892 7.807575 22 C 7.330410 9.584651 4.877064 3.508253 8.428035 23 C 7.241091 9.463453 5.082471 2.596093 8.246296 24 C 6.413604 8.592206 4.250739 3.508555 7.413859 25 C 5.582839 7.776326 2.869322 4.832105 6.708911 26 C 3.968110 4.256289 4.434192 11.372066 4.565789 27 C 4.310892 4.309627 5.216640 11.585031 4.639623 28 C 5.374827 4.839118 6.565106 12.913733 5.453286 29 C 6.067258 5.297952 7.223640 13.977472 6.132263 30 C 5.829163 5.250738 6.683878 13.809335 6.075883 31 C 4.846881 4.747708 5.348165 12.568942 5.340557 32 H 2.099626 2.152036 6.400915 9.769769 1.080737 33 H 3.229959 2.150793 6.133801 12.303018 3.150014 34 H 3.214704 4.975879 1.978538 8.181327 4.337535 35 H 5.108551 6.101405 3.321216 10.943637 6.142865 36 H 6.974027 8.972879 3.350899 7.706300 8.280146 37 H 6.979169 9.173075 4.068958 5.637104 8.202536 38 H 8.164627 10.402155 5.836392 3.487595 9.234550 39 H 6.665190 8.738553 4.893296 3.488201 7.544634 40 H 5.159748 7.246125 2.520736 5.647900 6.256293 41 H 4.110457 4.391622 4.985143 10.808858 4.448992 42 H 7.003766 6.004661 8.298734 14.987760 6.940102 43 H 6.625943 5.928623 7.431463 14.701756 6.849223 44 H 3.264235 3.971109 4.035029 10.905874 4.128824 45 H 2.521487 4.196608 2.733607 9.136773 3.756163 46 H 5.583320 6.871478 2.968438 9.613118 6.584646 47 H 6.623796 7.853586 3.464599 10.531462 7.699784 48 H 6.029632 6.830789 4.169474 11.308894 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547381 1.559964 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216296 4.762579 4.810638 3.914175 4.677916 18 C 6.680896 4.355690 4.268616 3.669748 4.344311 19 C 10.414656 8.933240 8.936903 8.922544 9.254947 20 C 7.408179 5.334077 5.287156 4.936562 5.475497 21 C 8.397290 6.367004 6.524183 6.143351 6.765276 22 C 9.284193 7.446882 7.594046 7.342826 7.879624 23 C 9.285344 7.636657 7.628383 7.536964 7.918434 24 C 8.402688 6.804464 6.607822 6.599997 6.859488 25 C 7.418246 5.607335 5.350839 5.237086 5.548836 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592860 3.568771 2.536965 3.623760 3.675423 28 C 4.221185 4.698788 3.806975 4.768891 4.683818 29 C 4.521314 5.054416 4.348111 5.121330 5.137441 30 C 4.214175 4.367913 3.843129 4.414492 4.679886 31 C 3.558521 3.090518 2.553830 3.112256 3.643529 32 H 3.132467 4.460881 5.181551 6.618732 7.568323 33 H 1.081515 2.856864 3.537731 4.810496 5.840021 34 H 4.348828 2.645261 1.931025 2.509668 3.071934 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138803 5.719148 5.868596 4.950109 5.679088 37 H 8.632655 6.514214 6.807173 6.304170 7.042547 38 H 10.123081 8.306567 8.554139 8.274260 8.860706 39 H 8.657635 7.268975 6.957009 7.080262 7.202173 40 H 6.864929 5.126902 4.638940 4.612773 4.771685 41 H 3.906265 3.820707 2.739666 3.875078 3.819064 42 H 5.344955 6.099435 5.431047 6.173120 6.106524 43 H 4.867298 5.044426 4.688195 5.085135 5.397079 44 H 2.736065 1.091209 2.188959 2.810565 4.234381 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001376 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722142 1.400446 26 C 3.861022 6.236331 5.758810 10.319618 6.777510 27 C 4.886750 7.252602 6.585457 10.596481 7.417820 28 C 6.136800 8.537812 7.935504 11.943770 8.799177 29 C 6.574815 8.974338 8.560635 12.967992 9.573815 30 C 5.854491 8.179339 7.946962 12.750327 9.092493 31 C 4.506586 6.813974 6.585662 11.490554 7.752109 32 H 6.802739 8.040506 7.144877 9.018508 7.253446 33 H 5.688131 7.593714 7.199277 11.311384 8.078085 34 H 2.489414 4.245081 3.229228 7.127259 3.829902 35 H 2.120821 4.259099 4.328715 9.803631 5.703618 36 H 3.488736 1.079879 2.209928 6.601514 2.936596 37 H 4.818107 2.734903 2.724663 4.588571 2.160815 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636445 2.673580 3.405810 40 H 3.776282 4.027393 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337318 9.863996 6.984303 42 H 7.639954 10.041081 9.638747 13.993080 10.647231 43 H 6.488289 8.720012 8.631024 13.624689 9.850628 44 H 3.342994 5.069751 4.941468 9.816830 6.063082 45 H 2.571647 3.923346 3.505801 8.053035 4.429472 46 H 2.756881 4.791190 4.174122 8.553938 5.068636 47 H 2.695085 4.494729 4.395862 9.426964 5.581251 48 H 3.437676 5.711744 5.399181 10.229345 6.521012 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086654 9.048545 7.955416 6.740456 27 C 8.739142 9.657212 9.422712 8.216055 7.123674 28 C 10.121050 11.043101 10.790943 9.565944 8.494036 29 C 10.854823 11.875947 11.752524 10.585831 9.433790 30 C 10.305447 11.423956 11.461827 10.391285 9.153605 31 C 8.942485 10.082142 10.175676 9.154088 7.887113 32 H 8.053443 8.508927 8.218393 7.430807 6.913931 33 H 9.089903 10.064506 10.129253 9.234720 8.168137 34 H 5.155125 6.041665 5.872948 4.756765 3.573870 35 H 6.798192 8.069738 8.394607 7.545761 6.169695 36 H 2.924855 4.245392 5.261180 5.279978 4.283659 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326872 9.130277 8.762105 7.500371 6.509243 42 H 11.934124 12.945651 12.796111 11.610047 10.478231 43 H 11.013406 12.183969 12.307545 11.286135 10.016438 44 H 7.009659 8.170426 8.489816 7.732940 6.498092 45 H 5.364778 6.456112 6.741639 6.029190 4.846699 46 H 6.425431 7.411104 7.280405 6.125331 4.893931 47 H 6.780608 7.934273 8.075969 7.110795 5.798537 48 H 7.825699 8.926548 8.915967 7.805398 6.523566 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463557 6.245186 7.015544 7.070514 33 H 3.044797 3.539010 3.907037 3.884090 3.429568 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287385 8.326591 9.605355 10.008501 9.167029 37 H 8.326581 9.166262 10.530225 11.147905 10.474812 38 H 10.060581 10.676150 12.062271 12.863722 12.365119 39 H 8.192039 8.270452 9.572215 10.686531 10.632265 40 H 5.930983 6.198394 7.549228 8.540924 8.353820 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990457 4.917541 4.969181 4.034986 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347474 3.694251 4.800370 5.516671 5.290033 47 H 4.007626 4.731025 5.656757 5.990227 5.435540 48 H 2.667862 3.178203 3.938772 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376465 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966288 4.925176 0.000000 35 H 2.796648 7.125229 4.720382 3.515220 0.000000 36 H 7.805758 8.861672 8.518170 5.285764 5.201912 37 H 9.093287 8.518419 9.254983 5.684149 6.805439 38 H 11.009698 9.277454 10.904799 7.065702 8.938835 39 H 9.467728 7.466188 9.520627 5.037332 8.088527 40 H 7.143614 6.519859 7.581224 2.783122 5.628330 41 H 3.371841 5.124933 4.127967 3.185736 4.516324 42 H 3.388286 7.773959 4.646103 6.937072 6.028472 43 H 2.134547 7.863788 3.942478 6.556776 4.534102 44 H 2.799662 5.165072 2.694386 3.631111 2.580062 45 H 4.099121 4.604425 3.798658 2.526054 3.094569 46 H 4.288517 7.319738 6.177154 2.624152 3.062930 47 H 4.442091 8.545832 6.759370 3.894076 2.514814 48 H 3.111743 7.776603 5.647113 3.725565 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304711 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294392 4.960129 4.302276 0.000000 40 H 4.753671 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866670 10.172198 7.450043 5.536439 42 H 11.070711 12.230990 13.937767 11.671743 9.566040 43 H 9.655811 11.097064 13.091912 11.581372 9.260961 44 H 5.955791 7.009124 8.973028 8.261351 6.070403 45 H 4.829085 5.474590 7.277559 6.600955 4.538253 46 H 5.804380 6.861051 8.438318 6.353474 4.009312 47 H 5.388492 6.968896 8.867561 7.527570 5.133077 48 H 6.710694 8.105472 9.918254 8.070918 5.680740 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966490 4.506680 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522738 6.479684 6.126828 4.755437 4.377613 47 H 4.896007 6.910717 6.020190 4.915416 4.848547 48 H 3.518282 5.183663 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358994 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930573682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000022 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2262 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 372. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000105 -0.000002905 -0.000001213 2 9 -0.000000998 -0.000001319 -0.000000268 3 9 0.000001031 0.000002907 0.000000918 4 8 0.000000431 0.000000881 0.000000228 5 7 -0.000002055 0.000000728 0.000000854 6 7 -0.000002019 0.000001370 0.000001183 7 7 -0.000002975 0.000002157 0.000001772 8 7 0.000000590 -0.000000972 -0.000000608 9 7 0.000001255 0.000001216 0.000000133 10 6 -0.000002620 0.000002293 0.000001626 11 6 -0.000002464 0.000001244 0.000001166 12 6 -0.000001412 -0.000000283 0.000000277 13 6 -0.000000093 -0.000000040 0.000000025 14 6 0.000000527 -0.000001129 -0.000000598 15 6 0.000001847 -0.000000869 -0.000000886 16 6 0.000000408 -0.000001526 -0.000000765 17 6 0.000000159 -0.000002593 -0.000001131 18 6 0.000000437 -0.000001519 -0.000000713 19 6 0.000001185 0.000000781 0.000000028 20 6 0.000000632 -0.000000920 -0.000000563 21 6 0.000000208 -0.000001456 -0.000000641 22 6 0.000000346 -0.000000907 -0.000000481 23 6 0.000000930 0.000000206 -0.000000215 24 6 0.000001387 0.000000738 -0.000000083 25 6 0.000001217 0.000000187 -0.000000259 26 6 -0.000000012 0.000000402 0.000000177 27 6 0.000000509 0.000001491 0.000000471 28 6 0.000000542 0.000001849 0.000000598 29 6 0.000000071 0.000001180 0.000000476 30 6 -0.000000442 0.000000091 0.000000154 31 6 -0.000000471 -0.000000266 0.000000015 32 1 -0.000002819 0.000002939 0.000002015 33 1 -0.000002591 0.000000806 0.000001077 34 1 0.000000496 0.000000553 0.000000094 35 1 0.000000128 -0.000001753 -0.000000754 36 1 0.000000034 -0.000003282 -0.000001363 37 1 -0.000000284 -0.000002286 -0.000000861 38 1 0.000000038 -0.000001315 -0.000000548 39 1 0.000001844 0.000001580 0.000000139 40 1 0.000001543 0.000000590 -0.000000196 41 1 0.000000869 0.000002037 0.000000601 42 1 0.000000122 0.000001503 0.000000587 43 1 -0.000000816 -0.000000468 0.000000036 44 1 -0.000001855 -0.000000904 0.000000148 45 1 -0.000001478 -0.000000573 0.000000191 46 1 0.000002266 -0.000000197 -0.000000716 47 1 0.000002296 -0.000001628 -0.000001319 48 1 0.000001952 -0.000000618 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001251 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 0.000000032 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= 1.96D-11 DEPred=-1.09D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.88452707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49153 0.50847 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 3.27702 -0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.351979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947464 6.664917 2 9 0 -2.011505 10.803142 2.889737 3 9 0 2.350432 9.529463 -0.057390 4 8 0 1.107022 8.410677 4.442216 5 7 0 1.134173 11.170695 5.057505 6 7 0 2.182720 10.901418 5.860913 7 7 0 2.701749 12.555598 4.412708 8 7 0 -0.483065 7.355952 6.490669 9 7 0 3.712694 4.225001 12.039367 10 6 0 3.095493 11.756026 5.439316 11 6 0 1.462222 12.152980 4.199064 12 6 0 -0.086747 10.392944 5.137922 13 6 0 -0.044994 9.172811 4.182697 14 6 0 -1.330247 8.307957 4.366115 15 6 0 -1.303582 7.079377 3.446959 16 6 0 -1.463253 7.860837 5.798745 17 6 0 -2.194708 7.255934 8.035818 18 6 0 -0.876003 7.013146 7.769668 19 6 0 2.938085 4.698294 11.320499 20 6 0 0.107474 6.424448 8.696818 21 6 0 -0.142998 6.372014 10.074296 22 6 0 0.779599 5.803821 10.938403 23 6 0 1.975770 5.285771 10.427671 24 6 0 2.242412 5.340253 9.055335 25 6 0 1.310182 5.907534 8.199281 26 6 0 0.061079 9.664469 2.744107 27 6 0 1.175291 9.353172 1.965815 28 6 0 1.265838 9.842493 0.671814 29 6 0 0.286640 10.641016 0.103425 30 6 0 -0.829849 10.957618 0.870884 31 6 0 -0.920229 10.467504 2.162851 32 1 0 4.075916 11.808798 5.890954 33 1 0 0.774571 12.537125 3.457954 34 1 0 0.973774 7.975260 5.303787 35 1 0 -2.195502 8.928249 4.118767 36 1 0 -2.751224 7.051423 8.938371 37 1 0 -1.057096 6.792562 10.479343 38 1 0 0.584390 5.766360 12.004037 39 1 0 3.171409 4.937504 8.667884 40 1 0 1.505826 5.947225 7.134018 41 1 0 1.965605 8.736364 2.373615 42 1 0 0.400004 11.002645 -0.911412 43 1 0 -1.629125 11.578430 0.483684 44 1 0 -0.935014 11.038171 4.903696 45 1 0 -0.171302 10.052917 6.171594 46 1 0 -0.415652 6.478942 3.655548 47 1 0 -2.191448 6.465195 3.611190 48 1 0 -1.283123 7.386013 2.398787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828286 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660530 4.226026 4.800438 0.000000 5 N 5.455302 3.837917 5.507729 2.827900 0.000000 6 N 5.987598 5.140922 6.077557 3.061637 1.348119 7 N 7.641820 5.254076 5.409500 4.441216 2.188838 8 N 2.555509 5.214016 7.458548 2.799461 4.384254 9 N 9.343828 12.639388 13.278727 9.056827 10.180267 10 C 7.260393 5.787035 5.977163 4.017410 2.082106 11 C 6.584066 3.950087 5.078303 3.766978 1.345147 12 C 4.072501 2.987858 5.803164 2.416294 1.449831 13 C 4.022189 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723265 3.831198 5.624517 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252871 9.556529 5.014861 5.939457 18 C 2.539534 6.282290 8.832020 4.117939 5.355544 19 C 8.188716 11.525857 12.375052 8.027787 9.185379 20 C 3.984517 7.575304 9.555530 4.800609 6.068408 21 C 4.696665 8.645468 10.901273 6.118744 7.058803 22 C 6.071687 9.877474 11.715604 7.007378 7.969568 23 C 6.755367 10.156782 11.317500 6.807749 8.011199 24 C 6.293536 9.271115 10.030100 5.656632 7.155759 25 C 4.977568 7.949329 9.075963 4.519130 6.132096 26 C 5.240828 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650570 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801856 3.615423 2.349607 4.946973 5.053888 30 C 6.868947 2.344342 3.607701 4.795079 4.629317 31 C 5.549087 1.353477 4.062833 3.679102 3.618573 32 H 8.065737 6.861148 6.599656 4.739240 3.123406 33 H 6.731975 3.330434 4.887434 4.255216 2.134246 34 H 4.165587 4.768275 5.749169 0.974499 3.208923 35 H 2.834425 2.249354 6.202198 3.358447 4.122685 36 H 2.452826 7.156016 10.634439 6.078573 6.864826 37 H 4.417730 8.637000 11.407218 6.614273 7.305206 38 H 6.771101 10.732116 12.757659 8.027869 8.818356 39 H 7.120635 9.729096 9.893963 5.846443 7.485843 40 H 4.918532 7.346119 8.078499 3.670618 5.633354 41 H 6.582505 4.511691 2.585901 2.263260 3.717595 42 H 8.834314 4.505986 2.589167 5.989950 6.016246 43 H 7.291841 2.556634 4.508647 5.761175 5.359282 44 H 4.094795 2.295671 6.138626 3.359554 2.079124 45 H 3.531320 3.836635 6.740429 2.705885 2.048142 46 H 4.207392 4.672464 5.544620 2.582438 5.136146 47 H 3.481057 4.401211 6.593701 3.918598 5.940818 48 H 4.619230 3.528221 4.881588 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480328 6.441839 0.000000 9 N 9.224351 11.339611 7.628584 0.000000 10 C 1.319565 1.359512 5.768195 10.032844 0.000000 11 C 2.201651 1.320671 5.661014 11.374877 2.088868 12 C 2.435517 3.602599 3.348181 10.005459 3.474979 13 C 3.281342 4.363571 2.969784 10.016402 4.256143 14 C 4.615344 5.856758 2.477451 10.048909 5.712102 15 C 5.708719 6.853054 3.164477 10.350843 6.722528 16 C 4.747854 6.427217 1.301705 8.885668 6.006983 17 C 6.097675 8.073949 2.308074 7.753215 7.414774 18 C 5.302622 7.401910 1.381215 6.860045 6.610464 19 C 8.297976 10.464735 6.488041 1.157927 9.188291 20 C 5.691421 7.916746 2.466481 5.385890 6.925699 21 C 6.608863 8.853411 3.731778 4.830892 7.807590 22 C 7.330426 9.584668 4.877065 3.508253 8.428053 23 C 7.241105 9.463468 5.082471 2.596093 8.246313 24 C 6.413614 8.592217 4.250739 3.508555 7.413871 25 C 5.582845 7.776333 2.869321 4.832105 6.708920 26 C 3.968108 4.256289 4.434194 11.372069 4.565789 27 C 4.310890 4.309628 5.216641 11.585033 4.639622 28 C 5.374825 4.839118 6.565107 12.913736 5.453285 29 C 6.067256 5.297952 7.223641 13.977475 6.132261 30 C 5.829161 5.250737 6.683879 13.809338 6.075881 31 C 4.846880 4.747706 5.348166 12.568946 5.340555 32 H 2.099626 2.152036 6.400922 9.769794 1.080737 33 H 3.229959 2.150793 6.133805 12.303032 3.150014 34 H 3.214707 4.975883 1.978538 8.181330 4.337540 35 H 5.108552 6.101404 3.321216 10.943638 6.142865 36 H 6.974025 8.972875 3.350899 7.706300 8.280144 37 H 6.979184 9.173089 4.068960 5.637104 8.202551 38 H 8.164646 10.402174 5.836393 3.487595 9.234570 39 H 6.665198 8.738562 4.893295 3.488201 7.544645 40 H 5.159749 7.246127 2.520733 5.647900 6.256295 41 H 4.110455 4.391623 4.985143 10.808860 4.448991 42 H 7.003764 6.004661 8.298734 14.987763 6.940100 43 H 6.625942 5.928621 7.431464 14.701760 6.849221 44 H 3.264236 3.971108 4.035031 10.905882 4.128824 45 H 2.521487 4.196607 2.733611 9.136782 3.756163 46 H 5.583321 6.871480 2.968434 9.613111 6.584648 47 H 6.623797 7.853587 3.464596 10.531454 7.699785 48 H 6.029632 6.830790 4.169472 11.308889 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216293 4.762576 4.810637 3.914175 4.677917 18 C 6.680899 4.355691 4.268617 3.669748 4.344310 19 C 10.414671 8.933248 8.936906 8.922544 9.254941 20 C 7.408186 5.334081 5.287158 4.936561 5.475494 21 C 8.397301 6.367011 6.524187 6.143352 6.765273 22 C 9.284206 7.446891 7.594051 7.342827 7.879620 23 C 9.285357 7.636665 7.628386 7.536964 7.918429 24 C 8.402697 6.804469 6.607823 6.599996 6.859483 25 C 7.418251 5.607337 5.350839 5.237085 5.548832 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592862 3.568771 2.536965 3.623760 3.675424 28 C 4.221186 4.698788 3.806975 4.768891 4.683819 29 C 4.521315 5.054416 4.348111 5.121329 5.137441 30 C 4.214174 4.367914 3.843129 4.414492 4.679886 31 C 3.558520 3.090518 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537732 4.810496 5.840021 34 H 4.348832 2.645262 1.931026 2.509667 3.071932 35 H 4.876913 2.762400 2.165313 1.092981 2.159902 36 H 8.138799 5.719144 5.868594 4.950109 5.679090 37 H 8.632668 6.514223 6.807179 6.304172 7.042545 38 H 10.123097 8.306577 8.554144 8.274261 8.860702 39 H 8.657643 7.268978 6.957009 7.080260 7.202168 40 H 6.864929 5.126900 4.638938 4.612771 4.771681 41 H 3.906267 3.820707 2.739667 3.875078 3.819064 42 H 5.344955 6.099435 5.431047 6.173120 6.106524 43 H 4.867297 5.044427 4.688195 5.085135 5.397079 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001378 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024272 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758811 10.319621 6.777511 27 C 4.886750 7.252602 6.585457 10.596483 7.417821 28 C 6.136800 8.537811 7.935504 11.943773 8.799178 29 C 6.574815 8.974337 8.560635 12.967994 9.573816 30 C 5.854491 8.179338 7.946962 12.750330 9.092494 31 C 4.506586 6.813973 6.585663 11.490558 7.752110 32 H 6.802741 8.040506 7.144883 9.018530 7.253456 33 H 5.688130 7.593710 7.199279 11.311396 8.078090 34 H 2.489413 4.245080 3.229228 7.127262 3.829903 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209929 6.601514 2.936596 37 H 4.818109 2.734902 2.724663 4.588571 2.160815 38 H 6.861874 5.068429 4.649419 2.673550 3.405616 39 H 6.185299 5.879611 4.636445 2.673580 3.405810 40 H 3.776280 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337318 9.863998 6.984304 42 H 7.639953 10.041081 9.638748 13.993083 10.647232 43 H 6.488288 8.720011 8.631025 13.624693 9.850629 44 H 3.342992 5.069747 4.941468 9.816838 6.063085 45 H 2.571647 3.923343 3.505803 8.053044 4.429477 46 H 2.756881 4.791191 4.174120 8.553931 5.068632 47 H 2.695085 4.494732 4.395860 9.426957 5.581247 48 H 3.437676 5.711745 5.399180 10.229340 6.521010 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038258 9.086658 9.048547 7.955417 6.740456 27 C 8.739145 9.657215 9.422714 8.216055 7.123673 28 C 10.121053 11.043104 10.790944 9.565944 8.494035 29 C 10.854826 11.875951 11.752527 10.585831 9.433789 30 C 10.305451 11.423960 11.461829 10.391285 9.153604 31 C 8.942489 10.082146 10.175679 9.154089 7.887113 32 H 8.053459 8.508947 8.218412 7.430822 6.913940 33 H 9.089913 10.064518 10.129263 9.234727 8.168141 34 H 5.155128 6.041668 5.872950 4.756765 3.573870 35 H 6.798194 8.069740 8.394607 7.545760 6.169694 36 H 2.924853 4.245391 5.261180 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326875 9.130279 8.762107 7.500371 6.509242 42 H 11.934127 12.945655 12.796113 11.610047 10.478230 43 H 11.013410 12.183973 12.307547 11.286136 10.016438 44 H 7.009666 8.170435 8.489822 7.732943 6.498093 45 H 5.364787 6.456121 6.741647 6.029194 4.846701 46 H 6.425426 7.411098 7.280399 6.125325 4.893926 47 H 6.780603 7.934267 8.075963 7.110790 5.798532 48 H 7.825697 8.926544 8.915963 7.805393 6.523562 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463556 6.245184 7.015542 7.070512 33 H 3.044798 3.539012 3.907040 3.884092 3.429568 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287384 8.326590 9.605354 10.008500 9.167027 37 H 8.326586 9.166266 10.530229 11.147910 10.474818 38 H 10.060586 10.676154 12.062276 12.863727 12.365125 39 H 8.192038 8.270450 9.572213 10.686529 10.632264 40 H 5.930979 6.198391 7.549225 8.540921 8.353817 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347474 3.694252 4.800371 5.516671 5.290033 47 H 4.007626 4.731025 5.656757 5.990227 5.435539 48 H 2.667862 3.178203 3.938773 4.281108 3.911049 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972031 4.165192 0.000000 34 H 4.434412 4.966292 4.925179 0.000000 35 H 2.796647 7.125229 4.720380 3.515220 0.000000 36 H 7.805756 8.861670 8.518164 5.285763 5.201912 37 H 9.093293 8.518436 9.254994 5.684153 6.805443 38 H 11.009704 9.277477 10.904813 7.065706 8.938837 39 H 9.467728 7.466201 9.520632 5.037332 8.088525 40 H 7.143611 6.519863 7.581224 2.783119 5.628327 41 H 3.371841 5.124933 4.127970 3.185736 4.516324 42 H 3.388286 7.773957 4.646105 6.937072 6.028472 43 H 2.134547 7.863786 3.942478 6.556776 4.534101 44 H 2.799662 5.165071 2.694385 3.631111 2.580061 45 H 4.099121 4.604426 3.798658 2.526054 3.094570 46 H 4.288517 7.319740 6.177156 2.624150 3.062930 47 H 4.442090 8.545834 6.759370 3.894074 2.514813 48 H 3.111743 7.776603 5.647113 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709141 2.464195 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866674 10.172202 7.450042 5.536436 42 H 11.070710 12.230995 13.937772 11.671741 9.566037 43 H 9.655809 11.097069 13.091919 11.581371 9.260957 44 H 5.955786 7.009133 8.973038 8.261353 6.070401 45 H 4.829081 5.474600 7.277570 6.600957 4.538252 46 H 5.804381 6.861048 8.438312 6.353467 4.009308 47 H 5.388495 6.968891 8.867555 7.527565 5.133074 48 H 6.710696 8.105471 9.918251 8.070913 5.680736 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966491 4.506681 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522740 6.479685 6.126828 4.755437 4.377613 47 H 4.896008 6.910717 6.020189 4.915415 4.848547 48 H 3.518283 5.183662 4.622088 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928895166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000013 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 5.11D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2042 1040. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2201 1115. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000165 -0.000003014 -0.000001251 2 9 -0.000000996 -0.000001311 -0.000000264 3 9 0.000001019 0.000002892 0.000000908 4 8 0.000000438 0.000000856 0.000000234 5 7 -0.000002188 0.000000779 0.000000795 6 7 -0.000001913 0.000001361 0.000001358 7 7 -0.000003055 0.000002038 0.000001776 8 7 0.000000655 -0.000000801 -0.000000683 9 7 0.000001284 0.000001284 0.000000135 10 6 -0.000002596 0.000002321 0.000001513 11 6 -0.000002313 0.000001367 0.000001133 12 6 -0.000001479 -0.000000338 0.000000281 13 6 -0.000000117 -0.000000057 0.000000038 14 6 0.000000551 -0.000001078 -0.000000540 15 6 0.000001839 -0.000000877 -0.000000876 16 6 0.000000326 -0.000001495 -0.000000817 17 6 0.000000090 -0.000002652 -0.000001156 18 6 0.000000374 -0.000001537 -0.000000597 19 6 0.000001205 0.000000706 0.000000081 20 6 0.000000635 -0.000000941 -0.000000521 21 6 0.000000197 -0.000001434 -0.000000613 22 6 0.000000325 -0.000000839 -0.000000459 23 6 0.000000928 0.000000233 -0.000000218 24 6 0.000001383 0.000000721 -0.000000151 25 6 0.000001242 0.000000123 -0.000000291 26 6 0.000000001 0.000000401 0.000000168 27 6 0.000000489 0.000001465 0.000000469 28 6 0.000000547 0.000001853 0.000000592 29 6 0.000000083 0.000001188 0.000000478 30 6 -0.000000431 0.000000116 0.000000168 31 6 -0.000000471 -0.000000256 0.000000004 32 1 -0.000002842 0.000002915 0.000002009 33 1 -0.000002590 0.000000794 0.000001097 34 1 0.000000508 0.000000556 0.000000082 35 1 0.000000137 -0.000001763 -0.000000749 36 1 0.000000041 -0.000003316 -0.000001377 37 1 -0.000000265 -0.000002266 -0.000000866 38 1 0.000000057 -0.000001272 -0.000000540 39 1 0.000001841 0.000001556 0.000000131 40 1 0.000001524 0.000000551 -0.000000212 41 1 0.000000859 0.000002018 0.000000598 42 1 0.000000128 0.000001512 0.000000590 43 1 -0.000000810 -0.000000449 0.000000044 44 1 -0.000001842 -0.000000896 0.000000157 45 1 -0.000001479 -0.000000571 0.000000194 46 1 0.000002262 -0.000000198 -0.000000726 47 1 0.000002303 -0.000001626 -0.000001322 48 1 0.000001951 -0.000000618 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000040 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= -1.41D-11 DEPred=-6.35D-12 R= 2.22D+00 Trust test= 2.22D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.97864644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55895 0.44105 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 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 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-0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.381785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947459 6.664915 2 9 0 -2.011505 10.803143 2.889738 3 9 0 2.350431 9.529465 -0.057390 4 8 0 1.107021 8.410675 4.442214 5 7 0 1.134174 11.170692 5.057507 6 7 0 2.182721 10.901413 5.860915 7 7 0 2.701750 12.555595 4.412711 8 7 0 -0.483066 7.355950 6.490668 9 7 0 3.712697 4.225011 12.039368 10 6 0 3.095494 11.756021 5.439318 11 6 0 1.462223 12.152978 4.199067 12 6 0 -0.086747 10.392941 5.137923 13 6 0 -0.044995 9.172809 4.182697 14 6 0 -1.330248 8.307956 4.366114 15 6 0 -1.303583 7.079376 3.446956 16 6 0 -1.463254 7.860835 5.798743 17 6 0 -2.194709 7.255929 8.035816 18 6 0 -0.876004 7.013144 7.769667 19 6 0 2.938088 4.698301 11.320500 20 6 0 0.107473 6.424448 8.696817 21 6 0 -0.142996 6.372019 10.074296 22 6 0 0.779601 5.803829 10.938403 23 6 0 1.975772 5.285775 10.427672 24 6 0 2.242412 5.340252 9.055334 25 6 0 1.310180 5.907531 8.199280 26 6 0 0.061078 9.664470 2.744107 27 6 0 1.175290 9.353172 1.965815 28 6 0 1.265838 9.842495 0.671814 29 6 0 0.286640 10.641020 0.103427 30 6 0 -0.829849 10.957621 0.870886 31 6 0 -0.920229 10.467506 2.162852 32 1 0 4.075917 11.808792 5.890956 33 1 0 0.774572 12.537123 3.457957 34 1 0 0.973774 7.975257 5.303785 35 1 0 -2.195503 8.928248 4.118766 36 1 0 -2.751226 7.051417 8.938369 37 1 0 -1.057094 6.792569 10.479342 38 1 0 0.584394 5.766372 12.004037 39 1 0 3.171407 4.937501 8.667884 40 1 0 1.505822 5.947218 7.134016 41 1 0 1.965604 8.736363 2.373614 42 1 0 0.400005 11.002650 -0.911410 43 1 0 -1.629123 11.578435 0.483687 44 1 0 -0.935014 11.038169 4.903698 45 1 0 -0.171302 10.052913 6.171595 46 1 0 -0.415654 6.478941 3.655545 47 1 0 -2.191450 6.465194 3.611187 48 1 0 -1.283124 7.386014 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828287 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660531 4.226026 4.800438 0.000000 5 N 5.455303 3.837917 5.507729 2.827900 0.000000 6 N 5.987600 5.140922 6.077557 3.061637 1.348120 7 N 7.641822 5.254075 5.409500 4.441215 2.188838 8 N 2.555509 5.214015 7.458548 2.799461 4.384252 9 N 9.343829 12.639384 13.278726 9.056825 10.180258 10 C 7.260395 5.787034 5.977162 4.017410 2.082106 11 C 6.584068 3.950086 5.078303 3.766978 1.345147 12 C 4.072502 2.987858 5.803164 2.416294 1.449831 13 C 4.022189 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840138 15 C 3.723264 3.831199 5.624517 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957839 4.272144 17 C 1.716959 6.252871 9.556529 5.014861 5.939457 18 C 2.539534 6.282289 8.832020 4.117939 5.355542 19 C 8.188716 11.525854 12.375051 8.027785 9.185371 20 C 3.984517 7.575303 9.555529 4.800608 6.068404 21 C 4.696665 8.645465 10.901271 6.118742 7.058796 22 C 6.071687 9.877470 11.715602 7.007376 7.969560 23 C 6.755367 10.156779 11.317499 6.807747 8.011192 24 C 6.293535 9.271114 10.030101 5.656631 7.155756 25 C 4.977568 7.949329 9.075964 4.519131 6.132094 26 C 5.240828 2.369259 3.620463 2.355752 2.961766 27 C 6.417440 3.621010 2.346358 2.650569 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801856 3.615423 2.349607 4.946973 5.053887 30 C 6.868948 2.344342 3.607701 4.795079 4.629317 31 C 5.549088 1.353477 4.062833 3.679102 3.618572 32 H 8.065738 6.861147 6.599656 4.739240 3.123406 33 H 6.731977 3.330433 4.887434 4.255216 2.134246 34 H 4.165588 4.768275 5.749169 0.974499 3.208923 35 H 2.834426 2.249355 6.202198 3.358447 4.122685 36 H 2.452826 7.156016 10.634439 6.078573 6.864826 37 H 4.417730 8.636995 11.407215 6.614270 7.305197 38 H 6.771102 10.732111 12.757656 8.027866 8.818345 39 H 7.120635 9.729096 9.893965 5.846444 7.485841 40 H 4.918531 7.346121 8.078501 3.670621 5.633356 41 H 6.582505 4.511691 2.585901 2.263259 3.717595 42 H 8.834314 4.505986 2.589167 5.989950 6.016246 43 H 7.291842 2.556634 4.508647 5.761175 5.359281 44 H 4.094796 2.295671 6.138626 3.359554 2.079124 45 H 3.531321 3.836635 6.740429 2.705885 2.048142 46 H 4.207391 4.672465 5.544620 2.582437 5.136145 47 H 3.481056 4.401212 6.593701 3.918598 5.940818 48 H 4.619229 3.528222 4.881588 3.307314 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480325 6.441837 0.000000 9 N 9.224341 11.339601 7.628584 0.000000 10 C 1.319565 1.359512 5.768193 10.032832 0.000000 11 C 2.201651 1.320671 5.661012 11.374868 2.088868 12 C 2.435517 3.602599 3.348178 10.005453 3.474979 13 C 3.281342 4.363571 2.969783 10.016399 4.256143 14 C 4.615344 5.856758 2.477450 10.048909 5.712102 15 C 5.708719 6.853053 3.164478 10.350846 6.722528 16 C 4.747854 6.427217 1.301705 8.885668 6.006983 17 C 6.097675 8.073949 2.308075 7.753216 7.414774 18 C 5.302620 7.401908 1.381215 6.860045 6.610462 19 C 8.297967 10.464725 6.488041 1.157927 9.188280 20 C 5.691416 7.916742 2.466481 5.385890 6.925695 21 C 6.608854 8.853403 3.731777 4.830893 7.807581 22 C 7.330416 9.584658 4.877065 3.508253 8.428042 23 C 7.241097 9.463460 5.082471 2.596093 8.246304 24 C 6.413610 8.592212 4.250739 3.508555 7.413866 25 C 5.582843 7.776331 2.869321 4.832105 6.708917 26 C 3.968109 4.256288 4.434193 11.372067 4.565788 27 C 4.310890 4.309628 5.216640 11.585031 4.639621 28 C 5.374825 4.839118 6.565107 12.913734 5.453284 29 C 6.067256 5.297951 7.223640 13.977473 6.132260 30 C 5.829161 5.250736 6.683879 13.809336 6.075880 31 C 4.846879 4.747706 5.348166 12.568943 5.340555 32 H 2.099626 2.152036 6.400920 9.769781 1.080737 33 H 3.229959 2.150793 6.133803 12.303024 3.150013 34 H 3.214706 4.975882 1.978538 8.181328 4.337538 35 H 5.108552 6.101404 3.321216 10.943637 6.142866 36 H 6.974025 8.972875 3.350899 7.706301 8.280144 37 H 6.979174 9.173079 4.068959 5.637104 8.202541 38 H 8.164634 10.402162 5.836392 3.487595 9.234558 39 H 6.665195 8.738560 4.893296 3.488201 7.544642 40 H 5.159751 7.246129 2.520735 5.647900 6.256297 41 H 4.110456 4.391624 4.985143 10.808859 4.448991 42 H 7.003764 6.004659 8.298734 14.987761 6.940099 43 H 6.625941 5.928620 7.431463 14.701757 6.849220 44 H 3.264236 3.971108 4.035029 10.905876 4.128824 45 H 2.521487 4.196608 2.733608 9.136775 3.756163 46 H 5.583321 6.871479 2.968436 9.613114 6.584647 47 H 6.623797 7.853586 3.464597 10.531458 7.699784 48 H 6.029632 6.830789 4.169473 11.308891 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956859 2.518798 1.506663 2.483359 17 C 7.216293 4.762576 4.810636 3.914175 4.677917 18 C 6.680897 4.355689 4.268616 3.669748 4.344311 19 C 10.414662 8.933242 8.936904 8.922544 9.254944 20 C 7.408182 5.334078 5.287156 4.936561 5.475496 21 C 8.397293 6.367005 6.524184 6.143351 6.765275 22 C 9.284197 7.446884 7.594047 7.342827 7.879623 23 C 9.285350 7.636659 7.628384 7.536964 7.918432 24 C 8.402693 6.804466 6.607822 6.599996 6.859485 25 C 7.418249 5.607336 5.350839 5.237085 5.548834 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592862 3.568772 2.536965 3.623760 3.675423 28 C 4.221185 4.698788 3.806975 4.768891 4.683819 29 C 4.521314 5.054416 4.348111 5.121330 5.137441 30 C 4.214173 4.367913 3.843129 4.414492 4.679887 31 C 3.558520 3.090518 2.553830 3.112256 3.643529 32 H 3.132467 4.460881 5.181551 6.618732 7.568324 33 H 1.081515 2.856864 3.537732 4.810496 5.840022 34 H 4.348831 2.645262 1.931025 2.509668 3.071933 35 H 4.876914 2.762401 2.165313 1.092981 2.159902 36 H 8.138799 5.719144 5.868594 4.950109 5.679090 37 H 8.632658 6.514215 6.807175 6.304171 7.042547 38 H 10.123086 8.306569 8.554140 8.274260 8.860704 39 H 8.657641 7.268976 6.957009 7.080261 7.202170 40 H 6.864931 5.126902 4.638940 4.612772 4.771682 41 H 3.906267 3.820707 2.739666 3.875078 3.819064 42 H 5.344954 6.099435 5.431047 6.173120 6.106524 43 H 4.867296 5.044426 4.688195 5.085135 5.397080 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001377 4.198217 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758810 10.319619 6.777510 27 C 4.886750 7.252602 6.585457 10.596482 7.417820 28 C 6.136800 8.537811 7.935504 11.943771 8.799178 29 C 6.574815 8.974337 8.560635 12.967992 9.573816 30 C 5.854491 8.179338 7.946962 12.750328 9.092493 31 C 4.506586 6.813973 6.585662 11.490555 7.752109 32 H 6.802741 8.040505 7.144880 9.018519 7.253452 33 H 5.688130 7.593710 7.199277 11.311389 8.078086 34 H 2.489414 4.245080 3.229228 7.127260 3.829903 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488736 1.079879 2.209928 6.601515 2.936596 37 H 4.818108 2.734903 2.724663 4.588571 2.160815 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879611 4.636446 2.673580 3.405810 40 H 3.776281 4.027394 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337318 9.863997 6.984304 42 H 7.639954 10.041081 9.638747 13.993081 10.647232 43 H 6.488289 8.720011 8.631024 13.624690 9.850628 44 H 3.342992 5.069746 4.941466 9.816832 6.063081 45 H 2.571647 3.923342 3.505801 8.053037 4.429473 46 H 2.756881 4.791192 4.174121 8.553934 5.068634 47 H 2.695085 4.494732 4.395862 9.426960 5.581250 48 H 3.437677 5.711745 5.399181 10.229342 6.521011 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086655 9.048545 7.955417 6.740456 27 C 8.739143 9.657212 9.422713 8.216055 7.123674 28 C 10.121051 11.043102 10.790943 9.565944 8.494036 29 C 10.854823 11.875948 11.752525 10.585832 9.433790 30 C 10.305448 11.423957 11.461827 10.391285 9.153605 31 C 8.942486 10.082143 10.175677 9.154089 7.887113 32 H 8.053450 8.508936 8.218402 7.430816 6.913938 33 H 9.089906 10.064509 10.129257 9.234724 8.168140 34 H 5.155126 6.041666 5.872949 4.756765 3.573870 35 H 6.798193 8.069739 8.394607 7.545760 6.169695 36 H 2.924855 4.245392 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130277 8.762106 7.500371 6.509243 42 H 11.934125 12.945652 12.796111 11.610047 10.478231 43 H 11.013407 12.183970 12.307545 11.286135 10.016438 44 H 7.009660 8.170428 8.489817 7.732940 6.498092 45 H 5.364780 6.456114 6.741641 6.029191 4.846699 46 H 6.425429 7.411101 7.280402 6.125328 4.893928 47 H 6.780607 7.934270 8.075966 7.110792 5.798534 48 H 7.825698 8.926546 8.915965 7.805395 6.523564 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463556 6.245183 7.015540 7.070511 33 H 3.044798 3.539012 3.907039 3.884091 3.429567 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742966 4.022189 4.969728 5.021710 4.065967 36 H 7.287384 8.326590 9.605354 10.008500 9.167027 37 H 8.326582 9.166263 10.530226 11.147906 10.474813 38 H 10.060583 10.676151 12.062273 12.863723 12.365120 39 H 8.192039 8.270452 9.572214 10.686531 10.632265 40 H 5.930982 6.198394 7.549227 8.540924 8.353819 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917542 4.969182 4.034986 45 H 3.457247 4.471189 5.688342 6.113775 5.417535 46 H 3.347475 3.694252 4.800371 5.516672 5.290034 47 H 4.007626 4.731025 5.656757 5.990228 5.435541 48 H 2.667862 3.178203 3.938773 4.281109 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966291 4.925179 0.000000 35 H 2.796648 7.125229 4.720381 3.515220 0.000000 36 H 7.805757 8.861671 8.518165 5.285764 5.201912 37 H 9.093289 8.518425 9.254985 5.684150 6.805441 38 H 11.009699 9.277463 10.904803 7.065704 8.938836 39 H 9.467728 7.466197 9.520631 5.037332 8.088526 40 H 7.143613 6.519864 7.581226 2.783122 5.628328 41 H 3.371841 5.124933 4.127970 3.185735 4.516324 42 H 3.388286 7.773955 4.646104 6.937072 6.028472 43 H 2.134547 7.863785 3.942476 6.556776 4.534102 44 H 2.799662 5.165072 2.694386 3.631111 2.580061 45 H 4.099121 4.604426 3.798658 2.526054 3.094570 46 H 4.288518 7.319739 6.177156 2.624151 3.062930 47 H 4.442091 8.545833 6.759370 3.894075 2.514814 48 H 3.111744 7.776602 5.647113 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304709 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753672 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866671 10.172199 7.450043 5.536439 42 H 11.070711 12.230991 13.937768 11.671743 9.566039 43 H 9.655809 11.097065 13.091914 11.581372 9.260960 44 H 5.955786 7.009124 8.973030 8.261352 6.070402 45 H 4.829081 5.474592 7.277561 6.600955 4.538253 46 H 5.804382 6.861050 8.438315 6.353470 4.009309 47 H 5.388495 6.968895 8.867559 7.527567 5.133074 48 H 6.710696 8.105472 9.918253 8.070915 5.680737 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966491 4.506681 0.000000 45 H 4.552398 7.169194 6.066692 1.778074 0.000000 46 H 3.522739 6.479686 6.126829 4.755437 4.377613 47 H 4.896007 6.910718 6.020191 4.915416 4.848548 48 H 3.518282 5.183663 4.622090 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722498 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930319296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000007 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 2 cycles NFock= 2 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 0.000000189 -0.000002951 -0.000001228 2 9 -0.000000998 -0.000001320 -0.000000271 3 9 0.000001038 0.000002906 0.000000925 4 8 0.000000453 0.000000877 0.000000238 5 7 -0.000002188 0.000000721 0.000000784 6 7 -0.000001882 0.000001367 0.000001364 7 7 -0.000003047 0.000002008 0.000001796 8 7 0.000000652 -0.000000905 -0.000000698 9 7 0.000001206 0.000001180 0.000000115 10 6 -0.000002649 0.000002424 0.000001524 11 6 -0.000002269 0.000001362 0.000001117 12 6 -0.000001489 -0.000000366 0.000000273 13 6 -0.000000108 -0.000000049 0.000000021 14 6 0.000000540 -0.000001126 -0.000000537 15 6 0.000001855 -0.000000865 -0.000000871 16 6 0.000000308 -0.000001483 -0.000000789 17 6 0.000000115 -0.000002588 -0.000001175 18 6 0.000000372 -0.000001548 -0.000000573 19 6 0.000001319 0.000000742 0.000000125 20 6 0.000000666 -0.000000913 -0.000000548 21 6 0.000000185 -0.000001484 -0.000000635 22 6 0.000000264 -0.000000917 -0.000000474 23 6 0.000000875 0.000000233 -0.000000251 24 6 0.000001416 0.000000769 -0.000000150 25 6 0.000001256 0.000000233 -0.000000266 26 6 -0.000000014 0.000000422 0.000000189 27 6 0.000000540 0.000001510 0.000000466 28 6 0.000000534 0.000001858 0.000000597 29 6 0.000000066 0.000001155 0.000000466 30 6 -0.000000448 0.000000071 0.000000144 31 6 -0.000000484 -0.000000251 0.000000014 32 1 -0.000002850 0.000002924 0.000002017 33 1 -0.000002612 0.000000778 0.000001071 34 1 0.000000498 0.000000558 0.000000103 35 1 0.000000135 -0.000001758 -0.000000759 36 1 0.000000043 -0.000003295 -0.000001372 37 1 -0.000000287 -0.000002306 -0.000000870 38 1 0.000000035 -0.000001339 -0.000000544 39 1 0.000001856 0.000001590 0.000000143 40 1 0.000001548 0.000000608 -0.000000202 41 1 0.000000873 0.000002043 0.000000607 42 1 0.000000118 0.000001495 0.000000585 43 1 -0.000000819 -0.000000476 0.000000033 44 1 -0.000001859 -0.000000888 0.000000137 45 1 -0.000001465 -0.000000560 0.000000202 46 1 0.000002263 -0.000000196 -0.000000720 47 1 0.000002299 -0.000001628 -0.000001318 48 1 0.000001951 -0.000000620 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 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 0.000000410 RMS 0.000000086 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= 2.09D-11 DEPred=-3.38D-12 R=-6.19D+00 Trust test=-6.19D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.76484904D-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: 0.36779 0.63221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64759 0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86864 -0.00000 0.00000 0.00000 0.00000 1.86864 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 -0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91956 0.00000 -0.00000 -0.00000 -0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 -0.00000 -0.00000 0.00000 0.00000 2.13704 A41 2.15803 -0.00000 0.00000 -0.00000 0.00000 2.15803 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 0.00000 -0.00000 0.00000 -0.00000 2.10946 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 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 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 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0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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=-1.095564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947461 6.664918 2 9 0 -2.011505 10.803142 2.889736 3 9 0 2.350433 9.529459 -0.057389 4 8 0 1.107022 8.410678 4.442218 5 7 0 1.134173 11.170698 5.057503 6 7 0 2.182721 10.901423 5.860912 7 7 0 2.701748 12.555600 4.412703 8 7 0 -0.483065 7.355954 6.490671 9 7 0 3.712693 4.224996 12.039365 10 6 0 3.095493 11.756030 5.439312 11 6 0 1.462222 12.152981 4.199060 12 6 0 -0.086747 10.392946 5.137922 13 6 0 -0.044994 9.172812 4.182698 14 6 0 -1.330247 8.307959 4.366117 15 6 0 -1.303583 7.079379 3.446960 16 6 0 -1.463253 7.860839 5.798746 17 6 0 -2.194709 7.255931 8.035818 18 6 0 -0.876004 7.013146 7.769669 19 6 0 2.938085 4.698290 11.320498 20 6 0 0.107474 6.424448 8.696819 21 6 0 -0.142999 6.372010 10.074297 22 6 0 0.779598 5.803817 10.938403 23 6 0 1.975770 5.285769 10.427671 24 6 0 2.242413 5.340254 9.055335 25 6 0 1.310183 5.907537 8.199282 26 6 0 0.061079 9.664469 2.744108 27 6 0 1.175291 9.353171 1.965816 28 6 0 1.265839 9.842491 0.671815 29 6 0 0.286641 10.641013 0.103425 30 6 0 -0.829848 10.957616 0.870884 31 6 0 -0.920229 10.467504 2.162851 32 1 0 4.075916 11.808803 5.890950 33 1 0 0.774570 12.537124 3.457950 34 1 0 0.973774 7.975262 5.303789 35 1 0 -2.195502 8.928251 4.118769 36 1 0 -2.751225 7.051418 8.938371 37 1 0 -1.057098 6.792556 10.479343 38 1 0 0.584389 5.766353 12.004036 39 1 0 3.171410 4.937507 8.667884 40 1 0 1.505827 5.947230 7.134019 41 1 0 1.965606 8.736363 2.373618 42 1 0 0.400005 11.002641 -0.911413 43 1 0 -1.629123 11.578428 0.483682 44 1 0 -0.935014 11.038173 4.903695 45 1 0 -0.171301 10.052921 6.171594 46 1 0 -0.415654 6.478943 3.655550 47 1 0 -2.191449 6.465197 3.611192 48 1 0 -1.283124 7.386015 2.398789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828289 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660530 4.226026 4.800438 0.000000 5 N 5.455306 3.837916 5.507728 2.827900 0.000000 6 N 5.987603 5.140922 6.077557 3.061638 1.348120 7 N 7.641824 5.254074 5.409498 4.441215 2.188838 8 N 2.555508 5.214016 7.458547 2.799461 4.384255 9 N 9.343829 12.639390 13.278725 9.056827 10.180272 10 C 7.260398 5.787033 5.977161 4.017411 2.082106 11 C 6.584070 3.950085 5.078301 3.766978 1.345147 12 C 4.072505 2.987858 5.803164 2.416294 1.449831 13 C 4.022190 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978213 5.882761 2.440620 3.840137 15 C 3.723263 3.831197 5.624517 2.928124 5.027464 16 C 1.734123 4.173736 7.184902 2.957838 4.272146 17 C 1.716959 6.252874 9.556529 5.014861 5.939462 18 C 2.539534 6.282292 8.832019 4.117939 5.355548 19 C 8.188716 11.525859 12.375049 8.027787 9.185383 20 C 3.984517 7.575306 9.555528 4.800608 6.068412 21 C 4.696665 8.645471 10.901272 6.118745 7.058809 22 C 6.071687 9.877477 11.715603 7.007378 7.969574 23 C 6.755367 10.156783 11.317498 6.807748 8.011203 24 C 6.293535 9.271115 10.030096 5.656630 7.155761 25 C 4.977567 7.949329 9.075960 4.519128 6.132097 26 C 5.240829 2.369259 3.620463 2.355752 2.961765 27 C 6.417440 3.621010 2.346358 2.650569 3.586589 28 C 7.575752 4.072224 1.343901 4.036242 4.584292 29 C 7.801857 3.615424 2.349607 4.946973 5.053887 30 C 6.868949 2.344342 3.607701 4.795079 4.629316 31 C 5.549089 1.353477 4.062833 3.679102 3.618572 32 H 8.065741 6.861147 6.599654 4.739241 3.123406 33 H 6.731978 3.330431 4.887432 4.255216 2.134246 34 H 4.165587 4.768276 5.749169 0.974499 3.208924 35 H 2.834426 2.249354 6.202198 3.358447 4.122684 36 H 2.452826 7.156019 10.634439 6.078573 6.864832 37 H 4.417731 8.637004 11.407218 6.614274 7.305213 38 H 6.771102 10.732119 12.757659 8.027870 8.818363 39 H 7.120635 9.729095 9.893959 5.846441 7.485843 40 H 4.918531 7.346118 8.078494 3.670615 5.633352 41 H 6.582505 4.511692 2.585901 2.263259 3.717594 42 H 8.834315 4.505986 2.589167 5.989950 6.016245 43 H 7.291844 2.556634 4.508647 5.761175 5.359281 44 H 4.094799 2.295671 6.138626 3.359554 2.079124 45 H 3.531324 3.836636 6.740429 2.705885 2.048143 46 H 4.207390 4.672463 5.544618 2.582439 5.136146 47 H 3.481053 4.401210 6.593700 3.918599 5.940818 48 H 4.619228 3.528219 4.881588 3.307316 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480330 6.441840 0.000000 9 N 9.224358 11.339619 7.628584 0.000000 10 C 1.319565 1.359512 5.768197 10.032852 0.000000 11 C 2.201651 1.320671 5.661014 11.374883 2.088868 12 C 2.435518 3.602599 3.348181 10.005462 3.474980 13 C 3.281343 4.363571 2.969784 10.016402 4.256143 14 C 4.615345 5.856758 2.477450 10.048909 5.712102 15 C 5.708721 6.853053 3.164477 10.350843 6.722529 16 C 4.747856 6.427218 1.301705 8.885668 6.006985 17 C 6.097681 8.073955 2.308075 7.753216 7.414780 18 C 5.302626 7.401914 1.381215 6.860045 6.610469 19 C 8.297982 10.464741 6.488042 1.157927 9.188298 20 C 5.691425 7.916751 2.466481 5.385890 6.925704 21 C 6.608870 8.853418 3.731778 4.830893 7.807598 22 C 7.330433 9.584675 4.877065 3.508253 8.428061 23 C 7.241111 9.463474 5.082471 2.596093 8.246319 24 C 6.413618 8.592219 4.250739 3.508556 7.413875 25 C 5.582848 7.776334 2.869321 4.832105 6.708922 26 C 3.968108 4.256287 4.434193 11.372069 4.565787 27 C 4.310889 4.309625 5.216640 11.585033 4.639620 28 C 5.374825 4.839115 6.565106 12.913735 5.453283 29 C 6.067256 5.297949 7.223640 13.977474 6.132259 30 C 5.829161 5.250734 6.683879 13.809339 6.075879 31 C 4.846879 4.747704 5.348166 12.568946 5.340554 32 H 2.099626 2.152036 6.400924 9.769803 1.080737 33 H 3.229959 2.150793 6.133805 12.303037 3.150013 34 H 3.214709 4.975884 1.978538 8.181330 4.337541 35 H 5.108552 6.101403 3.321216 10.943638 6.142865 36 H 6.974031 8.972882 3.350899 7.706301 8.280151 37 H 6.979192 9.173098 4.068960 5.637104 8.202561 38 H 8.164654 10.402184 5.836393 3.487595 9.234580 39 H 6.665200 8.738563 4.893295 3.488201 7.544647 40 H 5.159749 7.246126 2.520733 5.647900 6.256295 41 H 4.110455 4.391622 4.985142 10.808859 4.448990 42 H 7.003764 6.004657 8.298734 14.987762 6.940098 43 H 6.625941 5.928618 7.431463 14.701761 6.849219 44 H 3.264236 3.971108 4.035032 10.905886 4.128824 45 H 2.521488 4.196608 2.733612 9.136786 3.756163 46 H 5.583323 6.871479 2.968435 9.613110 6.584649 47 H 6.623798 7.853586 3.464596 10.531453 7.699785 48 H 6.029633 6.830788 4.169472 11.308888 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551042 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216298 4.762580 4.810638 3.914175 4.677915 18 C 6.680902 4.355694 4.268618 3.669748 4.344309 19 C 10.414676 8.933251 8.936907 8.922544 9.254941 20 C 7.408190 5.334084 5.287158 4.936561 5.475494 21 C 8.397307 6.367015 6.524188 6.143352 6.765273 22 C 9.284213 7.446894 7.594052 7.342827 7.879620 23 C 9.285361 7.636667 7.628386 7.536964 7.918429 24 C 8.402699 6.804469 6.607822 6.599995 6.859483 25 C 7.418252 5.607337 5.350838 5.237084 5.548832 26 C 3.205117 2.506567 1.523982 2.531170 3.006492 27 C 3.592860 3.568771 2.536965 3.623760 3.675423 28 C 4.221184 4.698788 3.806975 4.768891 4.683818 29 C 4.521312 5.054416 4.348111 5.121329 5.137439 30 C 4.214172 4.367914 3.843129 4.414492 4.679884 31 C 3.558518 3.090518 2.553830 3.112255 3.643527 32 H 3.132467 4.460882 5.181551 6.618733 7.568325 33 H 1.081515 2.856864 3.537731 4.810495 5.840019 34 H 4.348832 2.645262 1.931026 2.509668 3.071933 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138805 5.719149 5.868596 4.950109 5.679088 37 H 8.632676 6.514228 6.807181 6.304173 7.042544 38 H 10.123105 8.306582 8.554146 8.274261 8.860701 39 H 8.657643 7.268978 6.957008 7.080259 7.202168 40 H 6.864928 5.126898 4.638935 4.612770 4.771681 41 H 3.906266 3.820707 2.739666 3.875078 3.819064 42 H 5.344953 6.099435 5.431047 6.173119 6.106522 43 H 4.867295 5.044427 4.688195 5.085135 5.397077 44 H 2.736064 1.091209 2.188959 2.810563 4.234379 45 H 3.312030 1.091442 2.178590 2.765465 4.188991 46 H 6.001377 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169644 1.092016 48 H 5.788080 4.239788 2.812106 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715932 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774171 2.455047 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539917 4.939361 3.765106 2.455004 2.421152 25 C 4.155707 3.758876 2.487237 3.722142 1.400446 26 C 3.861021 6.236332 5.758811 10.319621 6.777512 27 C 4.886750 7.252602 6.585457 10.596482 7.417820 28 C 6.136800 8.537812 7.935504 11.943771 8.799178 29 C 6.574815 8.974338 8.560635 12.967994 9.573816 30 C 5.854491 8.179340 7.946963 12.750331 9.092494 31 C 4.506586 6.813975 6.585664 11.490558 7.752111 32 H 6.802743 8.040512 7.144887 9.018539 7.253462 33 H 5.688130 7.593714 7.199281 11.311401 8.078092 34 H 2.489413 4.245080 3.229228 7.127261 3.829903 35 H 2.120821 4.259100 4.328715 9.803632 5.703619 36 H 3.488736 1.079878 2.209929 6.601515 2.936596 37 H 4.818109 2.734902 2.724663 4.588571 2.160815 38 H 6.861875 5.068430 4.649419 2.673550 3.405616 39 H 6.185299 5.879612 4.636446 2.673580 3.405810 40 H 3.776280 4.027395 2.685768 4.597589 2.150692 41 H 4.924949 7.180558 6.337318 9.863997 6.984303 42 H 7.639953 10.041081 9.638748 13.993082 10.647232 43 H 6.488289 8.720013 8.631026 13.624694 9.850630 44 H 3.342993 5.069751 4.941470 9.816841 6.063087 45 H 2.571649 3.923348 3.505807 8.053047 4.429480 46 H 2.756881 4.791190 4.174120 8.553931 5.068632 47 H 2.695085 4.494729 4.395859 9.426956 5.581246 48 H 3.437676 5.711743 5.399180 10.229339 6.521009 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038259 9.086659 9.048547 7.955416 6.740454 27 C 8.739146 9.657215 9.422713 8.216053 7.123671 28 C 10.121054 11.043104 10.790943 9.565941 8.494032 29 C 10.854827 11.875951 11.752526 10.585829 9.433787 30 C 10.305453 11.423962 11.461829 10.391284 9.153603 31 C 8.942491 10.082148 10.175679 9.154088 7.887112 32 H 8.053468 8.508957 8.218419 7.430826 6.913943 33 H 9.089918 10.064523 10.129267 9.234728 8.168141 34 H 5.155128 6.041668 5.872950 4.756764 3.573868 35 H 6.798195 8.069740 8.394608 7.545760 6.169694 36 H 2.924854 4.245392 5.261181 5.279980 4.283661 37 H 1.084666 2.135836 3.386941 3.876049 3.403815 38 H 2.149374 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326874 9.130279 8.762105 7.500368 6.509239 42 H 11.934128 12.945655 12.796112 11.610045 10.478228 43 H 11.013412 12.183975 12.307548 11.286135 10.016437 44 H 7.009670 8.170439 8.489825 7.732944 6.498094 45 H 5.364792 6.456125 6.741650 6.029196 4.846702 46 H 6.425425 7.411098 7.280399 6.125325 4.893926 47 H 6.780602 7.934265 8.075962 7.110789 5.798532 48 H 7.825696 8.926544 8.915962 7.805393 6.523562 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463554 6.245182 7.015539 7.070510 33 H 3.044796 3.539010 3.907037 3.884089 3.429565 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287385 8.326591 9.605355 10.008501 9.167029 37 H 8.326588 9.166267 10.530231 11.147912 10.474821 38 H 10.060588 10.676155 12.062277 12.863729 12.365127 39 H 8.192036 8.270447 9.572209 10.686526 10.632262 40 H 5.930977 6.198387 7.549221 8.540917 8.353814 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347473 3.694251 4.800369 5.516669 5.290031 47 H 4.007626 4.731025 5.656757 5.990226 5.435538 48 H 2.667861 3.178203 3.938772 4.281106 3.911046 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972028 4.165192 0.000000 34 H 4.434412 4.966294 4.925179 0.000000 35 H 2.796648 7.125229 4.720378 3.515220 0.000000 36 H 7.805759 8.861678 8.518170 5.285763 5.201912 37 H 9.093296 8.518445 9.255001 5.684153 6.805444 38 H 11.009706 9.277488 10.904820 7.065707 8.938838 39 H 9.467726 7.466203 9.520632 5.037330 8.088525 40 H 7.143608 6.519863 7.581222 2.783116 5.628326 41 H 3.371841 5.124932 4.127968 3.185735 4.516325 42 H 3.388286 7.773954 4.646102 6.937072 6.028472 43 H 2.134547 7.863784 3.942475 6.556776 4.534102 44 H 2.799663 5.165071 2.694386 3.631111 2.580060 45 H 4.099122 4.604426 3.798658 2.526054 3.094570 46 H 4.288515 7.319741 6.177154 2.624152 3.062930 47 H 4.442089 8.545834 6.759368 3.894075 2.514814 48 H 3.111741 7.776603 5.647110 3.725565 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709142 2.464196 0.000000 39 H 6.294394 4.960129 4.302276 0.000000 40 H 4.753674 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866674 10.172201 7.450038 5.536432 42 H 11.070711 12.230997 13.937773 11.671738 9.566033 43 H 9.655811 11.097073 13.091921 11.581370 9.260955 44 H 5.955790 7.009138 8.973043 8.261353 6.070399 45 H 4.829087 5.474606 7.277576 6.600958 4.538251 46 H 5.804380 6.861047 8.438311 6.353468 4.009309 47 H 5.388491 6.968889 8.867553 7.527565 5.133074 48 H 6.710694 8.105470 9.918250 8.070913 5.680736 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552397 7.169195 6.066693 1.778074 0.000000 46 H 3.522739 6.479682 6.126826 4.755436 4.377614 47 H 4.896008 6.910715 6.020188 4.915415 4.848548 48 H 3.518284 5.183661 4.622086 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927706998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000009 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2503 518. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000056 -0.000002901 -0.000001230 2 9 -0.000000986 -0.000001325 -0.000000275 3 9 0.000001034 0.000002898 0.000000899 4 8 0.000000436 0.000000859 0.000000236 5 7 -0.000001922 0.000000723 0.000000911 6 7 -0.000002186 0.000001462 0.000001039 7 7 -0.000002861 0.000002301 0.000001681 8 7 0.000000610 -0.000000953 -0.000000431 9 7 0.000001348 0.000001241 0.000000200 10 6 -0.000002585 0.000002115 0.000001741 11 6 -0.000002682 0.000001078 0.000001271 12 6 -0.000001342 -0.000000179 0.000000286 13 6 -0.000000088 -0.000000002 0.000000044 14 6 0.000000543 -0.000001080 -0.000000660 15 6 0.000001820 -0.000000878 -0.000000891 16 6 0.000000484 -0.000001601 -0.000000677 17 6 0.000000232 -0.000002647 -0.000001144 18 6 0.000000497 -0.000001494 -0.000000878 19 6 0.000000935 0.000000868 -0.000000172 20 6 0.000000589 -0.000000915 -0.000000592 21 6 0.000000201 -0.000001417 -0.000000642 22 6 0.000000453 -0.000000913 -0.000000464 23 6 0.000001059 0.000000155 -0.000000129 24 6 0.000001355 0.000000711 -0.000000013 25 6 0.000001207 0.000000131 -0.000000282 26 6 -0.000000013 0.000000384 0.000000132 27 6 0.000000464 0.000001472 0.000000498 28 6 0.000000552 0.000001843 0.000000613 29 6 0.000000070 0.000001198 0.000000463 30 6 -0.000000437 0.000000112 0.000000184 31 6 -0.000000457 -0.000000279 0.000000022 32 1 -0.000002774 0.000002953 0.000002013 33 1 -0.000002585 0.000000843 0.000001051 34 1 0.000000482 0.000000554 0.000000069 35 1 0.000000114 -0.000001747 -0.000000764 36 1 0.000000020 -0.000003292 -0.000001359 37 1 -0.000000279 -0.000002261 -0.000000857 38 1 0.000000042 -0.000001270 -0.000000551 39 1 0.000001825 0.000001569 0.000000123 40 1 0.000001527 0.000000558 -0.000000178 41 1 0.000000856 0.000002026 0.000000595 42 1 0.000000128 0.000001513 0.000000586 43 1 -0.000000813 -0.000000453 0.000000041 44 1 -0.000001853 -0.000000928 0.000000170 45 1 -0.000001495 -0.000000583 0.000000152 46 1 0.000002282 -0.000000200 -0.000000711 47 1 0.000002299 -0.000001630 -0.000001319 48 1 0.000001950 -0.000000618 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 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 0.000000209 RMS 0.000000044 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= -1.86D-11 DEPred=-1.10D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.06858405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88309 0.11691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 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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=-3.811689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947463 6.664916 2 9 0 -2.011505 10.803142 2.889738 3 9 0 2.350432 9.529465 -0.057390 4 8 0 1.107022 8.410675 4.442215 5 7 0 1.134172 11.170693 5.057506 6 7 0 2.182720 10.901415 5.860913 7 7 0 2.701747 12.555598 4.412710 8 7 0 -0.483066 7.355950 6.490668 9 7 0 3.712695 4.225007 12.039367 10 6 0 3.095492 11.756024 5.439316 11 6 0 1.462220 12.152980 4.199066 12 6 0 -0.086748 10.392941 5.137923 13 6 0 -0.044995 9.172809 4.182697 14 6 0 -1.330247 8.307955 4.366114 15 6 0 -1.303581 7.079375 3.446957 16 6 0 -1.463254 7.860835 5.798743 17 6 0 -2.194708 7.255933 8.035817 18 6 0 -0.876004 7.013145 7.769667 19 6 0 2.938086 4.698298 11.320500 20 6 0 0.107473 6.424447 8.696817 21 6 0 -0.142996 6.372019 10.074296 22 6 0 0.779601 5.803828 10.938403 23 6 0 1.975771 5.285773 10.427671 24 6 0 2.242410 5.340249 9.055334 25 6 0 1.310179 5.907529 8.199280 26 6 0 0.061079 9.664469 2.744107 27 6 0 1.175290 9.353172 1.965815 28 6 0 1.265838 9.842495 0.671814 29 6 0 0.286641 10.641020 0.103427 30 6 0 -0.829848 10.957621 0.870886 31 6 0 -0.920229 10.467506 2.162852 32 1 0 4.075916 11.808795 5.890954 33 1 0 0.774568 12.537125 3.457958 34 1 0 0.973774 7.975257 5.303785 35 1 0 -2.195502 8.928247 4.118765 36 1 0 -2.751224 7.051423 8.938371 37 1 0 -1.057092 6.792571 10.479343 38 1 0 0.584395 5.766373 12.004037 39 1 0 3.171405 4.937496 8.667883 40 1 0 1.505821 5.947215 7.134016 41 1 0 1.965605 8.736363 2.373615 42 1 0 0.400005 11.002649 -0.911410 43 1 0 -1.629123 11.578434 0.483686 44 1 0 -0.935015 11.038168 4.903698 45 1 0 -0.171302 10.052914 6.171595 46 1 0 -0.415651 6.478941 3.655547 47 1 0 -2.191447 6.465193 3.611188 48 1 0 -1.283122 7.386012 2.398785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828285 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660530 4.226026 4.800438 0.000000 5 N 5.455300 3.837916 5.507729 2.827900 0.000000 6 N 5.987597 5.140921 6.077556 3.061637 1.348120 7 N 7.641819 5.254074 5.409500 4.441216 2.188838 8 N 2.555509 5.214016 7.458548 2.799462 4.384254 9 N 9.343828 12.639385 13.278726 9.056825 10.180262 10 C 7.260393 5.787033 5.977161 4.017410 2.082106 11 C 6.584064 3.950085 5.078304 3.766979 1.345147 12 C 4.072499 2.987858 5.803164 2.416294 1.449831 13 C 4.022188 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840138 15 C 3.723266 3.831200 5.624517 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957839 4.272144 17 C 1.716959 6.252870 9.556529 5.014860 5.939455 18 C 2.539534 6.282289 8.832020 4.117939 5.355543 19 C 8.188716 11.525855 12.375051 8.027786 9.185374 20 C 3.984517 7.575303 9.555529 4.800609 6.068406 21 C 4.696665 8.645465 10.901271 6.118742 7.058797 22 C 6.071687 9.877471 11.715602 7.007376 7.969561 23 C 6.755367 10.156780 11.317500 6.807748 8.011195 24 C 6.293536 9.271115 10.030101 5.656632 7.155760 25 C 4.977568 7.949330 9.075965 4.519132 6.132097 26 C 5.240827 2.369259 3.620463 2.355752 2.961765 27 C 6.417439 3.621010 2.346358 2.650569 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584293 29 C 7.801856 3.615423 2.349607 4.946973 5.053886 30 C 6.868947 2.344342 3.607701 4.795079 4.629316 31 C 5.549086 1.353477 4.062833 3.679102 3.618572 32 H 8.065736 6.861146 6.599654 4.739240 3.123406 33 H 6.731973 3.330432 4.887437 4.255218 2.134246 34 H 4.165587 4.768275 5.749169 0.974498 3.208924 35 H 2.834425 2.249355 6.202197 3.358447 4.122685 36 H 2.452826 7.156014 10.634439 6.078573 6.864823 37 H 4.417730 8.636995 11.407214 6.614270 7.305197 38 H 6.771102 10.732111 12.757656 8.027866 8.818346 39 H 7.120635 9.729097 9.893966 5.846445 7.485845 40 H 4.918531 7.346122 8.078502 3.670623 5.633360 41 H 6.582505 4.511691 2.585901 2.263259 3.717595 42 H 8.834314 4.505986 2.589167 5.989950 6.016245 43 H 7.291841 2.556634 4.508647 5.761175 5.359280 44 H 4.094792 2.295671 6.138627 3.359554 2.079124 45 H 3.531318 3.836636 6.740429 2.705885 2.048142 46 H 4.207393 4.672465 5.544620 2.582437 5.136145 47 H 3.481059 4.401213 6.593701 3.918598 5.940818 48 H 4.619231 3.528223 4.881588 3.307314 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480328 6.441839 0.000000 9 N 9.224345 11.339606 7.628583 0.000000 10 C 1.319565 1.359512 5.768195 10.032838 0.000000 11 C 2.201651 1.320671 5.661014 11.374872 2.088868 12 C 2.435518 3.602599 3.348179 10.005454 3.474979 13 C 3.281342 4.363572 2.969784 10.016399 4.256143 14 C 4.615344 5.856758 2.477450 10.048909 5.712102 15 C 5.708719 6.853054 3.164477 10.350844 6.722528 16 C 4.747854 6.427217 1.301705 8.885667 6.006983 17 C 6.097674 8.073947 2.308075 7.753215 7.414773 18 C 5.302621 7.401909 1.381215 6.860045 6.610463 19 C 8.297971 10.464730 6.488041 1.157927 9.188286 20 C 5.691419 7.916744 2.466481 5.385890 6.925697 21 C 6.608856 8.853404 3.731777 4.830892 7.807583 22 C 7.330419 9.584660 4.877065 3.508253 8.428045 23 C 7.241101 9.463464 5.082471 2.596093 8.246309 24 C 6.413615 8.592218 4.250739 3.508555 7.413872 25 C 5.582848 7.776335 2.869321 4.832105 6.708922 26 C 3.968108 4.256288 4.434193 11.372067 4.565788 27 C 4.310889 4.309628 5.216640 11.585032 4.639621 28 C 5.374824 4.839118 6.565107 12.913735 5.453283 29 C 6.067254 5.297950 7.223640 13.977473 6.132259 30 C 5.829160 5.250735 6.683879 13.809336 6.075878 31 C 4.846878 4.747705 5.348166 12.568943 5.340554 32 H 2.099626 2.152036 6.400922 9.769788 1.080737 33 H 3.229959 2.150793 6.133804 12.303028 3.150014 34 H 3.214708 4.975885 1.978538 8.181329 4.337540 35 H 5.108552 6.101404 3.321216 10.943638 6.142866 36 H 6.974023 8.972872 3.350899 7.706300 8.280142 37 H 6.979174 9.173079 4.068959 5.637104 8.202542 38 H 8.164636 10.402164 5.836392 3.487595 9.234560 39 H 6.665201 8.738567 4.893296 3.488201 7.544649 40 H 5.159756 7.246135 2.520734 5.647899 6.256303 41 H 4.110455 4.391625 4.985143 10.808859 4.448991 42 H 7.003762 6.004658 8.298734 14.987761 6.940097 43 H 6.625940 5.928618 7.431463 14.701758 6.849218 44 H 3.264236 3.971108 4.035030 10.905877 4.128824 45 H 2.521488 4.196608 2.733609 9.136777 3.756163 46 H 5.583320 6.871480 2.968434 9.613112 6.584647 47 H 6.623797 7.853587 3.464595 10.531455 7.699784 48 H 6.029631 6.830790 4.169472 11.308889 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754997 2.547381 1.559964 0.000000 15 C 5.827245 3.914048 2.551042 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483360 17 C 7.216290 4.762573 4.810636 3.914175 4.677918 18 C 6.680897 4.355689 4.268616 3.669747 4.344310 19 C 10.414666 8.933243 8.936904 8.922544 9.254942 20 C 7.408184 5.334079 5.287156 4.936561 5.475494 21 C 8.397294 6.367005 6.524184 6.143351 6.765274 22 C 9.284199 7.446884 7.594048 7.342826 7.879621 23 C 9.285353 7.636661 7.628384 7.536964 7.918430 24 C 8.402698 6.804468 6.607823 6.599996 6.859483 25 C 7.418253 5.607337 5.350840 5.237085 5.548832 26 C 3.205119 2.506567 1.523982 2.531170 3.006494 27 C 3.592863 3.568772 2.536965 3.623760 3.675424 28 C 4.221186 4.698788 3.806975 4.768891 4.683819 29 C 4.521314 5.054416 4.348111 5.121330 5.137442 30 C 4.214172 4.367913 3.843129 4.414492 4.679888 31 C 3.558519 3.090518 2.553830 3.112256 3.643530 32 H 3.132467 4.460881 5.181551 6.618732 7.568323 33 H 1.081515 2.856864 3.537733 4.810496 5.840023 34 H 4.348833 2.645262 1.931025 2.509667 3.071931 35 H 4.876913 2.762401 2.165313 1.092981 2.159902 36 H 8.138796 5.719141 5.868593 4.950109 5.679091 37 H 8.632658 6.514215 6.807174 6.304171 7.042546 38 H 10.123087 8.306569 8.554140 8.274260 8.860703 39 H 8.657646 7.268979 6.957011 7.080260 7.202167 40 H 6.864936 5.126904 4.638941 4.612772 4.771680 41 H 3.906269 3.820707 2.739666 3.875078 3.819063 42 H 5.344954 6.099435 5.431047 6.173120 6.106525 43 H 4.867295 5.044426 4.688195 5.085135 5.397081 44 H 2.736064 1.091209 2.188959 2.810564 4.234380 45 H 3.312030 1.091442 2.178589 2.765465 4.188990 46 H 6.001378 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710403 3.502152 2.169644 1.092016 48 H 5.788083 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715931 3.024273 2.501931 3.721214 1.401046 22 C 5.973088 4.402287 3.774170 2.455046 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939360 3.765106 2.455004 2.421152 25 C 4.155708 3.758876 2.487237 3.722141 1.400446 26 C 3.861021 6.236330 5.758810 10.319619 6.777511 27 C 4.886750 7.252601 6.585457 10.596482 7.417820 28 C 6.136800 8.537811 7.935504 11.943771 8.799178 29 C 6.574815 8.974336 8.560634 12.967993 9.573816 30 C 5.854491 8.179338 7.946962 12.750329 9.092493 31 C 4.506586 6.813972 6.585662 11.490556 7.752109 32 H 6.802741 8.040504 7.144882 9.018525 7.253455 33 H 5.688129 7.593707 7.199277 11.311392 8.078087 34 H 2.489413 4.245080 3.229228 7.127260 3.829903 35 H 2.120821 4.259099 4.328715 9.803631 5.703619 36 H 3.488735 1.079879 2.209928 6.601514 2.936596 37 H 4.818108 2.734902 2.724663 4.588571 2.160816 38 H 6.861874 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879611 4.636445 2.673580 3.405810 40 H 3.776281 4.027394 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863997 6.984304 42 H 7.639954 10.041080 9.638747 13.993081 10.647232 43 H 6.488289 8.720010 8.631024 13.624691 9.850628 44 H 3.342991 5.069743 4.941465 9.816833 6.063081 45 H 2.571646 3.923340 3.505800 8.053039 4.429473 46 H 2.756881 4.791193 4.174121 8.553932 5.068633 47 H 2.695085 4.494733 4.395861 9.426957 5.581248 48 H 3.437677 5.711745 5.399180 10.229340 6.521010 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429128 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038255 9.086655 9.048546 7.955417 6.740457 27 C 8.739143 9.657212 9.422713 8.216056 7.123674 28 C 10.121051 11.043102 10.790943 9.565945 8.494037 29 C 10.854823 11.875948 11.752525 10.585832 9.433790 30 C 10.305448 11.423957 11.461828 10.391286 9.153606 31 C 8.942486 10.082143 10.175677 9.154089 7.887114 32 H 8.053453 8.508940 8.218408 7.430823 6.913943 33 H 9.089906 10.064511 10.129260 9.234728 8.168143 34 H 5.155126 6.041666 5.872949 4.756766 3.573871 35 H 6.798193 8.069739 8.394607 7.545761 6.169695 36 H 2.924854 4.245392 5.261180 5.279979 4.283660 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149374 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326873 9.130277 8.762106 7.500372 6.509244 42 H 11.934125 12.945652 12.796112 11.610048 10.478232 43 H 11.013407 12.183970 12.307546 11.286136 10.016439 44 H 7.009659 8.170428 8.489818 7.732942 6.498093 45 H 5.364780 6.456114 6.741642 6.029193 4.846700 46 H 6.425427 7.411100 7.280400 6.125325 4.893926 47 H 6.780605 7.934268 8.075963 7.110789 5.798531 48 H 7.825697 8.926545 8.915963 7.805393 6.523562 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463554 6.245181 7.015538 7.070509 33 H 3.044799 3.539015 3.907042 3.884092 3.429567 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742966 4.022188 4.969728 5.021710 4.065967 36 H 7.287383 8.326590 9.605354 10.008499 9.167026 37 H 8.326582 9.166262 10.530225 11.147906 10.474813 38 H 10.060583 10.676151 12.062272 12.863723 12.365120 39 H 8.192040 8.270453 9.572216 10.686532 10.632266 40 H 5.930983 6.198395 7.549228 8.540924 8.353820 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034987 45 H 3.457247 4.471189 5.688341 6.113775 5.417535 46 H 3.347475 3.694252 4.800371 5.516672 5.290035 47 H 4.007627 4.731025 5.656758 5.990229 5.435542 48 H 2.667863 3.178203 3.938773 4.281110 3.911051 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966293 4.925181 0.000000 35 H 2.796647 7.125229 4.720380 3.515220 0.000000 36 H 7.805755 8.861669 8.518161 5.285763 5.201912 37 H 9.093288 8.518426 9.254984 5.684150 6.805441 38 H 11.009699 9.277466 10.904803 7.065704 8.938836 39 H 9.467730 7.466206 9.520636 5.037333 8.088526 40 H 7.143614 6.519871 7.581230 2.783123 5.628328 41 H 3.371841 5.124932 4.127973 3.185735 4.516323 42 H 3.388286 7.773953 4.646105 6.937072 6.028472 43 H 2.134547 7.863783 3.942476 6.556776 4.534102 44 H 2.799663 5.165072 2.694385 3.631111 2.580061 45 H 4.099121 4.604426 3.798658 2.526054 3.094571 46 H 4.288518 7.319739 6.177157 2.624149 3.062930 47 H 4.442092 8.545833 6.759371 3.894073 2.514814 48 H 3.111745 7.776602 5.647115 3.725562 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709143 2.464196 0.000000 39 H 6.294393 4.960129 4.302276 0.000000 40 H 4.753673 4.298181 4.959722 2.479204 0.000000 41 H 8.257331 8.866670 10.172198 7.450044 5.536440 42 H 11.070710 12.230991 13.937768 11.671744 9.566040 43 H 9.655808 11.097065 13.091914 11.581373 9.260961 44 H 5.955781 7.009123 8.973029 8.261354 6.070404 45 H 4.829078 5.474591 7.277562 6.600958 4.538255 46 H 5.804383 6.861049 8.438314 6.353467 4.009306 47 H 5.388496 6.968894 8.867558 7.527563 5.133070 48 H 6.710697 8.105471 9.918252 8.070912 5.680735 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966492 4.506682 0.000000 45 H 4.552398 7.169194 6.066692 1.778073 0.000000 46 H 3.522738 6.479686 6.126830 4.755437 4.377612 47 H 4.896007 6.910719 6.020192 4.915416 4.848547 48 H 3.518282 5.183664 4.622091 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722497 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930286973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000006 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 2045. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000108 -0.000002998 -0.000001249 2 9 -0.000000989 -0.000001308 -0.000000267 3 9 0.000001036 0.000002892 0.000000910 4 8 0.000000410 0.000000862 0.000000241 5 7 -0.000001992 0.000000763 0.000000891 6 7 -0.000002089 0.000001442 0.000001166 7 7 -0.000002891 0.000002137 0.000001655 8 7 0.000000587 -0.000000858 -0.000000565 9 7 0.000001284 0.000001187 0.000000156 10 6 -0.000002638 0.000002254 0.000001721 11 6 -0.000002543 0.000001168 0.000001193 12 6 -0.000001404 -0.000000291 0.000000302 13 6 -0.000000088 -0.000000011 -0.000000003 14 6 0.000000550 -0.000001112 -0.000000595 15 6 0.000001878 -0.000000875 -0.000000885 16 6 0.000000418 -0.000001497 -0.000000780 17 6 0.000000140 -0.000002659 -0.000001133 18 6 0.000000440 -0.000001496 -0.000000722 19 6 0.000001000 0.000000916 -0.000000144 20 6 0.000000618 -0.000000907 -0.000000566 21 6 0.000000198 -0.000001483 -0.000000610 22 6 0.000000510 -0.000000981 -0.000000539 23 6 0.000001010 0.000000149 -0.000000133 24 6 0.000001373 0.000000741 0.000000086 25 6 0.000001264 0.000000188 -0.000000248 26 6 -0.000000014 0.000000406 0.000000189 27 6 0.000000516 0.000001494 0.000000461 28 6 0.000000534 0.000001846 0.000000624 29 6 0.000000075 0.000001177 0.000000463 30 6 -0.000000456 0.000000094 0.000000158 31 6 -0.000000476 -0.000000267 0.000000034 32 1 -0.000002817 0.000002947 0.000001999 33 1 -0.000002578 0.000000800 0.000001059 34 1 0.000000515 0.000000557 0.000000107 35 1 0.000000117 -0.000001744 -0.000000752 36 1 0.000000024 -0.000003315 -0.000001374 37 1 -0.000000306 -0.000002294 -0.000000869 38 1 0.000000013 -0.000001316 -0.000000576 39 1 0.000001815 0.000001609 0.000000129 40 1 0.000001534 0.000000601 -0.000000216 41 1 0.000000867 0.000002040 0.000000592 42 1 0.000000119 0.000001500 0.000000582 43 1 -0.000000811 -0.000000469 0.000000033 44 1 -0.000001863 -0.000000893 0.000000129 45 1 -0.000001474 -0.000000563 0.000000178 46 1 0.000002250 -0.000000194 -0.000000722 47 1 0.000002277 -0.000001631 -0.000001313 48 1 0.000001951 -0.000000609 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001253 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 0.000000066 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= 1.82D-11 DEPred=-3.81D-12 R=-4.77D+00 Trust test=-4.77D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-8.59780875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00479838D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 0.00000 0.00000 2.53961 R5 2.65595 -0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04230 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D102 0.02602 -0.00000 0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 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 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.646993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947505 6.664937 2 9 0 -2.011505 10.803133 2.889728 3 9 0 2.350438 9.529447 -0.057388 4 8 0 1.107028 8.410689 4.442225 5 7 0 1.134170 11.170716 5.057489 6 7 0 2.182721 10.901452 5.860896 7 7 0 2.701732 12.555630 4.412681 8 7 0 -0.483061 7.355958 6.490679 9 7 0 3.712672 4.224930 12.039354 10 6 0 3.095484 11.756067 5.439293 11 6 0 1.462208 12.153000 4.199042 12 6 0 -0.086746 10.392958 5.137916 13 6 0 -0.044990 9.172818 4.182700 14 6 0 -1.330241 8.307964 4.366125 15 6 0 -1.303573 7.079377 3.446977 16 6 0 -1.463245 7.860854 5.798757 17 6 0 -2.194697 7.255970 8.035836 18 6 0 -0.875997 7.013162 7.769681 19 6 0 2.938069 4.698240 11.320491 20 6 0 0.107475 6.424449 8.696827 21 6 0 -0.143010 6.371975 10.074301 22 6 0 0.779581 5.803765 10.938401 23 6 0 1.975761 5.285737 10.427669 24 6 0 2.242418 5.340259 9.055337 25 6 0 1.310192 5.907557 8.199289 26 6 0 0.061083 9.664467 2.744107 27 6 0 1.175296 9.353168 1.965818 28 6 0 1.265842 9.842479 0.671813 29 6 0 0.286640 10.640992 0.103417 30 6 0 -0.829850 10.957595 0.870873 31 6 0 -0.920228 10.467493 2.162844 32 1 0 4.075908 11.808850 5.890929 33 1 0 0.774552 12.537133 3.457932 34 1 0 0.973779 7.975273 5.303797 35 1 0 -2.195497 8.928252 4.118772 36 1 0 -2.751212 7.051473 8.938394 37 1 0 -1.057117 6.792503 10.479349 38 1 0 0.584360 5.766272 12.004032 39 1 0 3.171421 4.937527 8.667886 40 1 0 1.505848 5.947277 7.134029 41 1 0 1.965614 8.736367 2.373623 42 1 0 0.400002 11.002612 -0.911424 43 1 0 -1.629128 11.578401 0.483667 44 1 0 -0.935016 11.038179 4.903686 45 1 0 -0.171296 10.052940 6.171591 46 1 0 -0.415645 6.478943 3.655572 47 1 0 -2.191440 6.465196 3.611211 48 1 0 -1.283113 7.386006 2.398803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828276 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660525 4.226025 4.800439 0.000000 5 N 5.455287 3.837913 5.507725 2.827903 0.000000 6 N 5.987588 5.140918 6.077550 3.061641 1.348120 7 N 7.641805 5.254068 5.409501 4.441226 2.188838 8 N 2.555508 5.214020 7.458549 2.799465 4.384273 9 N 9.343829 12.639407 13.278733 9.056838 10.180327 10 C 7.260382 5.787029 5.977159 4.017420 2.082106 11 C 6.584049 3.950079 5.078305 3.766986 1.345147 12 C 4.072486 2.987857 5.803163 2.416294 1.449832 13 C 4.022182 2.863020 4.882992 1.405468 2.479368 14 C 2.842626 2.978211 5.882762 2.440620 3.840138 15 C 3.723273 3.831195 5.624519 2.928124 5.027464 16 C 1.734122 4.173733 7.184902 2.957837 4.272146 17 C 1.716959 6.252868 9.556528 5.014858 5.939457 18 C 2.539534 6.282293 8.832021 4.117941 5.355560 19 C 8.188717 11.525875 12.375057 8.027797 9.185434 20 C 3.984518 7.575312 9.555531 4.800613 6.068438 21 C 4.696665 8.645492 10.901286 6.118760 7.058860 22 C 6.071687 9.877499 11.715618 7.007394 7.969632 23 C 6.755368 10.156797 11.317504 6.807757 8.011248 24 C 6.293537 9.271116 10.030092 5.656629 7.155784 25 C 4.977569 7.949326 9.075953 4.519123 6.132107 26 C 5.240823 2.369259 3.620463 2.355752 2.961763 27 C 6.417437 3.621010 2.346358 2.650570 3.586586 28 C 7.575748 4.072224 1.343901 4.036243 4.584289 29 C 7.801851 3.615424 2.349607 4.946974 5.053884 30 C 6.868940 2.344342 3.607701 4.795080 4.629314 31 C 5.549080 1.353477 4.062834 3.679102 3.618569 32 H 8.065727 6.861142 6.599652 4.739250 3.123405 33 H 6.731954 3.330424 4.887439 4.255223 2.134246 34 H 4.165582 4.768275 5.749170 0.974498 3.208932 35 H 2.834423 2.249352 6.202199 3.358447 4.122683 36 H 2.452825 7.156010 10.634438 6.078570 6.864822 37 H 4.417729 8.637034 11.407240 6.614296 7.305276 38 H 6.771101 10.732149 12.757679 8.027891 8.818433 39 H 7.120637 9.729089 9.893946 5.846433 7.485854 40 H 4.918534 7.346101 8.078475 3.670594 5.633336 41 H 6.582505 4.511692 2.585901 2.263261 3.717592 42 H 8.834309 4.505986 2.589168 5.989951 6.016243 43 H 7.291834 2.556634 4.508647 5.761175 5.359279 44 H 4.094775 2.295670 6.138627 3.359554 2.079123 45 H 3.531305 3.836637 6.740428 2.705884 2.048143 46 H 4.207399 4.672463 5.544625 2.582440 5.136149 47 H 3.481071 4.401206 6.593702 3.918599 5.940818 48 H 4.619238 3.528217 4.881588 3.307313 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258983 0.000000 8 N 4.480352 6.441860 0.000000 9 N 9.224426 11.339696 7.628585 0.000000 10 C 1.319565 1.359512 5.768220 10.032934 0.000000 11 C 2.201651 1.320671 5.661032 11.374945 2.088868 12 C 2.435518 3.602599 3.348194 10.005498 3.474980 13 C 3.281343 4.363574 2.969790 10.016418 4.256146 14 C 4.615347 5.856760 2.477450 10.048909 5.712106 15 C 5.708723 6.853057 3.164468 10.350822 6.722534 16 C 4.747860 6.427220 1.301705 8.885668 6.006989 17 C 6.097679 8.073949 2.308074 7.753216 7.414778 18 C 5.302643 7.401929 1.381215 6.860045 6.610487 19 C 8.298046 10.464811 6.488042 1.157927 9.188373 20 C 5.691459 7.916783 2.466481 5.385890 6.925741 21 C 6.608931 8.853479 3.731783 4.830892 7.807663 22 C 7.330503 9.584747 4.877069 3.508253 8.428138 23 C 7.241168 9.463533 5.082472 2.596092 8.246385 24 C 6.413649 8.592253 4.250735 3.508555 7.413912 25 C 5.582865 7.776352 2.869315 4.832105 6.708943 26 C 3.968105 4.256288 4.434197 11.372083 4.565787 27 C 4.310885 4.309629 5.216643 11.585043 4.639620 28 C 5.374819 4.839118 6.565109 12.913745 5.453282 29 C 6.067251 5.297949 7.223642 13.977487 6.132257 30 C 5.829157 5.250732 6.683881 13.809354 6.075876 31 C 4.846876 4.747702 5.348170 12.568962 5.340551 32 H 2.099626 2.152036 6.400949 9.769898 1.080737 33 H 3.229959 2.150793 6.133818 12.303092 3.150013 34 H 3.214720 4.975899 1.978541 8.181341 4.337556 35 H 5.108552 6.101401 3.321217 10.943642 6.142865 36 H 6.974025 8.972871 3.350900 7.706302 8.280143 37 H 6.979264 9.173169 4.068969 5.637103 8.202636 38 H 8.164738 10.402271 5.836399 3.487595 9.234673 39 H 6.665217 8.738585 4.893289 3.488200 7.544672 40 H 5.159736 7.246116 2.520722 5.647899 6.256286 41 H 4.110451 4.391628 4.985146 10.808868 4.448992 42 H 7.003759 6.004658 8.298736 14.987775 6.940095 43 H 6.625938 5.928615 7.431466 14.701778 6.849216 44 H 3.264236 3.971105 4.035042 10.905922 4.128822 45 H 2.521488 4.196607 2.733629 9.136824 3.756163 46 H 5.583328 6.871490 2.968422 9.613083 6.584658 47 H 6.623801 7.853589 3.464585 10.531426 7.699790 48 H 6.029631 6.830790 4.169464 11.308868 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339670 1.550136 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827246 3.914047 2.551042 1.534591 0.000000 16 C 5.435060 2.956859 2.518797 1.506663 2.483359 17 C 7.216290 4.762572 4.810635 3.914174 4.677918 18 C 6.680913 4.355701 4.268621 3.669748 4.344304 19 C 10.414732 8.933284 8.936921 8.922544 9.254922 20 C 7.408216 5.334101 5.287166 4.936561 5.475483 21 C 8.397359 6.367053 6.524208 6.143358 6.765260 22 C 9.284273 7.446936 7.594073 7.342832 7.879604 23 C 9.285410 7.636697 7.628400 7.536964 7.918412 24 C 8.402724 6.804482 6.607824 6.599991 6.859467 25 C 7.418264 5.607340 5.350835 5.237078 5.548820 26 C 3.205119 2.506566 1.523981 2.531170 3.006493 27 C 3.592864 3.568770 2.536965 3.623761 3.675426 28 C 4.221187 4.698787 3.806975 4.768891 4.683819 29 C 4.521314 5.054416 4.348111 5.121328 5.137439 30 C 4.214171 4.367914 3.843128 4.414490 4.679883 31 C 3.558516 3.090518 2.553829 3.112254 3.643526 32 H 3.132467 4.460882 5.181555 6.618737 7.568331 33 H 1.081515 2.856863 3.537733 4.810493 5.840019 34 H 4.348844 2.645266 1.931026 2.509666 3.071928 35 H 4.876909 2.762399 2.165313 1.092981 2.159902 36 H 8.138792 5.719137 5.868591 4.950108 5.679093 37 H 8.632739 6.514277 6.807208 6.304183 7.042534 38 H 10.123180 8.306633 8.554172 8.274268 8.860684 39 H 8.657657 7.268980 6.957003 7.080251 7.202152 40 H 6.864914 5.126880 4.638917 4.612758 4.771671 41 H 3.906271 3.820706 2.739667 3.875081 3.819069 42 H 5.344954 6.099435 5.431046 6.173118 6.106521 43 H 4.867292 5.044427 4.688195 5.085132 5.397074 44 H 2.736061 1.091209 2.188959 2.810561 4.234377 45 H 3.312029 1.091442 2.178590 2.765466 4.188991 46 H 6.001384 4.198218 2.769876 2.164876 1.091994 47 H 6.785706 4.710401 3.502152 2.169643 1.092016 48 H 5.788080 4.239787 2.812105 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608800 5.702124 0.000000 20 C 3.595724 2.535416 1.474246 4.227964 0.000000 21 C 4.715936 3.024269 2.501931 3.721214 1.401046 22 C 5.973092 4.402285 3.774171 2.455046 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539914 4.939364 3.765107 2.455003 2.421152 25 C 4.155704 3.758881 2.487237 3.722141 1.400446 26 C 3.861021 6.236329 5.758814 10.319633 6.777517 27 C 4.886750 7.252601 6.585459 10.596492 7.417825 28 C 6.136800 8.537810 7.935506 11.943781 8.799181 29 C 6.574813 8.974335 8.560636 12.968005 9.573820 30 C 5.854489 8.179336 7.946964 12.750344 9.092499 31 C 4.506584 6.813970 6.585665 11.490572 7.752117 32 H 6.802749 8.040512 7.144908 9.018625 7.253503 33 H 5.688127 7.593704 7.199289 11.311450 8.078114 34 H 2.489411 4.245077 3.229229 7.127271 3.829907 35 H 2.120821 4.259098 4.328716 9.803635 5.703621 36 H 3.488735 1.079878 2.209929 6.601517 2.936598 37 H 4.818117 2.734893 2.724664 4.588570 2.160816 38 H 6.861879 5.068425 4.649419 2.673550 3.405616 39 H 6.185295 5.879616 4.636446 2.673579 3.405810 40 H 3.776273 4.027402 2.685768 4.597589 2.150692 41 H 4.924951 7.180558 6.337321 9.864005 6.984307 42 H 7.639952 10.041079 9.638749 13.993093 10.647236 43 H 6.488286 8.720008 8.631027 13.624708 9.850635 44 H 3.342989 5.069741 4.941476 9.816874 6.063103 45 H 2.571649 3.923341 3.505817 8.053083 4.429501 46 H 2.756880 4.791191 4.174112 8.553905 5.068616 47 H 2.695086 4.494735 4.395854 9.426930 5.581233 48 H 3.437676 5.711746 5.399175 10.229320 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429127 1.399062 0.000000 25 C 2.417261 2.791963 2.407348 1.386972 0.000000 26 C 8.038277 9.086678 9.048558 7.955415 6.740449 27 C 8.739161 9.657231 9.422721 8.216050 7.123664 28 C 10.121069 11.043120 10.790951 9.565938 8.494026 29 C 10.854844 11.875970 11.752535 10.585827 9.433781 30 C 10.305471 11.423982 11.461841 10.391283 9.153597 31 C 8.942510 10.082168 10.175691 9.154088 7.887107 32 H 8.053539 8.509042 8.218494 7.430871 6.913969 33 H 9.089964 10.064577 10.129309 9.234749 8.168149 34 H 5.155142 6.041683 5.872959 4.756764 3.573863 35 H 6.798204 8.069749 8.394611 7.545758 6.169690 36 H 2.924845 4.245386 5.261183 5.279988 4.283670 37 H 1.084666 2.135835 3.386941 3.876048 3.403815 38 H 2.149373 1.084013 2.156810 3.409610 3.875934 39 H 3.875706 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875733 3.392127 2.145328 1.083807 41 H 8.326889 9.130293 8.762112 7.500365 6.509234 42 H 11.934145 12.945673 12.796121 11.610042 10.478221 43 H 11.013432 12.183997 12.307560 11.286134 10.016431 44 H 7.009707 8.170479 8.489854 7.732955 6.498096 45 H 5.364835 6.456171 6.741683 6.029210 4.846707 46 H 6.425406 7.411075 7.280375 6.125305 4.893910 47 H 6.780581 7.934241 8.075940 7.110773 5.798522 48 H 7.825686 8.926530 8.915946 7.805376 6.523548 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533506 5.463554 6.245179 7.015536 7.070506 33 H 3.044798 3.539016 3.907043 3.884093 3.429565 34 H 3.199750 3.616809 5.002703 5.884061 5.638984 35 H 2.742967 4.022190 4.969729 5.021709 4.065965 36 H 7.287381 8.326589 9.605352 10.008497 9.167023 37 H 8.326615 9.166291 10.530254 11.147938 10.474848 38 H 10.060614 10.676178 12.062299 12.863754 12.365155 39 H 8.192028 8.270436 9.572198 10.686516 10.632253 40 H 5.930957 6.198368 7.549201 8.540898 8.353795 41 H 2.150783 1.082290 2.146933 3.405934 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471188 5.688340 6.113775 5.417536 46 H 3.347476 3.694257 4.800374 5.516672 5.290032 47 H 4.007625 4.731027 5.656757 5.990223 5.435534 48 H 2.667860 3.178204 3.938772 4.281104 3.911044 31 32 33 34 35 31 C 0.000000 32 H 6.376459 0.000000 33 H 2.972026 4.165192 0.000000 34 H 4.434412 4.966310 4.925188 0.000000 35 H 2.796646 7.125230 4.720373 3.515219 0.000000 36 H 7.805752 8.861673 8.518154 5.285760 5.201910 37 H 9.093324 8.518526 9.255057 5.684173 6.805458 38 H 11.009734 9.277590 10.904887 7.065726 8.938850 39 H 9.467718 7.466235 9.520642 5.037323 8.088518 40 H 7.143590 6.519857 7.581206 2.783094 5.628315 41 H 3.371841 5.124933 4.127975 3.185736 4.516326 42 H 3.388286 7.773951 4.646107 6.937072 6.028471 43 H 2.134547 7.863779 3.942473 6.556776 4.534099 44 H 2.799663 5.165070 2.694381 3.631113 2.580057 45 H 4.099122 4.604426 3.798656 2.526057 3.094571 46 H 4.288516 7.319752 6.177159 2.624147 3.062930 47 H 4.442086 8.545842 6.759366 3.894072 2.514812 48 H 3.111740 7.776606 5.647109 3.725559 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304683 0.000000 38 H 4.709131 2.464195 0.000000 39 H 6.294404 4.960128 4.302275 0.000000 40 H 4.753687 4.298181 4.959721 2.479203 0.000000 41 H 8.257332 8.866696 10.172222 7.450027 5.536413 42 H 11.070707 12.231023 13.937799 11.671726 9.566013 43 H 9.655804 11.097102 13.091951 11.581361 9.260936 44 H 5.955775 7.009187 8.973094 8.261355 6.070381 45 H 4.829075 5.474661 7.277631 6.600962 4.538234 46 H 5.804384 6.861030 8.438287 6.353448 4.009297 47 H 5.388501 6.968869 8.867525 7.527551 5.133072 48 H 6.710698 8.105463 9.918236 8.070894 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966493 4.506683 0.000000 45 H 4.552396 7.169195 6.066694 1.778074 0.000000 46 H 3.522747 6.479685 6.126826 4.755436 4.377615 47 H 4.896012 6.910712 6.020182 4.915411 4.848549 48 H 3.518285 5.183659 4.622083 4.442294 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358999 0.0722494 0.0650737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920615702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000061 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 3.33D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2938 902. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000189 -0.000002870 -0.000001189 2 9 -0.000001067 -0.000001291 -0.000000310 3 9 0.000000932 0.000002913 0.000000972 4 8 0.000000481 0.000000955 0.000000224 5 7 -0.000002195 0.000000518 0.000001129 6 7 -0.000002298 0.000001714 0.000001153 7 7 -0.000002835 0.000002442 0.000001911 8 7 0.000000690 -0.000000854 -0.000000349 9 7 0.000001378 0.000001262 0.000000214 10 6 -0.000002399 0.000001956 0.000001417 11 6 -0.000002601 0.000000918 0.000001108 12 6 -0.000001067 0.000000089 0.000000270 13 6 -0.000000116 -0.000000266 0.000000246 14 6 0.000000585 -0.000000899 -0.000000681 15 6 0.000001650 -0.000000959 -0.000000941 16 6 0.000000474 -0.000001699 -0.000000621 17 6 0.000000284 -0.000002726 -0.000001133 18 6 0.000000526 -0.000001470 -0.000001014 19 6 0.000001101 0.000000715 0.000000006 20 6 0.000000472 -0.000000882 -0.000000565 21 6 0.000000177 -0.000001414 -0.000000619 22 6 0.000000048 -0.000000720 -0.000000357 23 6 0.000001119 0.000000149 -0.000000123 24 6 0.000001312 0.000000790 -0.000000481 25 6 0.000001345 0.000000067 -0.000000321 26 6 0.000000098 0.000000364 0.000000050 27 6 0.000000412 0.000001417 0.000000597 28 6 0.000000692 0.000001863 0.000000373 29 6 0.000000025 0.000001196 0.000000532 30 6 -0.000000432 0.000000114 0.000000231 31 6 -0.000000457 -0.000000202 -0.000000187 32 1 -0.000002790 0.000002938 0.000002034 33 1 -0.000002615 0.000000929 0.000001023 34 1 0.000000448 0.000000546 0.000000021 35 1 0.000000128 -0.000001788 -0.000000743 36 1 -0.000000004 -0.000003313 -0.000001374 37 1 -0.000000228 -0.000002273 -0.000000825 38 1 0.000000043 -0.000001255 -0.000000485 39 1 0.000001899 0.000001527 0.000000110 40 1 0.000001557 0.000000522 -0.000000130 41 1 0.000000852 0.000002000 0.000000638 42 1 0.000000150 0.000001508 0.000000589 43 1 -0.000000823 -0.000000447 0.000000066 44 1 -0.000001869 -0.000001003 0.000000265 45 1 -0.000001564 -0.000000627 0.000000124 46 1 0.000002346 -0.000000203 -0.000000692 47 1 0.000002367 -0.000001610 -0.000001326 48 1 0.000001955 -0.000000641 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000084 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= -7.73D-12 DEPred=-1.65D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-9.44427934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19542 0.80458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53961 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91252 -0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 0.00000 -0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 -0.00000 0.00000 1.90671 A26 1.92538 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93811 0.00000 -0.00000 0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91763 -0.00000 -0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 -0.00000 -0.00000 0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13704 0.00000 -0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 -0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 0.00000 -0.00000 2.24749 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 2.11064 -0.00000 -0.00000 0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 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-0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 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 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.353045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947467 6.664922 2 9 0 -2.011505 10.803141 2.889732 3 9 0 2.350432 9.529452 -0.057389 4 8 0 1.107023 8.410683 4.442221 5 7 0 1.134174 11.170703 5.057500 6 7 0 2.182720 10.901430 5.860912 7 7 0 2.701751 12.555602 4.412697 8 7 0 -0.483064 7.355959 6.490675 9 7 0 3.712689 4.224980 12.039361 10 6 0 3.095493 11.756036 5.439311 11 6 0 1.462225 12.152983 4.199054 12 6 0 -0.086747 10.392952 5.137920 13 6 0 -0.044994 9.172816 4.182699 14 6 0 -1.330247 8.307963 4.366120 15 6 0 -1.303583 7.079382 3.446965 16 6 0 -1.463251 7.860845 5.798750 17 6 0 -2.194707 7.255936 8.035822 18 6 0 -0.876002 7.013150 7.769673 19 6 0 2.938082 4.698278 11.320496 20 6 0 0.107475 6.424449 8.696821 21 6 0 -0.143004 6.371995 10.074297 22 6 0 0.779591 5.803798 10.938401 23 6 0 1.975769 5.285762 10.427670 24 6 0 2.242419 5.340264 9.055336 25 6 0 1.310189 5.907550 8.199284 26 6 0 0.061079 9.664469 2.744108 27 6 0 1.175291 9.353170 1.965817 28 6 0 1.265838 9.842485 0.671813 29 6 0 0.286639 10.641004 0.103421 30 6 0 -0.829850 10.957608 0.870879 31 6 0 -0.920229 10.467501 2.162848 32 1 0 4.075915 11.808810 5.890951 33 1 0 0.774575 12.537123 3.457941 34 1 0 0.973775 7.975268 5.303793 35 1 0 -2.195501 8.928255 4.118772 36 1 0 -2.751224 7.051423 8.938374 37 1 0 -1.057108 6.792531 10.479344 38 1 0 0.584377 5.766322 12.004033 39 1 0 3.171420 4.937526 8.667886 40 1 0 1.505839 5.947255 7.134023 41 1 0 1.965607 8.736364 2.373620 42 1 0 0.400003 11.002628 -0.911418 43 1 0 -1.629126 11.578419 0.483676 44 1 0 -0.935013 11.038179 4.903690 45 1 0 -0.171303 10.052930 6.171593 46 1 0 -0.415654 6.478946 3.655554 47 1 0 -2.191450 6.465201 3.611199 48 1 0 -1.283126 7.386017 2.398793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828290 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660530 4.226026 4.800438 0.000000 5 N 5.455307 3.837918 5.507729 2.827900 0.000000 6 N 5.987602 5.140923 6.077560 3.061639 1.348120 7 N 7.641826 5.254077 5.409499 4.441214 2.188838 8 N 2.555508 5.214018 7.458546 2.799460 4.384257 9 N 9.343828 12.639396 13.278725 9.056829 10.180284 10 C 7.260398 5.787036 5.977165 4.017411 2.082106 11 C 6.584072 3.950088 5.078300 3.766976 1.345147 12 C 4.072506 2.987858 5.803164 2.416294 1.449831 13 C 4.022190 2.863022 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882760 2.440620 3.840137 15 C 3.723262 3.831194 5.624516 2.928125 5.027464 16 C 1.734123 4.173737 7.184901 2.957838 4.272146 17 C 1.716959 6.252877 9.556528 5.014861 5.939465 18 C 2.539534 6.282294 8.832019 4.117939 5.355552 19 C 8.188716 11.525864 12.375049 8.027789 9.185395 20 C 3.984517 7.575309 9.555527 4.800609 6.068418 21 C 4.696665 8.645480 10.901276 6.118750 7.058826 22 C 6.071687 9.877486 11.715607 7.007384 7.969592 23 C 6.755367 10.156788 11.317498 6.807750 8.011213 24 C 6.293536 9.271115 10.030091 5.656627 7.155761 25 C 4.977568 7.949328 9.075954 4.519123 6.132093 26 C 5.240830 2.369259 3.620463 2.355752 2.961766 27 C 6.417440 3.621010 2.346358 2.650570 3.586590 28 C 7.575752 4.072224 1.343901 4.036242 4.584294 29 C 7.801857 3.615424 2.349607 4.946973 5.053889 30 C 6.868950 2.344342 3.607701 4.795079 4.629319 31 C 5.549090 1.353477 4.062833 3.679102 3.618574 32 H 8.065740 6.861149 6.599660 4.739241 3.123406 33 H 6.731982 3.330434 4.887428 4.255213 2.134246 34 H 4.165586 4.768275 5.749169 0.974499 3.208924 35 H 2.834426 2.249354 6.202199 3.358447 4.122683 36 H 2.452826 7.156022 10.634439 6.078573 6.864835 37 H 4.417730 8.637017 11.407226 6.614282 7.305237 38 H 6.771101 10.732131 12.757665 8.027877 8.818386 39 H 7.120635 9.729091 9.893949 5.846435 7.485837 40 H 4.918532 7.346111 8.078482 3.670603 5.633337 41 H 6.582506 4.511692 2.585901 2.263260 3.717593 42 H 8.834315 4.505986 2.589167 5.989950 6.016248 43 H 7.291844 2.556634 4.508647 5.761175 5.359284 44 H 4.094802 2.295671 6.138625 3.359553 2.079124 45 H 3.531325 3.836636 6.740430 2.705886 2.048142 46 H 4.207389 4.672461 5.544617 2.582440 5.136147 47 H 3.481052 4.401207 6.593699 3.918600 5.940818 48 H 4.619227 3.528214 4.881587 3.307317 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480331 6.441841 0.000000 9 N 9.224372 11.339632 7.628584 0.000000 10 C 1.319565 1.359512 5.768197 10.032866 0.000000 11 C 2.201651 1.320671 5.661016 11.374895 2.088868 12 C 2.435518 3.602599 3.348184 10.005473 3.474979 13 C 3.281343 4.363570 2.969785 10.016406 4.256143 14 C 4.615345 5.856757 2.477451 10.048909 5.712102 15 C 5.708722 6.853052 3.164477 10.350839 6.722530 16 C 4.747855 6.427218 1.301705 8.885668 6.006984 17 C 6.097682 8.073957 2.308074 7.753215 7.414781 18 C 5.302629 7.401917 1.381215 6.860045 6.610471 19 C 8.297995 10.464753 6.488041 1.157927 9.188311 20 C 5.691431 7.916756 2.466481 5.385890 6.925709 21 C 6.608887 8.853436 3.731779 4.830892 7.807615 22 C 7.330452 9.584694 4.877066 3.508253 8.428080 23 C 7.241122 9.463483 5.082471 2.596092 8.246330 24 C 6.413617 8.592216 4.250738 3.508555 7.413872 25 C 5.582843 7.776328 2.869319 4.832105 6.708916 26 C 3.968110 4.256288 4.434194 11.372073 4.565790 27 C 4.310892 4.309626 5.216640 11.585034 4.639623 28 C 5.374828 4.839118 6.565106 12.913736 5.453287 29 C 6.067260 5.297953 7.223640 13.977477 6.132265 30 C 5.829165 5.250739 6.683879 13.809343 6.075884 31 C 4.846882 4.747707 5.348167 12.568951 5.340557 32 H 2.099626 2.152036 6.400924 9.769819 1.080737 33 H 3.229959 2.150793 6.133806 12.303049 3.150014 34 H 3.214709 4.975882 1.978537 8.181332 4.337540 35 H 5.108551 6.101403 3.321216 10.943639 6.142864 36 H 6.974033 8.972885 3.350899 7.706300 8.280152 37 H 6.979215 9.173124 4.068963 5.637104 8.202585 38 H 8.164679 10.402210 5.836395 3.487595 9.234607 39 H 6.665192 8.738552 4.893293 3.488200 7.544636 40 H 5.159732 7.246107 2.520730 5.647899 6.256275 41 H 4.110457 4.391619 4.985142 10.808859 4.448991 42 H 7.003769 6.004663 8.298733 14.987765 6.940104 43 H 6.625945 5.928625 7.431464 14.701766 6.849225 44 H 3.264235 3.971108 4.035036 10.905898 4.128824 45 H 2.521487 4.196608 2.733616 9.136799 3.756163 46 H 5.583325 6.871479 2.968434 9.613106 6.584650 47 H 6.623799 7.853585 3.464595 10.531447 7.699786 48 H 6.029634 6.830788 4.169472 11.308885 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339666 1.550137 0.000000 14 C 4.754995 2.547380 1.559964 0.000000 15 C 5.827243 3.914048 2.551043 1.534591 0.000000 16 C 5.435061 2.956862 2.518798 1.506663 2.483359 17 C 7.216301 4.762584 4.810639 3.914174 4.677914 18 C 6.680906 4.355699 4.268619 3.669748 4.344308 19 C 10.414687 8.933261 8.936910 8.922544 9.254937 20 C 7.408195 5.334090 5.287160 4.936562 5.475492 21 C 8.397324 6.367031 6.524195 6.143354 6.765269 22 C 9.284231 7.446910 7.594059 7.342829 7.879616 23 C 9.285371 7.636677 7.628390 7.536964 7.918426 24 C 8.402697 6.804471 6.607821 6.599994 6.859481 25 C 7.418247 5.607336 5.350835 5.237082 5.548832 26 C 3.205117 2.506567 1.523982 2.531170 3.006491 27 C 3.592858 3.568771 2.536965 3.623760 3.675423 28 C 4.221184 4.698788 3.806975 4.768891 4.683816 29 C 4.521315 5.054417 4.348111 5.121329 5.137436 30 C 4.214175 4.367915 3.843129 4.414491 4.679881 31 C 3.558521 3.090518 2.553830 3.112255 3.643525 32 H 3.132467 4.460882 5.181552 6.618733 7.568326 33 H 1.081515 2.856864 3.537729 4.810494 5.840017 34 H 4.348831 2.645263 1.931026 2.509668 3.071934 35 H 4.876912 2.762398 2.165313 1.092981 2.159902 36 H 8.138809 5.719153 5.868597 4.950109 5.679086 37 H 8.632700 6.514249 6.807192 6.304176 7.042541 38 H 10.123130 8.306602 8.554156 8.274264 8.860696 39 H 8.657634 7.268974 6.957003 7.080257 7.202167 40 H 6.864911 5.126888 4.638926 4.612766 4.771683 41 H 3.906262 3.820706 2.739667 3.875079 3.819066 42 H 5.344956 6.099436 5.431047 6.173119 6.106519 43 H 4.867300 5.044428 4.688195 5.085134 5.397073 44 H 2.736065 1.091209 2.188959 2.810563 4.234379 45 H 3.312030 1.091442 2.178590 2.765464 4.188991 46 H 6.001376 4.198218 2.769874 2.164876 1.091994 47 H 6.785704 4.710402 3.502152 2.169644 1.092016 48 H 5.788078 4.239788 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421080 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765106 2.455003 2.421152 25 C 4.155706 3.758877 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758812 10.319624 6.777513 27 C 4.886750 7.252602 6.585457 10.596484 7.417820 28 C 6.136800 8.537812 7.935504 11.943772 8.799178 29 C 6.574814 8.974338 8.560635 12.967996 9.573817 30 C 5.854491 8.179341 7.946964 12.750334 9.092496 31 C 4.506586 6.813976 6.585665 11.490562 7.752113 32 H 6.802742 8.040512 7.144889 9.018552 7.253466 33 H 5.688131 7.593719 7.199285 11.311411 8.078098 34 H 2.489412 4.245079 3.229227 7.127263 3.829903 35 H 2.120821 4.259099 4.328716 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818112 2.734899 2.724663 4.588570 2.160815 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673579 3.405810 40 H 3.776278 4.027397 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337317 9.863997 6.984302 42 H 7.639953 10.041082 9.638748 13.993084 10.647232 43 H 6.488289 8.720014 8.631027 13.624698 9.850632 44 H 3.342996 5.069757 4.941477 9.816853 6.063095 45 H 2.571649 3.923352 3.505813 8.053060 4.429489 46 H 2.756881 4.791188 4.174118 8.553926 5.068629 47 H 2.695084 4.494726 4.395857 9.426950 5.581243 48 H 3.437676 5.711742 5.399178 10.229336 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400017 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038266 9.086666 9.048550 7.955413 6.740450 27 C 8.739151 9.657220 9.422714 8.216049 7.123665 28 C 10.121059 11.043109 10.790944 9.565937 8.494027 29 C 10.854833 11.875958 11.752528 10.585826 9.433782 30 C 10.305460 11.423969 11.461833 10.391282 9.153599 31 C 8.942498 10.082156 10.175683 9.154087 7.887109 32 H 8.053485 8.508976 8.218430 7.430823 6.913936 33 H 9.089935 10.064541 10.129276 9.234727 8.168137 34 H 5.155132 6.041672 5.872951 4.756762 3.573864 35 H 6.798197 8.069743 8.394608 7.545759 6.169692 36 H 2.924851 4.245390 5.261181 5.279982 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156810 3.409611 3.875934 39 H 3.875707 3.409767 2.155850 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326879 9.130282 8.762105 7.500363 6.509234 42 H 11.934134 12.945661 12.796114 11.610041 10.478223 43 H 11.013420 12.183984 12.307552 11.286133 10.016433 44 H 7.009688 8.170456 8.489836 7.732947 6.498094 45 H 5.364809 6.456143 6.741662 6.029200 4.846702 46 H 6.425421 7.411093 7.280395 6.125324 4.893926 47 H 6.780595 7.934258 8.075957 7.110788 5.798533 48 H 7.825694 8.926541 8.915960 7.805391 6.523561 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463558 6.245187 7.015546 7.070516 33 H 3.044794 3.539006 3.907034 3.884089 3.429567 34 H 3.199750 3.616809 5.002702 5.884061 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065967 36 H 7.287386 8.326591 9.605355 10.008502 9.167030 37 H 8.326599 9.166276 10.530240 11.147922 10.474832 38 H 10.060597 10.676163 12.062284 12.863738 12.365137 39 H 8.192030 8.270439 9.572201 10.686519 10.632256 40 H 5.930967 6.198376 7.549209 8.540907 8.353805 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746466 3.990456 4.917541 4.969182 4.034987 45 H 3.457247 4.471189 5.688342 6.113776 5.417536 46 H 3.347472 3.694250 4.800367 5.516665 5.290027 47 H 4.007625 4.731025 5.656755 5.990223 5.435535 48 H 2.667860 3.178203 3.938771 4.281103 3.911042 31 32 33 34 35 31 C 0.000000 32 H 6.376466 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966293 4.925177 0.000000 35 H 2.796648 7.125228 4.720379 3.515220 0.000000 36 H 7.805760 8.861679 8.518175 5.285763 5.201912 37 H 9.093308 8.518470 9.255025 5.684160 6.805448 38 H 11.009717 9.277515 10.904844 7.065713 8.938842 39 H 9.467721 7.466192 9.520623 5.037325 8.088523 40 H 7.143599 6.519842 7.581206 2.783105 5.628323 41 H 3.371841 5.124934 4.127963 3.185736 4.516326 42 H 3.388286 7.773962 4.646103 6.937072 6.028473 43 H 2.134547 7.863790 3.942479 6.556776 4.534101 44 H 2.799662 5.165071 2.694386 3.631112 2.580059 45 H 4.099122 4.604425 3.798658 2.526055 3.094567 46 H 4.288513 7.319743 6.177151 2.624154 3.062930 47 H 4.442087 8.545835 6.759366 3.894076 2.514813 48 H 3.111738 7.776605 5.647107 3.725566 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294397 4.960128 4.302276 0.000000 40 H 4.753678 4.298181 4.959721 2.479203 0.000000 41 H 8.257331 8.866682 10.172208 7.450029 5.536420 42 H 11.070712 12.231007 13.937783 11.671730 9.566022 43 H 9.655813 11.097085 13.091933 11.581364 9.260946 44 H 5.955797 7.009161 8.973065 8.261351 6.070391 45 H 4.829091 5.474630 7.277597 6.600957 4.538242 46 H 5.804378 6.861042 8.438305 6.353467 4.009311 47 H 5.388488 6.968880 8.867543 7.527566 5.133079 48 H 6.710692 8.105468 9.918247 8.070911 5.680736 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484775 5.966491 4.506682 0.000000 45 H 4.552398 7.169195 6.066693 1.778074 0.000000 46 H 3.522740 6.479678 6.126822 4.755437 4.377615 47 H 4.896009 6.910712 6.020183 4.915414 4.848548 48 H 3.518286 5.183657 4.622080 4.442294 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358995 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925183419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000040 -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 3.66D-15 for 2728. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2383 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000059 -0.000002859 -0.000001207 2 9 -0.000000993 -0.000001331 -0.000000293 3 9 0.000001036 0.000002910 0.000000906 4 8 0.000000474 0.000000877 0.000000235 5 7 -0.000002060 0.000000735 0.000000806 6 7 -0.000002034 0.000001396 0.000001234 7 7 -0.000003022 0.000002224 0.000001803 8 7 0.000000587 -0.000000982 -0.000000619 9 7 0.000001275 0.000001227 0.000000125 10 6 -0.000002554 0.000002226 0.000001580 11 6 -0.000002485 0.000001210 0.000001166 12 6 -0.000001419 -0.000000253 0.000000267 13 6 -0.000000136 -0.000000048 0.000000069 14 6 0.000000524 -0.000001071 -0.000000615 15 6 0.000001783 -0.000000871 -0.000000886 16 6 0.000000429 -0.000001571 -0.000000753 17 6 0.000000160 -0.000002581 -0.000001109 18 6 0.000000455 -0.000001540 -0.000000747 19 6 0.000001270 0.000000697 0.000000169 20 6 0.000000613 -0.000000919 -0.000000560 21 6 0.000000174 -0.000001439 -0.000000612 22 6 0.000000160 -0.000000838 -0.000000419 23 6 0.000000964 0.000000208 -0.000000241 24 6 0.000001388 0.000000762 -0.000000259 25 6 0.000001241 0.000000177 -0.000000322 26 6 0.000000030 0.000000394 0.000000109 27 6 0.000000459 0.000001482 0.000000515 28 6 0.000000557 0.000001843 0.000000604 29 6 0.000000072 0.000001187 0.000000449 30 6 -0.000000436 0.000000101 0.000000179 31 6 -0.000000466 -0.000000270 0.000000033 32 1 -0.000002819 0.000002943 0.000002023 33 1 -0.000002567 0.000000823 0.000001085 34 1 0.000000484 0.000000551 0.000000052 35 1 0.000000136 -0.000001771 -0.000000754 36 1 0.000000042 -0.000003275 -0.000001360 37 1 -0.000000264 -0.000002294 -0.000000859 38 1 0.000000036 -0.000001317 -0.000000517 39 1 0.000001885 0.000001570 0.000000125 40 1 0.000001558 0.000000592 -0.000000170 41 1 0.000000862 0.000002033 0.000000609 42 1 0.000000125 0.000001506 0.000000587 43 1 -0.000000830 -0.000000459 0.000000039 44 1 -0.000001839 -0.000000935 0.000000196 45 1 -0.000001494 -0.000000584 0.000000183 46 1 0.000002298 -0.000000204 -0.000000714 47 1 0.000002328 -0.000001623 -0.000001326 48 1 0.000001952 -0.000000637 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001251 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 0.000000044 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.09D-11 DEPred=-2.35D-11 R= 4.64D-01 Trust test= 4.64D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.55294631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47728 0.52272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 0.00000 -0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 -0.00000 0.00000 0.00000 2.49571 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 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 0.000008 0.000004 NO Predicted change in Energy=-1.098197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947488 6.664928 2 9 0 -2.011505 10.803138 2.889731 3 9 0 2.350434 9.529453 -0.057389 4 8 0 1.107025 8.410683 4.442221 5 7 0 1.134171 11.170705 5.057498 6 7 0 2.182719 10.901435 5.860907 7 7 0 2.701741 12.555613 4.412696 8 7 0 -0.483064 7.355954 6.490673 9 7 0 3.712684 4.224965 12.039359 10 6 0 3.095488 11.756045 5.439306 11 6 0 1.462216 12.152989 4.199054 12 6 0 -0.086748 10.392951 5.137919 13 6 0 -0.044993 9.172815 4.182698 14 6 0 -1.330245 8.307960 4.366120 15 6 0 -1.303577 7.079376 3.446968 16 6 0 -1.463249 7.860846 5.798751 17 6 0 -2.194701 7.255955 8.035828 18 6 0 -0.876000 7.013155 7.769674 19 6 0 2.938078 4.698267 11.320494 20 6 0 0.107475 6.424449 8.696822 21 6 0 -0.143005 6.371992 10.074298 22 6 0 0.779589 5.803791 10.938401 23 6 0 1.975766 5.285754 10.427670 24 6 0 2.242416 5.340258 9.055335 25 6 0 1.310188 5.907548 8.199284 26 6 0 0.061080 9.664468 2.744107 27 6 0 1.175293 9.353169 1.965816 28 6 0 1.265840 9.842485 0.671813 29 6 0 0.286640 10.641003 0.103420 30 6 0 -0.829850 10.957606 0.870878 31 6 0 -0.920229 10.467499 2.162847 32 1 0 4.075911 11.808822 5.890945 33 1 0 0.774563 12.537129 3.457944 34 1 0 0.973776 7.975266 5.303791 35 1 0 -2.195500 8.928250 4.118769 36 1 0 -2.751216 7.051454 8.938384 37 1 0 -1.057108 6.792529 10.479345 38 1 0 0.584374 5.766313 12.004033 39 1 0 3.171417 4.937519 8.667884 40 1 0 1.505839 5.947255 7.134023 41 1 0 1.965608 8.736364 2.373620 42 1 0 0.400004 11.002627 -0.911419 43 1 0 -1.629126 11.578416 0.483675 44 1 0 -0.935016 11.038175 4.903691 45 1 0 -0.171301 10.052928 6.171592 46 1 0 -0.415647 6.478943 3.655560 47 1 0 -2.191443 6.465194 3.611202 48 1 0 -1.283119 7.386009 2.398795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828280 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660527 4.226026 4.800438 0.000000 5 N 5.455291 3.837916 5.507729 2.827901 0.000000 6 N 5.987589 5.140921 6.077557 3.061639 1.348119 7 N 7.641809 5.254073 5.409503 4.441219 2.188838 8 N 2.555509 5.214019 7.458548 2.799463 4.384263 9 N 9.343829 12.639398 13.278729 9.056832 10.180295 10 C 7.260384 5.787033 5.977163 4.017413 2.082106 11 C 6.584055 3.950084 5.078306 3.766981 1.345147 12 C 4.072490 2.987858 5.803164 2.416294 1.449831 13 C 4.022184 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882761 2.440620 3.840137 15 C 3.723271 3.831197 5.624517 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252870 9.556528 5.014859 5.939453 18 C 2.539534 6.282292 8.832019 4.117939 5.355550 19 C 8.188717 11.525867 12.375053 8.027792 9.185405 20 C 3.984518 7.575308 9.555529 4.800610 6.068421 21 C 4.696665 8.645481 10.901279 6.118752 7.058831 22 C 6.071686 9.877488 11.715610 7.007386 7.969600 23 C 6.755367 10.156790 11.317501 6.807753 8.011222 24 C 6.293537 9.271115 10.030093 5.656629 7.155768 25 C 4.977569 7.949327 9.075956 4.519125 6.132098 26 C 5.240825 2.369259 3.620463 2.355752 2.961765 27 C 6.417437 3.621010 2.346358 2.650570 3.586590 28 C 7.575749 4.072224 1.343901 4.036242 4.584293 29 C 7.801853 3.615423 2.349607 4.946974 5.053888 30 C 6.868944 2.344342 3.607701 4.795079 4.629317 31 C 5.549083 1.353477 4.062833 3.679102 3.618572 32 H 8.065728 6.861146 6.599657 4.739244 3.123406 33 H 6.731963 3.330430 4.887438 4.255219 2.134246 34 H 4.165584 4.768275 5.749169 0.974498 3.208928 35 H 2.834424 2.249354 6.202198 3.358447 4.122684 36 H 2.452826 7.156012 10.634438 6.078570 6.864819 37 H 4.417729 8.637019 11.407229 6.614285 7.305241 38 H 6.771100 10.732134 12.757669 8.027881 8.818395 39 H 7.120637 9.729091 9.893951 5.846436 7.485844 40 H 4.918534 7.346109 8.078483 3.670604 5.633340 41 H 6.582504 4.511691 2.585901 2.263260 3.717595 42 H 8.834311 4.505986 2.589167 5.989950 6.016246 43 H 7.291838 2.556634 4.508647 5.761175 5.359282 44 H 4.094781 2.295672 6.138628 3.359553 2.079124 45 H 3.531308 3.836637 6.740429 2.705884 2.048143 46 H 4.207399 4.672463 5.544619 2.582438 5.136146 47 H 3.481067 4.401211 6.593701 3.918598 5.940818 48 H 4.619235 3.528220 4.881589 3.307316 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480339 6.441849 0.000000 9 N 9.224386 11.339650 7.628584 0.000000 10 C 1.319565 1.359512 5.768206 10.032885 0.000000 11 C 2.201651 1.320671 5.661022 11.374909 2.088868 12 C 2.435518 3.602599 3.348188 10.005478 3.474980 13 C 3.281343 4.363573 2.969787 10.016409 4.256144 14 C 4.615345 5.856759 2.477450 10.048909 5.712103 15 C 5.708721 6.853055 3.164472 10.350832 6.722531 16 C 4.747855 6.427218 1.301705 8.885668 6.006985 17 C 6.097673 8.073946 2.308074 7.753216 7.414771 18 C 5.302630 7.401917 1.381215 6.860045 6.610472 19 C 8.298009 10.464770 6.488042 1.157927 9.188329 20 C 5.691437 7.916762 2.466481 5.385890 6.925717 21 C 6.608895 8.853444 3.731780 4.830892 7.807624 22 C 7.330463 9.584706 4.877067 3.508253 8.428093 23 C 7.241134 9.463498 5.082471 2.596093 8.246345 24 C 6.413628 8.592230 4.250737 3.508555 7.413887 25 C 5.582851 7.776338 2.869318 4.832105 6.708926 26 C 3.968108 4.256289 4.434195 11.372076 4.565789 27 C 4.310889 4.309630 5.216641 11.585037 4.639622 28 C 5.374825 4.839120 6.565107 12.913740 5.453285 29 C 6.067256 5.297953 7.223641 13.977480 6.132261 30 C 5.829161 5.250736 6.683880 13.809346 6.075880 31 C 4.846879 4.747705 5.348168 12.568954 5.340554 32 H 2.099626 2.152036 6.400934 9.769842 1.080737 33 H 3.229959 2.150793 6.133812 12.303061 3.150014 34 H 3.214714 4.975891 1.978539 8.181335 4.337548 35 H 5.108552 6.101403 3.321217 10.943640 6.142865 36 H 6.974019 8.972868 3.350899 7.706301 8.280138 37 H 6.979223 9.173129 4.068965 5.637104 8.202593 38 H 8.164691 10.402222 5.836396 3.487595 9.234621 39 H 6.665203 8.738568 4.893292 3.488201 7.544652 40 H 5.159737 7.246115 2.520727 5.647899 6.256284 41 H 4.110455 4.391627 4.985144 10.808863 4.448993 42 H 7.003764 6.004662 8.298735 14.987768 6.940100 43 H 6.625941 5.928620 7.431465 14.701769 6.849220 44 H 3.264236 3.971107 4.035037 10.905902 4.128824 45 H 2.521488 4.196607 2.733620 9.136803 3.756163 46 H 5.583323 6.871482 2.968428 9.613097 6.584650 47 H 6.623798 7.853588 3.464588 10.531437 7.699786 48 H 6.029633 6.830792 4.169468 11.308878 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550136 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827246 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216288 4.762571 4.810635 3.914174 4.677918 18 C 6.680904 4.355695 4.268618 3.669747 4.344307 19 C 10.414700 8.933266 8.936913 8.922544 9.254931 20 C 7.408199 5.334091 5.287161 4.936561 5.475488 21 C 8.397329 6.367033 6.524197 6.143355 6.765266 22 C 9.284239 7.446914 7.594062 7.342830 7.879611 23 C 9.285381 7.636680 7.628393 7.536964 7.918420 24 C 8.402707 6.804473 6.607822 6.599993 6.859474 25 C 7.418254 5.607337 5.350836 5.237081 5.548825 26 C 3.205119 2.506567 1.523982 2.531170 3.006493 27 C 3.592864 3.568772 2.536965 3.623760 3.675424 28 C 4.221188 4.698788 3.806975 4.768891 4.683818 29 C 4.521316 5.054417 4.348111 5.121329 5.137440 30 C 4.214174 4.367914 3.843128 4.414491 4.679885 31 C 3.558519 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460882 5.181553 6.618734 7.568327 33 H 1.081515 2.856864 3.537733 4.810495 5.840021 34 H 4.348838 2.645265 1.931026 2.509666 3.071929 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138791 5.719138 5.868592 4.950109 5.679093 37 H 8.632704 6.514251 6.807194 6.304178 7.042539 38 H 10.123139 8.306606 8.554159 8.274265 8.860692 39 H 8.657645 7.268977 6.957004 7.080255 7.202159 40 H 6.864916 5.126887 4.638925 4.612763 4.771676 41 H 3.906270 3.820707 2.739667 3.875078 3.819065 42 H 5.344957 6.099436 5.431046 6.173119 6.106523 43 H 4.867296 5.044428 4.688195 5.085134 5.397077 44 H 2.736064 1.091209 2.188959 2.810562 4.234379 45 H 3.312029 1.091442 2.178589 2.765464 4.188990 46 H 6.001379 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169643 1.092016 48 H 5.788083 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715934 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539915 4.939363 3.765107 2.455004 2.421152 25 C 4.155706 3.758879 2.487237 3.722142 1.400446 26 C 3.861021 6.236329 5.758812 10.319627 6.777514 27 C 4.886750 7.252600 6.585457 10.596487 7.417822 28 C 6.136800 8.537810 7.935504 11.943776 8.799179 29 C 6.574814 8.974335 8.560635 12.967999 9.573818 30 C 5.854490 8.179337 7.946963 12.750337 9.092496 31 C 4.506585 6.813971 6.585664 11.490565 7.752113 32 H 6.802743 8.040504 7.144892 9.018573 7.253476 33 H 5.688128 7.593705 7.199283 11.311422 8.078101 34 H 2.489411 4.245077 3.229227 7.127266 3.829905 35 H 2.120821 4.259099 4.328716 9.803634 5.703620 36 H 3.488735 1.079878 2.209929 6.601516 2.936597 37 H 4.818113 2.734896 2.724663 4.588570 2.160816 38 H 6.861877 5.068426 4.649419 2.673550 3.405616 39 H 6.185297 5.879615 4.636446 2.673580 3.405810 40 H 3.776277 4.027399 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.864000 6.984304 42 H 7.639953 10.041079 9.638748 13.993087 10.647233 43 H 6.488288 8.720009 8.631026 13.624701 9.850632 44 H 3.342990 5.069741 4.941471 9.816856 6.063093 45 H 2.571646 3.923338 3.505808 8.053063 4.429488 46 H 2.756881 4.791193 4.174116 8.553918 5.068624 47 H 2.695085 4.494734 4.395855 9.426940 5.581237 48 H 3.437676 5.711746 5.399177 10.229330 6.521004 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038267 9.086668 9.048552 7.955415 6.740451 27 C 8.739153 9.657223 9.422717 8.216051 7.123667 28 C 10.121061 11.043112 10.790947 9.565939 8.494028 29 C 10.854835 11.875960 11.752530 10.585827 9.433783 30 C 10.305462 11.423972 11.461835 10.391283 9.153600 31 C 8.942500 10.082158 10.175685 9.154088 7.887109 32 H 8.053496 8.508992 8.218448 7.430840 6.913949 33 H 9.089938 10.064547 10.129285 9.234735 8.168142 34 H 5.155135 6.041676 5.872954 4.756763 3.573865 35 H 6.798199 8.069745 8.394609 7.545759 6.169692 36 H 2.924848 4.245388 5.261182 5.279984 4.283666 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397690 3.875734 3.392127 2.145328 1.083807 41 H 8.326881 9.130285 8.762108 7.500366 6.509235 42 H 11.934136 12.945664 12.796116 11.610043 10.478224 43 H 11.013421 12.183986 12.307554 11.286134 10.016434 44 H 7.009687 8.170457 8.489838 7.732948 6.498093 45 H 5.364811 6.456146 6.741665 6.029201 4.846702 46 H 6.425416 7.411086 7.280387 6.125315 4.893918 47 H 6.780589 7.934251 8.075948 7.110779 5.798525 48 H 7.825691 8.926537 8.915954 7.805385 6.523555 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533508 5.463556 6.245184 7.015541 7.070511 33 H 3.044799 3.539015 3.907043 3.884094 3.429568 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742967 4.022189 4.969729 5.021709 4.065966 36 H 7.287382 8.326589 9.605352 10.008498 9.167024 37 H 8.326601 9.166279 10.530242 11.147925 10.474834 38 H 10.060601 10.676166 12.062288 12.863741 12.365140 39 H 8.192031 8.270441 9.572203 10.686520 10.632257 40 H 5.930966 6.198377 7.549210 8.540907 8.353804 41 H 2.150783 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034989 45 H 3.457247 4.471189 5.688342 6.113776 5.417536 46 H 3.347474 3.694252 4.800370 5.516670 5.290032 47 H 4.007627 4.731026 5.656757 5.990226 5.435539 48 H 2.667862 3.178204 3.938773 4.281107 3.911047 31 32 33 34 35 31 C 0.000000 32 H 6.376463 0.000000 33 H 2.972030 4.165192 0.000000 34 H 4.434412 4.966301 4.925184 0.000000 35 H 2.796647 7.125230 4.720378 3.515219 0.000000 36 H 7.805754 8.861665 8.518156 5.285760 5.201911 37 H 9.093310 8.518480 9.255027 5.684163 6.805451 38 H 11.009720 9.277532 10.904851 7.065717 8.938844 39 H 9.467722 7.466210 9.520633 5.037326 8.088521 40 H 7.143598 6.519852 7.581211 2.783104 5.628321 41 H 3.371841 5.124934 4.127973 3.185735 4.516325 42 H 3.388286 7.773956 4.646108 6.937072 6.028471 43 H 2.134547 7.863785 3.942477 6.556776 4.534101 44 H 2.799664 5.165071 2.694385 3.631113 2.580059 45 H 4.099122 4.604426 3.798658 2.526056 3.094570 46 H 4.288516 7.319743 6.177157 2.624146 3.062930 47 H 4.442090 8.545836 6.759370 3.894070 2.514814 48 H 3.111743 7.776606 5.647114 3.725560 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709135 2.464195 0.000000 39 H 6.294400 4.960129 4.302276 0.000000 40 H 4.753682 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866684 10.172211 7.450031 5.536421 42 H 11.070708 12.231010 13.937786 11.671731 9.566023 43 H 9.655806 11.097087 13.091936 11.581365 9.260945 44 H 5.955777 7.009160 8.973067 8.261352 6.070388 45 H 4.829073 5.474631 7.277601 6.600958 4.538239 46 H 5.804385 6.861039 8.438299 6.353457 4.009303 47 H 5.388499 6.968877 8.867537 7.527555 5.133071 48 H 6.710698 8.105467 9.918243 8.070903 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966494 4.506683 0.000000 45 H 4.552397 7.169195 6.066694 1.778074 0.000000 46 H 3.522740 6.479683 6.126827 4.755436 4.377612 47 H 4.896009 6.910716 6.020188 4.915414 4.848547 48 H 3.518285 5.183661 4.622086 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925347662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000016 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 832. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2851 1487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 832. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000019 -0.000003014 -0.000001245 2 9 -0.000001001 -0.000001296 -0.000000264 3 9 0.000001012 0.000002891 0.000000914 4 8 0.000000401 0.000000868 0.000000239 5 7 -0.000001992 0.000000800 0.000000907 6 7 -0.000002111 0.000001477 0.000001203 7 7 -0.000002949 0.000002188 0.000001663 8 7 0.000000597 -0.000000809 -0.000000494 9 7 0.000001291 0.000001261 0.000000155 10 6 -0.000002590 0.000002133 0.000001684 11 6 -0.000002584 0.000001140 0.000001161 12 6 -0.000001355 -0.000000218 0.000000299 13 6 -0.000000083 -0.000000048 0.000000030 14 6 0.000000568 -0.000001070 -0.000000624 15 6 0.000001854 -0.000000896 -0.000000898 16 6 0.000000481 -0.000001532 -0.000000735 17 6 0.000000147 -0.000002719 -0.000001121 18 6 0.000000479 -0.000001460 -0.000000816 19 6 0.000001093 0.000000794 -0.000000047 20 6 0.000000593 -0.000000928 -0.000000527 21 6 0.000000208 -0.000001453 -0.000000670 22 6 0.000000411 -0.000000869 -0.000000476 23 6 0.000000979 0.000000198 -0.000000168 24 6 0.000001364 0.000000725 -0.000000081 25 6 0.000001209 0.000000151 -0.000000248 26 6 0.000000009 0.000000383 0.000000170 27 6 0.000000488 0.000001470 0.000000475 28 6 0.000000549 0.000001854 0.000000582 29 6 0.000000086 0.000001183 0.000000489 30 6 -0.000000443 0.000000113 0.000000166 31 6 -0.000000475 -0.000000270 -0.000000013 32 1 -0.000002794 0.000002936 0.000002004 33 1 -0.000002563 0.000000816 0.000001081 34 1 0.000000507 0.000000557 0.000000091 35 1 0.000000114 -0.000001747 -0.000000749 36 1 0.000000013 -0.000003331 -0.000001388 37 1 -0.000000272 -0.000002275 -0.000000853 38 1 0.000000051 -0.000001278 -0.000000548 39 1 0.000001833 0.000001564 0.000000139 40 1 0.000001527 0.000000546 -0.000000200 41 1 0.000000858 0.000002024 0.000000594 42 1 0.000000128 0.000001510 0.000000587 43 1 -0.000000808 -0.000000451 0.000000043 44 1 -0.000001860 -0.000000916 0.000000157 45 1 -0.000001486 -0.000000573 0.000000172 46 1 0.000002256 -0.000000190 -0.000000717 47 1 0.000002286 -0.000001629 -0.000001316 48 1 0.000001953 -0.000000609 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001251 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 0.000000037 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.68D-11 DEPred=-1.10D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.05591466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51892 0.48108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 -0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 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 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 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 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 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 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 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0.00000 3.14080 D97 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11092 0.00000 -0.00000 -0.00000 -0.00000 -3.11092 D102 0.02602 0.00000 -0.00000 -0.00000 -0.00000 0.02602 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 -0.00000 0.00000 0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 -0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13603 0.00000 -0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 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 0.000030 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.410716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947477 6.664925 2 9 0 -2.011505 10.803140 2.889732 3 9 0 2.350433 9.529452 -0.057390 4 8 0 1.107024 8.410683 4.442220 5 7 0 1.134173 11.170704 5.057500 6 7 0 2.182720 10.901432 5.860910 7 7 0 2.701747 12.555606 4.412697 8 7 0 -0.483064 7.355957 6.490674 9 7 0 3.712687 4.224974 12.039361 10 6 0 3.095491 11.756039 5.439309 11 6 0 1.462221 12.152985 4.199054 12 6 0 -0.086747 10.392951 5.137920 13 6 0 -0.044993 9.172815 4.182699 14 6 0 -1.330246 8.307962 4.366120 15 6 0 -1.303581 7.079379 3.446966 16 6 0 -1.463251 7.860845 5.798750 17 6 0 -2.194704 7.255945 8.035825 18 6 0 -0.876001 7.013152 7.769673 19 6 0 2.938080 4.698274 11.320496 20 6 0 0.107475 6.424449 8.696821 21 6 0 -0.143005 6.371993 10.074297 22 6 0 0.779589 5.803794 10.938401 23 6 0 1.975768 5.285759 10.427670 24 6 0 2.242418 5.340263 9.055336 25 6 0 1.310189 5.907551 8.199285 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175292 9.353169 1.965816 28 6 0 1.265839 9.842485 0.671813 29 6 0 0.286639 10.641004 0.103421 30 6 0 -0.829850 10.957608 0.870879 31 6 0 -0.920229 10.467501 2.162848 32 1 0 4.075914 11.808814 5.890948 33 1 0 0.774570 12.537125 3.457942 34 1 0 0.973775 7.975266 5.303791 35 1 0 -2.195501 8.928253 4.118771 36 1 0 -2.751220 7.051438 8.938379 37 1 0 -1.057110 6.792528 10.479344 38 1 0 0.584374 5.766315 12.004033 39 1 0 3.171420 4.937526 8.667886 40 1 0 1.505840 5.947258 7.134023 41 1 0 1.965607 8.736364 2.373619 42 1 0 0.400003 11.002628 -0.911418 43 1 0 -1.629126 11.578418 0.483676 44 1 0 -0.935014 11.038177 4.903692 45 1 0 -0.171301 10.052928 6.171593 46 1 0 -0.415651 6.478945 3.655556 47 1 0 -2.191447 6.465197 3.611200 48 1 0 -1.283123 7.386013 2.398794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828285 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455299 3.837917 5.507730 2.827900 0.000000 6 N 5.987596 5.140922 6.077559 3.061639 1.348120 7 N 7.641818 5.254075 5.409501 4.441216 2.188838 8 N 2.555509 5.214018 7.458547 2.799462 4.384260 9 N 9.343829 12.639397 13.278727 9.056831 10.180289 10 C 7.260391 5.787035 5.977164 4.017412 2.082106 11 C 6.584064 3.950086 5.078303 3.766978 1.345147 12 C 4.072499 2.987858 5.803164 2.416294 1.449831 13 C 4.022187 2.863021 4.882992 1.405468 2.479368 14 C 2.842626 2.978212 5.882760 2.440620 3.840137 15 C 3.723266 3.831196 5.624516 2.928124 5.027464 16 C 1.734123 4.173736 7.184901 2.957838 4.272145 17 C 1.716959 6.252873 9.556528 5.014860 5.939459 18 C 2.539534 6.282293 8.832019 4.117939 5.355550 19 C 8.188717 11.525865 12.375051 8.027791 9.185399 20 C 3.984518 7.575308 9.555528 4.800610 6.068419 21 C 4.696665 8.645481 10.901278 6.118751 7.058829 22 C 6.071687 9.877487 11.715609 7.007385 7.969596 23 C 6.755367 10.156789 11.317499 6.807751 8.011217 24 C 6.293536 9.271114 10.030092 5.656628 7.155763 25 C 4.977569 7.949327 9.075954 4.519124 6.132094 26 C 5.240827 2.369259 3.620463 2.355752 2.961766 27 C 6.417439 3.621010 2.346358 2.650569 3.586590 28 C 7.575751 4.072224 1.343901 4.036242 4.584294 29 C 7.801855 3.615423 2.349607 4.946973 5.053889 30 C 6.868947 2.344342 3.607701 4.795079 4.629318 31 C 5.549087 1.353477 4.062833 3.679102 3.618573 32 H 8.065734 6.861148 6.599659 4.739242 3.123406 33 H 6.731973 3.330432 4.887433 4.255215 2.134246 34 H 4.165585 4.768275 5.749169 0.974498 3.208926 35 H 2.834425 2.249354 6.202199 3.358447 4.122684 36 H 2.452826 7.156017 10.634438 6.078572 6.864828 37 H 4.417729 8.637018 11.407228 6.614284 7.305240 38 H 6.771101 10.732133 12.757668 8.027880 8.818391 39 H 7.120636 9.729091 9.893950 5.846435 7.485838 40 H 4.918533 7.346109 8.078482 3.670602 5.633336 41 H 6.582505 4.511691 2.585901 2.263259 3.717594 42 H 8.834313 4.505986 2.589167 5.989950 6.016248 43 H 7.291841 2.556634 4.508647 5.761175 5.359283 44 H 4.094792 2.295672 6.138627 3.359553 2.079124 45 H 3.531317 3.836636 6.740430 2.705885 2.048142 46 H 4.207394 4.672462 5.544618 2.582439 5.136146 47 H 3.481059 4.401210 6.593700 3.918599 5.940818 48 H 4.619231 3.528218 4.881588 3.307317 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480334 6.441844 0.000000 9 N 9.224378 11.339640 7.628584 0.000000 10 C 1.319565 1.359512 5.768201 10.032874 0.000000 11 C 2.201651 1.320671 5.661019 11.374900 2.088868 12 C 2.435518 3.602599 3.348185 10.005475 3.474979 13 C 3.281343 4.363571 2.969786 10.016408 4.256143 14 C 4.615345 5.856758 2.477450 10.048910 5.712103 15 C 5.708721 6.853053 3.164474 10.350836 6.722530 16 C 4.747855 6.427218 1.301705 8.885668 6.006984 17 C 6.097677 8.073952 2.308074 7.753216 7.414776 18 C 5.302629 7.401916 1.381215 6.860045 6.610471 19 C 8.298001 10.464760 6.488042 1.157927 9.188318 20 C 5.691433 7.916758 2.466481 5.385890 6.925712 21 C 6.608891 8.853440 3.731780 4.830893 7.807620 22 C 7.330458 9.584700 4.877067 3.508253 8.428087 23 C 7.241127 9.463489 5.082471 2.596093 8.246336 24 C 6.413620 8.592220 4.250737 3.508555 7.413877 25 C 5.582844 7.776330 2.869318 4.832105 6.708918 26 C 3.968109 4.256288 4.434194 11.372074 4.565789 27 C 4.310891 4.309627 5.216640 11.585036 4.639622 28 C 5.374827 4.839119 6.565106 12.913738 5.453286 29 C 6.067258 5.297953 7.223640 13.977479 6.132263 30 C 5.829163 5.250738 6.683880 13.809344 6.075882 31 C 4.846881 4.747706 5.348168 12.568952 5.340556 32 H 2.099626 2.152036 6.400929 9.769828 1.080737 33 H 3.229959 2.150793 6.133808 12.303054 3.150014 34 H 3.214712 4.975886 1.978538 8.181334 4.337544 35 H 5.108552 6.101403 3.321216 10.943640 6.142865 36 H 6.974026 8.972877 3.350899 7.706301 8.280145 37 H 6.979221 9.173128 4.068964 5.637104 8.202591 38 H 8.164686 10.402217 5.836396 3.487595 9.234615 39 H 6.665194 8.738556 4.893293 3.488201 7.544640 40 H 5.159731 7.246107 2.520728 5.647899 6.256276 41 H 4.110456 4.391623 4.985143 10.808861 4.448992 42 H 7.003767 6.004662 8.298734 14.987766 6.940102 43 H 6.625943 5.928622 7.431464 14.701767 6.849223 44 H 3.264235 3.971108 4.035036 10.905899 4.128824 45 H 2.521487 4.196608 2.733617 9.136800 3.756163 46 H 5.583324 6.871480 2.968431 9.613102 6.584650 47 H 6.623798 7.853586 3.464591 10.531442 7.699786 48 H 6.029634 6.830790 4.169470 11.308882 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956860 2.518798 1.506663 2.483359 17 C 7.216295 4.762578 4.810637 3.914174 4.677916 18 C 6.680905 4.355696 4.268619 3.669748 4.344307 19 C 10.414692 8.933262 8.936912 8.922545 9.254935 20 C 7.408196 5.334090 5.287160 4.936561 5.475490 21 C 8.397327 6.367032 6.524197 6.143355 6.765268 22 C 9.284235 7.446911 7.594061 7.342830 7.879614 23 C 9.285375 7.636677 7.628391 7.536964 7.918423 24 C 8.402700 6.804470 6.607821 6.599994 6.859479 25 C 7.418248 5.607335 5.350835 5.237082 5.548829 26 C 3.205118 2.506567 1.523982 2.531170 3.006492 27 C 3.592861 3.568772 2.536965 3.623760 3.675423 28 C 4.221186 4.698788 3.806975 4.768891 4.683817 29 C 4.521315 5.054417 4.348111 5.121329 5.137438 30 C 4.214174 4.367915 3.843129 4.414491 4.679883 31 C 3.558520 3.090519 2.553830 3.112255 3.643527 32 H 3.132467 4.460882 5.181552 6.618733 7.568326 33 H 1.081515 2.856864 3.537731 4.810494 5.840019 34 H 4.348834 2.645264 1.931026 2.509667 3.071931 35 H 4.876912 2.762399 2.165313 1.092981 2.159902 36 H 8.138800 5.719145 5.868594 4.950109 5.679089 37 H 8.632703 6.514251 6.807194 6.304177 7.042540 38 H 10.123135 8.306604 8.554158 8.274265 8.860694 39 H 8.657636 7.268974 6.957003 7.080256 7.202164 40 H 6.864910 5.126885 4.638924 4.612765 4.771680 41 H 3.906266 3.820706 2.739666 3.875078 3.819065 42 H 5.344956 6.099436 5.431047 6.173119 6.106521 43 H 4.867298 5.044428 4.688195 5.085134 5.397075 44 H 2.736064 1.091209 2.188959 2.810563 4.234379 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001377 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169644 1.092016 48 H 5.788080 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227964 0.000000 21 C 4.715933 3.024270 2.501931 3.721214 1.401046 22 C 5.973090 4.402285 3.774171 2.455047 2.421081 23 C 6.315443 5.195710 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765107 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722142 1.400446 26 C 3.861021 6.236331 5.758812 10.319625 6.777513 27 C 4.886750 7.252601 6.585457 10.596485 7.417821 28 C 6.136800 8.537811 7.935504 11.943774 8.799178 29 C 6.574814 8.974337 8.560635 12.967997 9.573817 30 C 5.854490 8.179339 7.946963 12.750336 9.092496 31 C 4.506586 6.813974 6.585664 11.490563 7.752113 32 H 6.802742 8.040508 7.144890 9.018561 7.253470 33 H 5.688129 7.593712 7.199284 11.311415 8.078099 34 H 2.489412 4.245078 3.229228 7.127265 3.829904 35 H 2.120821 4.259099 4.328716 9.803633 5.703620 36 H 3.488735 1.079878 2.209929 6.601515 2.936597 37 H 4.818112 2.734897 2.724663 4.588571 2.160816 38 H 6.861877 5.068427 4.649419 2.673550 3.405616 39 H 6.185297 5.879614 4.636446 2.673580 3.405810 40 H 3.776277 4.027398 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863999 6.984303 42 H 7.639953 10.041080 9.638748 13.993085 10.647233 43 H 6.488288 8.720012 8.631026 13.624699 9.850632 44 H 3.342993 5.069749 4.941473 9.816853 6.063093 45 H 2.571648 3.923345 3.505810 8.053060 4.429487 46 H 2.756881 4.791191 4.174118 8.553923 5.068627 47 H 2.695084 4.494730 4.395856 9.426946 5.581240 48 H 3.437676 5.711744 5.399178 10.229334 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038267 9.086667 9.048551 7.955413 6.740450 27 C 8.739152 9.657222 9.422715 8.216049 7.123666 28 C 10.121060 11.043111 10.790945 9.565938 8.494027 29 C 10.854834 11.875959 11.752529 10.585826 9.433782 30 C 10.305461 11.423971 11.461834 10.391282 9.153599 31 C 8.942499 10.082157 10.175684 9.154086 7.887108 32 H 8.053491 8.508984 8.218438 7.430828 6.913940 33 H 9.089937 10.064544 10.129279 9.234729 8.168138 34 H 5.155134 6.041674 5.872953 4.756762 3.573864 35 H 6.798198 8.069744 8.394609 7.545759 6.169692 36 H 2.924849 4.245388 5.261181 5.279983 4.283665 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326880 9.130284 8.762107 7.500364 6.509234 42 H 11.934135 12.945663 12.796115 11.610042 10.478223 43 H 11.013421 12.183985 12.307553 11.286133 10.016433 44 H 7.009687 8.170456 8.489835 7.732946 6.498092 45 H 5.364810 6.456144 6.741662 6.029198 4.846700 46 H 6.425419 7.411090 7.280392 6.125320 4.893923 47 H 6.780592 7.934254 8.075953 7.110784 5.798529 48 H 7.825692 8.926539 8.915957 7.805389 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533509 5.463557 6.245185 7.015544 7.070514 33 H 3.044796 3.539010 3.907038 3.884091 3.429568 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022190 4.969729 5.021710 4.065967 36 H 7.287384 8.326590 9.605354 10.008500 9.167027 37 H 8.326601 9.166278 10.530242 11.147924 10.474834 38 H 10.060600 10.676165 12.062287 12.863740 12.365139 39 H 8.192030 8.270440 9.572201 10.686519 10.632256 40 H 5.930966 6.198376 7.549209 8.540906 8.353804 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746467 3.990458 4.917543 4.969183 4.034988 45 H 3.457247 4.471189 5.688342 6.113776 5.417536 46 H 3.347473 3.694251 4.800368 5.516667 5.290030 47 H 4.007626 4.731025 5.656756 5.990225 5.435537 48 H 2.667861 3.178204 3.938772 4.281105 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376464 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966297 4.925180 0.000000 35 H 2.796647 7.125229 4.720378 3.515219 0.000000 36 H 7.805757 8.861672 8.518166 5.285762 5.201912 37 H 9.093309 8.518476 9.255027 5.684163 6.805450 38 H 11.009719 9.277524 10.904848 7.065716 8.938843 39 H 9.467721 7.466197 9.520625 5.037325 8.088522 40 H 7.143598 6.519843 7.581206 2.783103 5.628322 41 H 3.371841 5.124934 4.127967 3.185735 4.516325 42 H 3.388286 7.773959 4.646105 6.937072 6.028472 43 H 2.134547 7.863787 3.942478 6.556776 4.534101 44 H 2.799664 5.165071 2.694386 3.631112 2.580059 45 H 4.099122 4.604426 3.798658 2.526056 3.094569 46 H 4.288514 7.319743 6.177153 2.624149 3.062930 47 H 4.442089 8.545835 6.759368 3.894073 2.514814 48 H 3.111741 7.776605 5.647110 3.725563 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709136 2.464195 0.000000 39 H 6.294399 4.960129 4.302276 0.000000 40 H 4.753680 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866684 10.172210 7.450030 5.536420 42 H 11.070710 12.231009 13.937785 11.671730 9.566022 43 H 9.655809 11.097087 13.091935 11.581364 9.260945 44 H 5.955787 7.009161 8.973066 8.261350 6.070387 45 H 4.829082 5.474631 7.277599 6.600955 4.538238 46 H 5.804381 6.861040 8.438303 6.353463 4.009308 47 H 5.388493 6.968878 8.867540 7.527562 5.133077 48 H 6.710695 8.105467 9.918245 8.070908 5.680734 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484776 5.966493 4.506683 0.000000 45 H 4.552397 7.169195 6.066694 1.778074 0.000000 46 H 3.522739 6.479680 6.126824 4.755436 4.377614 47 H 4.896009 6.910714 6.020186 4.915414 4.848547 48 H 3.518285 5.183659 4.622084 4.442296 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925476862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000007 -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 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 -0.000000017 -0.000002882 -0.000001211 2 9 -0.000000999 -0.000001322 -0.000000271 3 9 0.000001033 0.000002904 0.000000910 4 8 0.000000439 0.000000877 0.000000236 5 7 -0.000001939 0.000000690 0.000000941 6 7 -0.000002171 0.000001454 0.000001026 7 7 -0.000002850 0.000002302 0.000001715 8 7 0.000000562 -0.000000989 -0.000000460 9 7 0.000001321 0.000001230 0.000000187 10 6 -0.000002598 0.000002158 0.000001722 11 6 -0.000002661 0.000001075 0.000001258 12 6 -0.000001325 -0.000000183 0.000000275 13 6 -0.000000097 -0.000000024 0.000000033 14 6 0.000000532 -0.000001099 -0.000000666 15 6 0.000001832 -0.000000875 -0.000000886 16 6 0.000000501 -0.000001597 -0.000000707 17 6 0.000000209 -0.000002620 -0.000001107 18 6 0.000000506 -0.000001486 -0.000000896 19 6 0.000000965 0.000000869 -0.000000163 20 6 0.000000588 -0.000000917 -0.000000568 21 6 0.000000210 -0.000001435 -0.000000639 22 6 0.000000454 -0.000000915 -0.000000487 23 6 0.000001046 0.000000150 -0.000000126 24 6 0.000001353 0.000000711 -0.000000005 25 6 0.000001219 0.000000149 -0.000000266 26 6 -0.000000008 0.000000384 0.000000152 27 6 0.000000486 0.000001477 0.000000488 28 6 0.000000543 0.000001850 0.000000601 29 6 0.000000079 0.000001188 0.000000472 30 6 -0.000000440 0.000000103 0.000000174 31 6 -0.000000467 -0.000000267 0.000000006 32 1 -0.000002792 0.000002954 0.000002003 33 1 -0.000002588 0.000000847 0.000001049 34 1 0.000000486 0.000000546 0.000000082 35 1 0.000000114 -0.000001748 -0.000000757 36 1 0.000000020 -0.000003284 -0.000001362 37 1 -0.000000278 -0.000002262 -0.000000854 38 1 0.000000039 -0.000001273 -0.000000556 39 1 0.000001819 0.000001568 0.000000125 40 1 0.000001528 0.000000557 -0.000000190 41 1 0.000000861 0.000002029 0.000000597 42 1 0.000000128 0.000001511 0.000000588 43 1 -0.000000812 -0.000000458 0.000000041 44 1 -0.000001867 -0.000000923 0.000000161 45 1 -0.000001492 -0.000000584 0.000000168 46 1 0.000002278 -0.000000197 -0.000000711 47 1 0.000002298 -0.000001627 -0.000001316 48 1 0.000001952 -0.000000617 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 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 0.000000207 RMS 0.000000045 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -4.00D-11 DEPred=-5.41D-12 R= 7.40D+00 Trust test= 7.40D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.07638815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76224 0.23776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 0.00000 -0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 0.00000 -0.00000 0.00000 2.65595 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 0.00000 0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 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 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 -0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -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 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 0.00000 -0.00000 -0.00000 1.86865 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25558 -0.00000 -0.00000 -0.00000 -0.00000 2.25558 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90236 -0.00000 -0.00000 0.00000 0.00000 1.90236 A17 1.85969 -0.00000 0.00000 0.00000 0.00000 1.85969 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91956 -0.00000 -0.00000 0.00000 0.00000 1.91956 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93811 0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91763 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A34 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89909 0.00000 -0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13704 -0.00000 0.00000 0.00000 0.00000 2.13704 A41 2.15803 0.00000 -0.00000 -0.00000 -0.00000 2.15803 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 -0.00000 0.00000 0.00000 2.10946 A44 2.24749 0.00000 0.00000 -0.00000 -0.00000 2.24749 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 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 -0.00000 -0.00000 -0.00000 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3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.075567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947482 6.664925 2 9 0 -2.011505 10.803139 2.889733 3 9 0 2.350434 9.529457 -0.057389 4 8 0 1.107024 8.410681 4.442219 5 7 0 1.134171 11.170702 5.057501 6 7 0 2.182719 10.901429 5.860909 7 7 0 2.701742 12.555608 4.412701 8 7 0 -0.483064 7.355952 6.490671 9 7 0 3.712687 4.224979 12.039362 10 6 0 3.095489 11.756038 5.439309 11 6 0 1.462216 12.152986 4.199059 12 6 0 -0.086748 10.392948 5.137921 13 6 0 -0.044993 9.172813 4.182698 14 6 0 -1.330245 8.307958 4.366117 15 6 0 -1.303577 7.079375 3.446964 16 6 0 -1.463251 7.860842 5.798748 17 6 0 -2.194703 7.255950 8.035825 18 6 0 -0.876001 7.013151 7.769672 19 6 0 2.938080 4.698277 11.320496 20 6 0 0.107474 6.424448 8.696820 21 6 0 -0.143001 6.372003 10.074297 22 6 0 0.779594 5.803804 10.938402 23 6 0 1.975768 5.285760 10.427670 24 6 0 2.242413 5.340253 9.055335 25 6 0 1.310184 5.907540 8.199282 26 6 0 0.061080 9.664469 2.744107 27 6 0 1.175292 9.353170 1.965816 28 6 0 1.265840 9.842488 0.671814 29 6 0 0.286640 10.641009 0.103423 30 6 0 -0.829849 10.957611 0.870881 31 6 0 -0.920229 10.467501 2.162849 32 1 0 4.075912 11.808813 5.890947 33 1 0 0.774563 12.537128 3.457949 34 1 0 0.973775 7.975262 5.303788 35 1 0 -2.195500 8.928248 4.118767 36 1 0 -2.751218 7.051446 8.938380 37 1 0 -1.057102 6.792545 10.479344 38 1 0 0.584382 5.766335 12.004035 39 1 0 3.171412 4.937509 8.667884 40 1 0 1.505832 5.947239 7.134020 41 1 0 1.965607 8.736364 2.373618 42 1 0 0.400005 11.002635 -0.911416 43 1 0 -1.629125 11.578422 0.483679 44 1 0 -0.935017 11.038172 4.903695 45 1 0 -0.171301 10.052922 6.171593 46 1 0 -0.415647 6.478942 3.655555 47 1 0 -2.191443 6.465192 3.611197 48 1 0 -1.283119 7.386009 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828281 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660528 4.226026 4.800438 0.000000 5 N 5.455292 3.837916 5.507730 2.827901 0.000000 6 N 5.987590 5.140921 6.077556 3.061638 1.348119 7 N 7.641810 5.254072 5.409502 4.441218 2.188838 8 N 2.555509 5.214018 7.458548 2.799463 4.384261 9 N 9.343829 12.639394 13.278728 9.056829 10.180284 10 C 7.260385 5.787032 5.977162 4.017412 2.082106 11 C 6.584056 3.950084 5.078305 3.766980 1.345147 12 C 4.072491 2.987858 5.803165 2.416294 1.449831 13 C 4.022185 2.863021 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882760 2.440620 3.840137 15 C 3.723271 3.831199 5.624517 2.928123 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252869 9.556528 5.014859 5.939452 18 C 2.539534 6.282291 8.832019 4.117939 5.355547 19 C 8.188716 11.525862 12.375052 8.027790 9.185395 20 C 3.984517 7.575307 9.555529 4.800610 6.068416 21 C 4.696665 8.645475 10.901276 6.118748 7.058819 22 C 6.071687 9.877482 11.715607 7.007383 7.969586 23 C 6.755367 10.156786 11.317500 6.807751 8.011213 24 C 6.293536 9.271116 10.030097 5.656631 7.155767 25 C 4.977569 7.949329 9.075959 4.519128 6.132099 26 C 5.240825 2.369259 3.620463 2.355752 2.961765 27 C 6.417437 3.621010 2.346358 2.650569 3.586590 28 C 7.575750 4.072224 1.343901 4.036242 4.584293 29 C 7.801854 3.615423 2.349607 4.946973 5.053887 30 C 6.868944 2.344342 3.607701 4.795079 4.629316 31 C 5.549084 1.353477 4.062833 3.679102 3.618572 32 H 8.065729 6.861146 6.599655 4.739242 3.123406 33 H 6.731964 3.330430 4.887439 4.255218 2.134246 34 H 4.165585 4.768275 5.749169 0.974498 3.208928 35 H 2.834424 2.249354 6.202197 3.358447 4.122685 36 H 2.452826 7.156012 10.634438 6.078571 6.864819 37 H 4.417729 8.637010 11.407223 6.614279 7.305225 38 H 6.771101 10.732125 12.757664 8.027875 8.818377 39 H 7.120636 9.729094 9.893957 5.846440 7.485847 40 H 4.918533 7.346115 8.078491 3.670612 5.633349 41 H 6.582504 4.511691 2.585901 2.263259 3.717595 42 H 8.834312 4.505986 2.589167 5.989950 6.016246 43 H 7.291838 2.556634 4.508647 5.761175 5.359281 44 H 4.094782 2.295672 6.138628 3.359553 2.079124 45 H 3.531309 3.836637 6.740429 2.705884 2.048142 46 H 4.207398 4.672465 5.544619 2.582437 5.136145 47 H 3.481066 4.401213 6.593701 3.918598 5.940818 48 H 4.619235 3.528222 4.881588 3.307315 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480336 6.441846 0.000000 9 N 9.224373 11.339636 7.628584 0.000000 10 C 1.319565 1.359512 5.768203 10.032870 0.000000 11 C 2.201651 1.320671 5.661020 11.374896 2.088868 12 C 2.435517 3.602599 3.348185 10.005470 3.474979 13 C 3.281342 4.363572 2.969786 10.016406 4.256143 14 C 4.615345 5.856758 2.477450 10.048909 5.712103 15 C 5.708720 6.853054 3.164473 10.350835 6.722529 16 C 4.747855 6.427217 1.301705 8.885667 6.006984 17 C 6.097672 8.073944 2.308074 7.753215 7.414770 18 C 5.302626 7.401914 1.381215 6.860045 6.610469 19 C 8.297997 10.464757 6.488041 1.157927 9.188315 20 C 5.691431 7.916756 2.466481 5.385890 6.925710 21 C 6.608881 8.853430 3.731779 4.830892 7.807610 22 C 7.330448 9.584690 4.877066 3.508253 8.428077 23 C 7.241124 9.463487 5.082471 2.596092 8.246334 24 C 6.413625 8.592228 4.250738 3.508555 7.413884 25 C 5.582852 7.776339 2.869319 4.832105 6.708927 26 C 3.968108 4.256288 4.434195 11.372073 4.565788 27 C 4.310889 4.309629 5.216641 11.585035 4.639621 28 C 5.374824 4.839119 6.565107 12.913738 5.453284 29 C 6.067255 5.297951 7.223641 13.977478 6.132259 30 C 5.829160 5.250735 6.683880 13.809342 6.075879 31 C 4.846878 4.747704 5.348168 12.568950 5.340553 32 H 2.099626 2.152036 6.400931 9.769825 1.080737 33 H 3.229959 2.150793 6.133810 12.303050 3.150014 34 H 3.214713 4.975890 1.978539 8.181333 4.337546 35 H 5.108552 6.101403 3.321217 10.943639 6.142865 36 H 6.974019 8.972867 3.350899 7.706301 8.280137 37 H 6.979205 9.173111 4.068963 5.637104 8.202574 38 H 8.164672 10.402201 5.836395 3.487595 9.234599 39 H 6.665205 8.738570 4.893293 3.488200 7.544654 40 H 5.159747 7.246125 2.520730 5.647899 6.256293 41 H 4.110455 4.391626 4.985143 10.808861 4.448992 42 H 7.003763 6.004659 8.298735 14.987766 6.940098 43 H 6.625940 5.928618 7.431465 14.701765 6.849219 44 H 3.264236 3.971108 4.035034 10.905892 4.128824 45 H 2.521487 4.196607 2.733616 9.136793 3.756163 46 H 5.583321 6.871481 2.968429 9.613100 6.584648 47 H 6.623797 7.853587 3.464589 10.531442 7.699785 48 H 6.029632 6.830791 4.169469 11.308881 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339668 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827245 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956858 2.518797 1.506663 2.483359 17 C 7.216287 4.762570 4.810634 3.914174 4.677919 18 C 6.680901 4.355692 4.268617 3.669747 4.344308 19 C 10.414689 8.933258 8.936910 8.922544 9.254934 20 C 7.408194 5.334086 5.287159 4.936561 5.475490 21 C 8.397316 6.367022 6.524192 6.143353 6.765269 22 C 9.284225 7.446903 7.594057 7.342828 7.879614 23 C 9.285372 7.636673 7.628390 7.536964 7.918423 24 C 8.402705 6.804472 6.607823 6.599994 6.859476 25 C 7.418255 5.607338 5.350838 5.237082 5.548827 26 C 3.205119 2.506567 1.523982 2.531170 3.006494 27 C 3.592863 3.568772 2.536965 3.623760 3.675424 28 C 4.221187 4.698789 3.806975 4.768891 4.683819 29 C 4.521315 5.054417 4.348111 5.121329 5.137441 30 C 4.214173 4.367914 3.843129 4.414492 4.679887 31 C 3.558518 3.090519 2.553830 3.112255 3.643529 32 H 3.132467 4.460881 5.181552 6.618733 7.568325 33 H 1.081515 2.856864 3.537733 4.810495 5.840022 34 H 4.348837 2.645264 1.931026 2.509666 3.071928 35 H 4.876912 2.762401 2.165313 1.092981 2.159902 36 H 8.138791 5.719137 5.868591 4.950109 5.679093 37 H 8.632686 6.514237 6.807187 6.304175 7.042542 38 H 10.123120 8.306592 8.554152 8.274263 8.860695 39 H 8.657648 7.268979 6.957007 7.080257 7.202161 40 H 6.864926 5.126895 4.638932 4.612767 4.771676 41 H 3.906270 3.820707 2.739666 3.875078 3.819064 42 H 5.344955 6.099436 5.431047 6.173119 6.106524 43 H 4.867295 5.044427 4.688195 5.085135 5.397079 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312029 1.091442 2.178589 2.765464 4.188990 46 H 6.001378 4.198216 2.769874 2.164876 1.091994 47 H 6.785706 4.710402 3.502152 2.169644 1.092016 48 H 5.788082 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455046 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765106 2.455004 2.421152 25 C 4.155706 3.758878 2.487237 3.722141 1.400446 26 C 3.861021 6.236329 5.758811 10.319624 6.777513 27 C 4.886750 7.252600 6.585457 10.596485 7.417821 28 C 6.136800 8.537810 7.935504 11.943774 8.799179 29 C 6.574814 8.974335 8.560635 12.967997 9.573817 30 C 5.854490 8.179337 7.946962 12.750334 9.092495 31 C 4.506585 6.813971 6.585663 11.490562 7.752112 32 H 6.802742 8.040503 7.144888 9.018558 7.253469 33 H 5.688128 7.593704 7.199280 11.311412 8.078096 34 H 2.489412 4.245078 3.229227 7.127264 3.829904 35 H 2.120821 4.259099 4.328716 9.803632 5.703620 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734898 2.724663 4.588570 2.160816 38 H 6.861876 5.068427 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776278 4.027398 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863999 6.984304 42 H 7.639953 10.041079 9.638747 13.993085 10.647233 43 H 6.488288 8.720009 8.631025 13.624697 9.850630 44 H 3.342989 5.069739 4.941467 9.816847 6.063088 45 H 2.571646 3.923337 3.505804 8.053054 4.429482 46 H 2.756881 4.791194 4.174118 8.553921 5.068627 47 H 2.695085 4.494735 4.395857 9.426945 5.581240 48 H 3.437677 5.711746 5.399178 10.229332 6.521006 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038263 9.086664 9.048550 7.955416 6.740454 27 C 8.739149 9.657219 9.422715 8.216053 7.123670 28 C 10.121057 11.043108 10.790946 9.565942 8.494032 29 C 10.854831 11.875956 11.752529 10.585830 9.433786 30 C 10.305457 11.423966 11.461832 10.391284 9.153602 31 C 8.942495 10.082152 10.175682 9.154089 7.887111 32 H 8.053481 8.508974 8.218436 7.430837 6.913949 33 H 9.089926 10.064534 10.129277 9.234734 8.168144 34 H 5.155132 6.041672 5.872953 4.756765 3.573868 35 H 6.798197 8.069743 8.394609 7.545759 6.169693 36 H 2.924850 4.245389 5.261181 5.279983 4.283664 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409767 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326878 9.130282 8.762107 7.500368 6.509239 42 H 11.934132 12.945660 12.796115 11.610045 10.478227 43 H 11.013416 12.183980 12.307551 11.286135 10.016436 44 H 7.009676 8.170446 8.489830 7.732946 6.498093 45 H 5.364799 6.456134 6.741656 6.029198 4.846702 46 H 6.425420 7.411090 7.280390 6.125317 4.893920 47 H 6.780595 7.934256 8.075952 7.110781 5.798525 48 H 7.825693 8.926539 8.915956 7.805387 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245182 7.015539 7.070509 33 H 3.044799 3.539016 3.907043 3.884094 3.429568 34 H 3.199750 3.616808 5.002702 5.884060 5.638984 35 H 2.742966 4.022189 4.969728 5.021709 4.065967 36 H 7.287381 8.326589 9.605353 10.008498 9.167024 37 H 8.326594 9.166272 10.530236 11.147918 10.474826 38 H 10.060594 10.676160 12.062282 12.863735 12.365133 39 H 8.192035 8.270446 9.572208 10.686525 10.632261 40 H 5.930973 6.198384 7.549217 8.540914 8.353811 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917545 4.969185 4.034989 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694252 4.800370 5.516671 5.290033 47 H 4.007627 4.731025 5.656757 5.990228 5.435541 48 H 2.667863 3.178203 3.938773 4.281108 3.911050 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972030 4.165193 0.000000 34 H 4.434412 4.966299 4.925183 0.000000 35 H 2.796647 7.125230 4.720378 3.515219 0.000000 36 H 7.805754 8.861665 8.518155 5.285761 5.201911 37 H 9.093302 8.518460 9.255010 5.684158 6.805448 38 H 11.009712 9.277509 10.904833 7.065712 8.938841 39 H 9.467725 7.466212 9.520636 5.037330 8.088523 40 H 7.143605 6.519862 7.581220 2.783112 5.628324 41 H 3.371841 5.124933 4.127974 3.185735 4.516324 42 H 3.388286 7.773954 4.646107 6.937072 6.028471 43 H 2.134547 7.863783 3.942476 6.556776 4.534101 44 H 2.799664 5.165071 2.694385 3.631112 2.580060 45 H 4.099122 4.604426 3.798658 2.526055 3.094571 46 H 4.288517 7.319741 6.177157 2.624145 3.062930 47 H 4.442092 8.545835 6.759370 3.894070 2.514814 48 H 3.111744 7.776604 5.647114 3.725560 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709137 2.464195 0.000000 39 H 6.294398 4.960129 4.302276 0.000000 40 H 4.753679 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866679 10.172206 7.450037 5.536429 42 H 11.070708 12.231003 13.937779 11.671736 9.566030 43 H 9.655806 11.097079 13.091928 11.581368 9.260952 44 H 5.955775 7.009145 8.973052 8.261354 6.070395 45 H 4.829073 5.474616 7.277586 6.600958 4.538246 46 H 5.804386 6.861043 8.438304 6.353459 4.009302 47 H 5.388499 6.968884 8.867544 7.527556 5.133069 48 H 6.710698 8.105468 9.918246 8.070905 5.680730 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966494 4.506684 0.000000 45 H 4.552397 7.169195 6.066694 1.778073 0.000000 46 H 3.522739 6.479684 6.126828 4.755436 4.377611 47 H 4.896007 6.910717 6.020191 4.915415 4.848547 48 H 3.518283 5.183663 4.622089 4.442298 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358997 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927495125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.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 1660. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1281 225. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000003001 -0.000001251 2 9 -0.000000990 -0.000001314 -0.000000253 3 9 0.000001031 0.000002893 0.000000908 4 8 0.000000420 0.000000855 0.000000235 5 7 -0.000002071 0.000000750 0.000000864 6 7 -0.000001981 0.000001367 0.000001215 7 7 -0.000002948 0.000002052 0.000001731 8 7 0.000000594 -0.000000862 -0.000000617 9 7 0.000001244 0.000001260 0.000000121 10 6 -0.000002650 0.000002333 0.000001629 11 6 -0.000002432 0.000001309 0.000001181 12 6 -0.000001450 -0.000000332 0.000000275 13 6 -0.000000099 -0.000000013 -0.000000004 14 6 0.000000539 -0.000001127 -0.000000563 15 6 0.000001881 -0.000000869 -0.000000871 16 6 0.000000378 -0.000001487 -0.000000814 17 6 0.000000122 -0.000002643 -0.000001135 18 6 0.000000420 -0.000001522 -0.000000655 19 6 0.000001302 0.000000693 0.000000129 20 6 0.000000644 -0.000000936 -0.000000522 21 6 0.000000202 -0.000001441 -0.000000679 22 6 0.000000326 -0.000000856 -0.000000472 23 6 0.000000884 0.000000235 -0.000000224 24 6 0.000001395 0.000000729 -0.000000153 25 6 0.000001180 0.000000177 -0.000000259 26 6 -0.000000036 0.000000407 0.000000208 27 6 0.000000525 0.000001481 0.000000444 28 6 0.000000523 0.000001858 0.000000611 29 6 0.000000083 0.000001179 0.000000479 30 6 -0.000000434 0.000000100 0.000000152 31 6 -0.000000477 -0.000000259 0.000000020 32 1 -0.000002838 0.000002929 0.000001996 33 1 -0.000002597 0.000000798 0.000001071 34 1 0.000000516 0.000000556 0.000000107 35 1 0.000000127 -0.000001748 -0.000000750 36 1 0.000000038 -0.000003307 -0.000001380 37 1 -0.000000276 -0.000002279 -0.000000867 38 1 0.000000052 -0.000001296 -0.000000541 39 1 0.000001839 0.000001565 0.000000142 40 1 0.000001524 0.000000566 -0.000000209 41 1 0.000000868 0.000002028 0.000000594 42 1 0.000000124 0.000001508 0.000000591 43 1 -0.000000805 -0.000000460 0.000000038 44 1 -0.000001856 -0.000000881 0.000000124 45 1 -0.000001470 -0.000000567 0.000000198 46 1 0.000002246 -0.000000195 -0.000000726 47 1 0.000002281 -0.000001629 -0.000001316 48 1 0.000001952 -0.000000608 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001251 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 0.000000021 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= -7.28D-12 DEPred=-4.08D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.74561105D-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= 7.00479837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 0.00000 0.00000 2.55770 R4 2.53960 -0.00000 0.00000 -0.00000 -0.00000 2.53960 R5 2.65595 0.00000 0.00000 -0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 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 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 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 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86865 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 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.369098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947443 6.664910 2 9 0 -2.011506 10.803147 2.889737 3 9 0 2.350429 9.529460 -0.057390 4 8 0 1.107019 8.410676 4.442215 5 7 0 1.134175 11.170691 5.057511 6 7 0 2.182718 10.901410 5.860923 7 7 0 2.701761 12.555581 4.412713 8 7 0 -0.483067 7.355955 6.490668 9 7 0 3.712703 4.225024 12.039368 10 6 0 3.095497 11.756010 5.439325 11 6 0 1.462233 12.152970 4.199067 12 6 0 -0.086748 10.392944 5.137925 13 6 0 -0.044997 9.172811 4.182698 14 6 0 -1.330251 8.307960 4.366114 15 6 0 -1.303588 7.079382 3.446954 16 6 0 -1.463257 7.860834 5.798743 17 6 0 -2.194713 7.255914 8.035811 18 6 0 -0.876006 7.013140 7.769665 19 6 0 2.938093 4.698312 11.320500 20 6 0 0.107474 6.424449 8.696816 21 6 0 -0.142996 6.372019 10.074294 22 6 0 0.779603 5.803832 10.938402 23 6 0 1.975775 5.285783 10.427671 24 6 0 2.242416 5.340261 9.055334 25 6 0 1.310183 5.907537 8.199279 26 6 0 0.061077 9.664471 2.744108 27 6 0 1.175288 9.353172 1.965816 28 6 0 1.265836 9.842493 0.671815 29 6 0 0.286640 10.641019 0.103426 30 6 0 -0.829849 10.957622 0.870886 31 6 0 -0.920230 10.467508 2.162852 32 1 0 4.075920 11.808777 5.890966 33 1 0 0.774586 12.537117 3.457954 34 1 0 0.973771 7.975260 5.303787 35 1 0 -2.195505 8.928253 4.118769 36 1 0 -2.751231 7.051393 8.938361 37 1 0 -1.057096 6.792566 10.479340 38 1 0 0.584395 5.766375 12.004036 39 1 0 3.171413 4.937512 8.667884 40 1 0 1.505826 5.947224 7.134016 41 1 0 1.965601 8.736362 2.373616 42 1 0 0.400005 11.002647 -0.911411 43 1 0 -1.629123 11.578437 0.483686 44 1 0 -0.935013 11.038173 4.903698 45 1 0 -0.171307 10.052916 6.171595 46 1 0 -0.415659 6.478946 3.655540 47 1 0 -2.191454 6.465199 3.611186 48 1 0 -1.283132 7.386021 2.398783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828297 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660533 4.226026 4.800437 0.000000 5 N 5.455315 3.837921 5.507733 2.827898 0.000000 6 N 5.987607 5.140926 6.077565 3.061636 1.348120 7 N 7.641834 5.254081 5.409497 4.441206 2.188838 8 N 2.555509 5.214016 7.458544 2.799458 4.384246 9 N 9.343828 12.639384 13.278719 9.056821 10.180247 10 C 7.260404 5.787039 5.977166 4.017403 2.082106 11 C 6.584082 3.950092 5.078299 3.766970 1.345147 12 C 4.072515 2.987859 5.803165 2.416294 1.449831 13 C 4.022194 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978214 5.882760 2.440620 3.840137 15 C 3.723258 3.831197 5.624514 2.928125 5.027464 16 C 1.734123 4.173739 7.184901 2.957838 4.272145 17 C 1.716959 6.252879 9.556528 5.014862 5.939465 18 C 2.539534 6.282293 8.832017 4.117938 5.355542 19 C 8.188716 11.525854 12.375044 8.027782 9.185360 20 C 3.984517 7.575304 9.555525 4.800606 6.068399 21 C 4.696665 8.645466 10.901267 6.118740 7.058791 22 C 6.071687 9.877471 11.715598 7.007373 7.969553 23 C 6.755366 10.156779 11.317494 6.807744 8.011183 24 C 6.293535 9.271114 10.030094 5.656628 7.155746 25 C 4.977567 7.949330 9.075959 4.519127 6.132086 26 C 5.240833 2.369259 3.620463 2.355752 2.961768 27 C 6.417442 3.621010 2.346358 2.650569 3.586592 28 C 7.575754 4.072224 1.343901 4.036242 4.584297 29 C 7.801860 3.615423 2.349607 4.946973 5.053892 30 C 6.868954 2.344342 3.607701 4.795079 4.629322 31 C 5.549095 1.353477 4.062833 3.679102 3.618576 32 H 8.065745 6.861152 6.599662 4.739234 3.123406 33 H 6.731993 3.330440 4.887425 4.255208 2.134246 34 H 4.165589 4.768276 5.749169 0.974499 3.208918 35 H 2.834427 2.249356 6.202199 3.358447 4.122685 36 H 2.452827 7.156025 10.634439 6.078574 6.864837 37 H 4.417731 8.636997 11.407212 6.614268 7.305194 38 H 6.771102 10.732112 12.757652 8.027864 8.818338 39 H 7.120635 9.729095 9.893958 5.846440 7.485829 40 H 4.918531 7.346122 8.078495 3.670618 5.633347 41 H 6.582506 4.511691 2.585902 2.263258 3.717596 42 H 8.834318 4.505986 2.589167 5.989950 6.016251 43 H 7.291849 2.556634 4.508647 5.761175 5.359286 44 H 4.094813 2.295672 6.138626 3.359553 2.079124 45 H 3.531332 3.836635 6.740431 2.705886 2.048142 46 H 4.207385 4.672462 5.544612 2.582438 5.136144 47 H 3.481044 4.401211 6.593698 3.918599 5.940818 48 H 4.619223 3.528217 4.881586 3.307319 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480316 6.441827 0.000000 9 N 9.224325 11.339580 7.628584 0.000000 10 C 1.319565 1.359512 5.768182 10.032810 0.000000 11 C 2.201651 1.320671 5.661005 11.374853 2.088868 12 C 2.435517 3.602599 3.348176 10.005448 3.474979 13 C 3.281343 4.363568 2.969781 10.016396 4.256140 14 C 4.615343 5.856756 2.477451 10.048909 5.712099 15 C 5.708720 6.853049 3.164482 10.350851 6.722525 16 C 4.747852 6.427216 1.301705 8.885667 6.006980 17 C 6.097678 8.073956 2.308075 7.753215 7.414778 18 C 5.302615 7.401905 1.381215 6.860045 6.610456 19 C 8.297951 10.464705 6.488041 1.157927 9.188259 20 C 5.691407 7.916733 2.466481 5.385890 6.925683 21 C 6.608845 8.853394 3.731776 4.830892 7.807570 22 C 7.330404 9.584645 4.877064 3.508253 8.428027 23 C 7.241083 9.463443 5.082471 2.596093 8.246285 24 C 6.413595 8.592193 4.250740 3.508555 7.413846 25 C 5.582831 7.776315 2.869322 4.832105 6.708900 26 C 3.968113 4.256287 4.434191 11.372063 4.565790 27 C 4.310896 4.309624 5.216637 11.585027 4.639623 28 C 5.374833 4.839117 6.565104 12.913729 5.453289 29 C 6.067264 5.297954 7.223638 13.977468 6.132267 30 C 5.829168 5.250741 6.683878 13.809332 6.075887 31 C 4.846884 4.747709 5.348165 12.568940 5.340559 32 H 2.099626 2.152036 6.400908 9.769754 1.080737 33 H 3.229959 2.150793 6.133798 12.303012 3.150014 34 H 3.214702 4.975872 1.978535 8.181325 4.337530 35 H 5.108550 6.101404 3.321215 10.943637 6.142864 36 H 6.974031 8.972887 3.350899 7.706300 8.280151 37 H 6.979166 9.173075 4.068958 5.637104 8.202533 38 H 8.164622 10.402151 5.836391 3.487595 9.234544 39 H 6.665180 8.738537 4.893297 3.488200 7.544618 40 H 5.159739 7.246112 2.520737 5.647899 6.256279 41 H 4.110461 4.391616 4.985139 10.808853 4.448990 42 H 7.003772 6.004664 8.298732 14.987756 6.940106 43 H 6.625948 5.928628 7.431463 14.701755 6.849228 44 H 3.264235 3.971111 4.035029 10.905873 4.128825 45 H 2.521486 4.196608 2.733605 9.136773 3.756163 46 H 5.583320 6.871471 2.968441 9.613122 6.584642 47 H 6.623796 7.853583 3.464600 10.531463 7.699781 48 H 6.029635 6.830787 4.169476 11.308897 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339664 1.550137 0.000000 14 C 4.754995 2.547381 1.559964 0.000000 15 C 5.827241 3.914048 2.551043 1.534591 0.000000 16 C 5.435060 2.956862 2.518798 1.506664 2.483359 17 C 7.216302 4.762585 4.810640 3.914175 4.677913 18 C 6.680896 4.355692 4.268616 3.669748 4.344311 19 C 10.414648 8.933238 8.936901 8.922544 9.254949 20 C 7.408176 5.334078 5.287155 4.936562 5.475498 21 C 8.397288 6.367005 6.524182 6.143351 6.765277 22 C 9.284189 7.446882 7.594045 7.342826 7.879626 23 C 9.285338 7.636656 7.628381 7.536964 7.918436 24 C 8.402679 6.804462 6.607820 6.599997 6.859491 25 C 7.418238 5.607333 5.350837 5.237086 5.548839 26 C 3.205116 2.506568 1.523982 2.531170 3.006492 27 C 3.592857 3.568772 2.536965 3.623759 3.675421 28 C 4.221183 4.698789 3.806975 4.768890 4.683816 29 C 4.521315 5.054417 4.348111 5.121329 5.137437 30 C 4.214177 4.367915 3.843129 4.414492 4.679883 31 C 3.558522 3.090519 2.553831 3.112256 3.643527 32 H 3.132467 4.460881 5.181549 6.618729 7.568321 33 H 1.081515 2.856865 3.537728 4.810496 5.840018 34 H 4.348823 2.645261 1.931025 2.509669 3.071936 35 H 4.876914 2.762400 2.165313 1.092981 2.159902 36 H 8.138813 5.719156 5.868599 4.950109 5.679085 37 H 8.632657 6.514216 6.807174 6.304170 7.042547 38 H 10.123079 8.306567 8.554138 8.274259 8.860707 39 H 8.657624 7.268972 6.957007 7.080262 7.202177 40 H 6.864919 5.126900 4.638938 4.612774 4.771689 41 H 3.906259 3.820707 2.739666 3.875077 3.819062 42 H 5.344956 6.099437 5.431047 6.173119 6.106520 43 H 4.867302 5.044428 4.688196 5.085135 5.397076 44 H 2.736067 1.091209 2.188960 2.810565 4.234381 45 H 3.312031 1.091442 2.178589 2.765463 4.188990 46 H 6.001370 4.198217 2.769873 2.164876 1.091994 47 H 6.785704 4.710403 3.502152 2.169644 1.092016 48 H 5.788079 4.239790 2.812108 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737133 6.608798 5.702123 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715930 3.024273 2.501931 3.721214 1.401046 22 C 5.973087 4.402287 3.774170 2.455047 2.421080 23 C 6.315442 5.195709 4.263967 1.438166 2.789798 24 C 5.539917 4.939359 3.765106 2.455004 2.421152 25 C 4.155708 3.758875 2.487237 3.722141 1.400446 26 C 3.861022 6.236333 5.758810 10.319615 6.777509 27 C 4.886749 7.252602 6.585455 10.596477 7.417817 28 C 6.136800 8.537812 7.935502 11.943766 8.799175 29 C 6.574815 8.974339 8.560634 12.967988 9.573814 30 C 5.854492 8.179343 7.946963 12.750325 9.092493 31 C 4.506587 6.813978 6.585663 11.490553 7.752109 32 H 6.802737 8.040507 7.144872 9.018492 7.253437 33 H 5.688132 7.593722 7.199279 11.311377 8.078083 34 H 2.489413 4.245080 3.229226 7.127257 3.829900 35 H 2.120821 4.259100 4.328715 9.803630 5.703618 36 H 3.488736 1.079879 2.209928 6.601513 2.936596 37 H 4.818107 2.734904 2.724663 4.588571 2.160816 38 H 6.861873 5.068430 4.649419 2.673550 3.405616 39 H 6.185300 5.879610 4.636446 2.673580 3.405810 40 H 3.776282 4.027393 2.685768 4.597589 2.150692 41 H 4.924947 7.180556 6.337315 9.863991 6.984299 42 H 7.639954 10.041083 9.638747 13.993076 10.647230 43 H 6.488290 8.720017 8.631026 13.624688 9.850628 44 H 3.342997 5.069760 4.941471 9.816830 6.063083 45 H 2.571648 3.923352 3.505804 8.053035 4.429473 46 H 2.756882 4.791189 4.174123 8.553942 5.068639 47 H 2.695084 4.494724 4.395861 9.426965 5.581251 48 H 3.437676 5.711741 5.399182 10.229348 6.521014 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791594 2.429129 1.399062 0.000000 25 C 2.417262 2.791964 2.407348 1.386972 0.000000 26 C 8.038254 9.086653 9.048543 7.955414 6.740454 27 C 8.739140 9.657209 9.422708 8.216051 7.123670 28 C 10.121049 11.043098 10.790939 9.565940 8.494032 29 C 10.854822 11.875946 11.752522 10.585828 9.433786 30 C 10.305448 11.423956 11.461825 10.391282 9.153603 31 C 8.942486 10.082142 10.175675 9.154087 7.887112 32 H 8.053436 8.508918 8.218379 7.430791 6.913917 33 H 9.089904 10.064504 10.129247 9.234713 8.168131 34 H 5.155123 6.041663 5.872946 4.756762 3.573867 35 H 6.798191 8.069738 8.394606 7.545760 6.169695 36 H 2.924856 4.245392 5.261179 5.279977 4.283658 37 H 1.084666 2.135836 3.386941 3.876049 3.403816 38 H 2.149373 1.084013 2.156811 3.409611 3.875935 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326869 9.130273 8.762100 7.500365 6.509238 42 H 11.934123 12.945649 12.796108 11.610043 10.478227 43 H 11.013407 12.183969 12.307544 11.286133 10.016437 44 H 7.009662 8.170428 8.489815 7.732939 6.498092 45 H 5.364780 6.456112 6.741639 6.029189 4.846698 46 H 6.425433 7.411107 7.280409 6.125336 4.893935 47 H 6.780607 7.934273 8.075970 7.110797 5.798539 48 H 7.825700 8.926550 8.915970 7.805401 6.523569 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824487 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393297 1.384759 32 H 5.533509 5.463558 6.245189 7.015548 7.070519 33 H 3.044793 3.539004 3.907032 3.884088 3.429568 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022190 4.969730 5.021711 4.065969 36 H 7.287388 8.326591 9.605356 10.008503 9.167033 37 H 8.326581 9.166261 10.530224 11.147905 10.474814 38 H 10.060581 10.676148 12.062269 12.863721 12.365119 39 H 8.192036 8.270446 9.572209 10.686526 10.632262 40 H 5.930979 6.198389 7.549223 8.540920 8.353817 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166448 1.083593 44 H 2.746467 3.990457 4.917542 4.969182 4.034987 45 H 3.457247 4.471190 5.688343 6.113776 5.417536 46 H 3.347470 3.694246 4.800364 5.516664 5.290028 47 H 4.007626 4.731024 5.656755 5.990225 5.435539 48 H 2.667861 3.178203 3.938771 4.281105 3.911045 31 32 33 34 35 31 C 0.000000 32 H 6.376468 0.000000 33 H 2.972031 4.165193 0.000000 34 H 4.434412 4.966282 4.925171 0.000000 35 H 2.796649 7.125227 4.720383 3.515220 0.000000 36 H 7.805763 8.861676 8.518181 5.285764 5.201913 37 H 9.093289 8.518414 9.254986 5.684148 6.805439 38 H 11.009698 9.277445 10.904799 7.065701 8.938834 39 H 9.467726 7.466169 9.520616 5.037330 8.088527 40 H 7.143612 6.519844 7.581216 2.783119 5.628330 41 H 3.371841 5.124932 4.127959 3.185734 4.516324 42 H 3.388286 7.773965 4.646102 6.937072 6.028474 43 H 2.134547 7.863794 3.942481 6.556776 4.534103 44 H 2.799663 5.165072 2.694389 3.631111 2.580061 45 H 4.099122 4.604425 3.798660 2.526054 3.094566 46 H 4.288513 7.319734 6.177148 2.624155 3.062930 47 H 4.442090 8.545829 6.759369 3.894077 2.514815 48 H 3.111740 7.776603 5.647109 3.725569 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709144 2.464196 0.000000 39 H 6.294391 4.960129 4.302276 0.000000 40 H 4.753670 4.298181 4.959722 2.479203 0.000000 41 H 8.257330 8.866668 10.172194 7.450037 5.536433 42 H 11.070714 12.230990 13.937766 11.671737 9.566036 43 H 9.655816 11.097066 13.091914 11.581370 9.260958 44 H 5.955802 7.009128 8.973030 8.261349 6.070402 45 H 4.829093 5.474592 7.277560 6.600953 4.538252 46 H 5.804377 6.861053 8.438321 6.353479 4.009317 47 H 5.388485 6.968894 8.867561 7.527574 5.133080 48 H 6.710691 8.105472 9.918256 8.070923 5.680744 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528871 0.000000 44 H 4.484775 5.966492 4.506682 0.000000 45 H 4.552399 7.169196 6.066693 1.778073 0.000000 46 H 3.522734 6.479677 6.126823 4.755437 4.377614 47 H 4.896005 6.910715 6.020189 4.915417 4.848547 48 H 3.518284 5.183659 4.622084 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358993 0.0722499 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930873175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= 0.000038 -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 3.55D-15 for 1361. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2790 2671. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000061 -0.000002910 -0.000001255 2 9 -0.000000922 -0.000001356 -0.000000253 3 9 0.000001116 0.000002894 0.000000848 4 8 0.000000419 0.000000791 0.000000238 5 7 -0.000001746 0.000000923 0.000000661 6 7 -0.000002006 0.000001216 0.000001076 7 7 -0.000002993 0.000002133 0.000001510 8 7 0.000000524 -0.000001034 -0.000000485 9 7 0.000001240 0.000001238 0.000000115 10 6 -0.000002722 0.000002306 0.000001953 11 6 -0.000002641 0.000001287 0.000001333 12 6 -0.000001638 -0.000000461 0.000000302 13 6 -0.000000077 0.000000178 -0.000000091 14 6 0.000000514 -0.000001217 -0.000000648 15 6 0.000001943 -0.000000810 -0.000000844 16 6 0.000000492 -0.000001512 -0.000000765 17 6 0.000000200 -0.000002573 -0.000001130 18 6 0.000000492 -0.000001545 -0.000000752 19 6 0.000001244 0.000000736 0.000000106 20 6 0.000000686 -0.000000944 -0.000000587 21 6 0.000000198 -0.000001427 -0.000000735 22 6 0.000000440 -0.000000961 -0.000000481 23 6 0.000000869 0.000000243 -0.000000273 24 6 0.000001428 0.000000704 0.000000032 25 6 0.000001042 0.000000256 -0.000000260 26 6 -0.000000065 0.000000405 0.000000194 27 6 0.000000517 0.000001523 0.000000417 28 6 0.000000433 0.000001823 0.000000812 29 6 0.000000113 0.000001185 0.000000394 30 6 -0.000000436 0.000000099 0.000000136 31 6 -0.000000483 -0.000000318 0.000000199 32 1 -0.000002787 0.000002965 0.000001997 33 1 -0.000002531 0.000000752 0.000001105 34 1 0.000000502 0.000000564 0.000000096 35 1 0.000000101 -0.000001717 -0.000000776 36 1 0.000000043 -0.000003268 -0.000001361 37 1 -0.000000293 -0.000002280 -0.000000877 38 1 0.000000054 -0.000001317 -0.000000552 39 1 0.000001828 0.000001586 0.000000145 40 1 0.000001528 0.000000598 -0.000000193 41 1 0.000000859 0.000002052 0.000000568 42 1 0.000000108 0.000001512 0.000000586 43 1 -0.000000813 -0.000000461 0.000000020 44 1 -0.000001834 -0.000000863 0.000000097 45 1 -0.000001439 -0.000000547 0.000000193 46 1 0.000002238 -0.000000196 -0.000000728 47 1 0.000002253 -0.000001645 -0.000001312 48 1 0.000001945 -0.000000608 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000053 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= 5.91D-12 DEPred=-2.37D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.32640240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15053 0.84947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 -0.00000 -0.00000 -0.00000 3.27702 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55770 -0.00000 -0.00000 -0.00000 -0.00000 2.55770 R4 2.53960 0.00000 0.00000 0.00000 0.00000 2.53960 R5 2.65595 0.00000 0.00000 0.00000 0.00000 2.65595 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49571 -0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 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 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94791 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 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 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 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 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0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 0.00000 -3.11092 D102 0.02602 -0.00000 0.00000 -0.00000 0.00000 0.02602 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D105 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D106 3.10938 0.00000 0.00000 0.00000 0.00000 3.10938 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 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D112 -3.13603 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 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 0.000016 0.000004 NO Predicted change in Energy=-1.973524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947475 6.664923 2 9 0 -2.011505 10.803140 2.889734 3 9 0 2.350433 9.529458 -0.057389 4 8 0 1.107023 8.410680 4.442219 5 7 0 1.134172 11.170700 5.057502 6 7 0 2.182720 10.901427 5.860910 7 7 0 2.701745 12.555605 4.412701 8 7 0 -0.483065 7.355953 6.490671 9 7 0 3.712689 4.224984 12.039363 10 6 0 3.095490 11.756035 5.439310 11 6 0 1.462218 12.152984 4.199059 12 6 0 -0.086748 10.392948 5.137921 13 6 0 -0.044994 9.172813 4.182698 14 6 0 -1.330246 8.307959 4.366117 15 6 0 -1.303579 7.079377 3.446963 16 6 0 -1.463251 7.860841 5.798748 17 6 0 -2.194705 7.255944 8.035823 18 6 0 -0.876002 7.013150 7.769671 19 6 0 2.938082 4.698281 11.320497 20 6 0 0.107474 6.424448 8.696820 21 6 0 -0.143001 6.372004 10.074297 22 6 0 0.779594 5.803807 10.938402 23 6 0 1.975769 5.285763 10.427670 24 6 0 2.242414 5.340255 9.055335 25 6 0 1.310184 5.907541 8.199282 26 6 0 0.061079 9.664469 2.744107 27 6 0 1.175292 9.353171 1.965816 28 6 0 1.265839 9.842489 0.671814 29 6 0 0.286640 10.641010 0.103423 30 6 0 -0.829849 10.957612 0.870881 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075914 11.808809 5.890948 33 1 0 0.774566 12.537126 3.457949 34 1 0 0.973775 7.975263 5.303789 35 1 0 -2.195501 8.928249 4.118768 36 1 0 -2.751221 7.051437 8.938377 37 1 0 -1.057102 6.792546 10.479344 38 1 0 0.584383 5.766338 12.004035 39 1 0 3.171413 4.937511 8.667884 40 1 0 1.505832 5.947239 7.134020 41 1 0 1.965607 8.736364 2.373618 42 1 0 0.400005 11.002636 -0.911415 43 1 0 -1.629125 11.578424 0.483679 44 1 0 -0.935016 11.038173 4.903695 45 1 0 -0.171302 10.052922 6.171593 46 1 0 -0.415650 6.478943 3.655554 47 1 0 -2.191445 6.465194 3.611195 48 1 0 -1.283121 7.386011 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828284 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455297 3.837916 5.507729 2.827901 0.000000 6 N 5.987594 5.140921 6.077557 3.061638 1.348119 7 N 7.641815 5.254073 5.409500 4.441217 2.188838 8 N 2.555509 5.214018 7.458547 2.799462 4.384259 9 N 9.343829 12.639393 13.278727 9.056829 10.180280 10 C 7.260389 5.787033 5.977162 4.017411 2.082106 11 C 6.584060 3.950084 5.078304 3.766979 1.345147 12 C 4.072496 2.987858 5.803164 2.416294 1.449831 13 C 4.022186 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882760 2.440620 3.840137 15 C 3.723268 3.831198 5.624517 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252871 9.556528 5.014860 5.939455 18 C 2.539534 6.282291 8.832019 4.117939 5.355547 19 C 8.188716 11.525862 12.375051 8.027789 9.185391 20 C 3.984517 7.575306 9.555529 4.800609 6.068414 21 C 4.696665 8.645474 10.901275 6.118747 7.058817 22 C 6.071687 9.877481 11.715606 7.007382 7.969583 23 C 6.755367 10.156786 11.317500 6.807750 8.011210 24 C 6.293536 9.271115 10.030096 5.656630 7.155764 25 C 4.977568 7.949329 9.075959 4.519127 6.132097 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650569 3.586590 28 C 7.575750 4.072224 1.343901 4.036242 4.584293 29 C 7.801855 3.615423 2.349607 4.946973 5.053887 30 C 6.868946 2.344342 3.607701 4.795079 4.629317 31 C 5.549085 1.353477 4.062833 3.679102 3.618572 32 H 8.065733 6.861146 6.599655 4.739241 3.123406 33 H 6.731969 3.330431 4.887436 4.255217 2.134246 34 H 4.165585 4.768276 5.749169 0.974498 3.208926 35 H 2.834425 2.249354 6.202198 3.358447 4.122684 36 H 2.452826 7.156015 10.634438 6.078572 6.864823 37 H 4.417730 8.637009 11.407222 6.614278 7.305223 38 H 6.771101 10.732124 12.757663 8.027874 8.818374 39 H 7.120636 9.729094 9.893956 5.846440 7.485844 40 H 4.918533 7.346115 8.078491 3.670611 5.633348 41 H 6.582505 4.511691 2.585901 2.263259 3.717595 42 H 8.834313 4.505986 2.589167 5.989950 6.016246 43 H 7.291840 2.556634 4.508647 5.761175 5.359281 44 H 4.094788 2.295672 6.138628 3.359553 2.079124 45 H 3.531314 3.836637 6.740429 2.705884 2.048142 46 H 4.207395 4.672464 5.544619 2.582438 5.136146 47 H 3.481062 4.401211 6.593700 3.918598 5.940818 48 H 4.619233 3.528220 4.881587 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480334 6.441844 0.000000 9 N 9.224368 11.339630 7.628584 0.000000 10 C 1.319565 1.359512 5.768201 10.032864 0.000000 11 C 2.201651 1.320671 5.661018 11.374892 2.088868 12 C 2.435517 3.602599 3.348184 10.005468 3.474979 13 C 3.281342 4.363571 2.969785 10.016405 4.256143 14 C 4.615345 5.856758 2.477450 10.048909 5.712102 15 C 5.708720 6.853053 3.164474 10.350838 6.722529 16 C 4.747855 6.427217 1.301705 8.885668 6.006984 17 C 6.097674 8.073948 2.308074 7.753216 7.414773 18 C 5.302626 7.401914 1.381215 6.860045 6.610468 19 C 8.297992 10.464752 6.488041 1.157927 9.188309 20 C 5.691429 7.916754 2.466481 5.385890 6.925708 21 C 6.608879 8.853427 3.731779 4.830892 7.807607 22 C 7.330444 9.584686 4.877066 3.508253 8.428072 23 C 7.241119 9.463482 5.082471 2.596093 8.246329 24 C 6.413621 8.592223 4.250738 3.508555 7.413879 25 C 5.582849 7.776336 2.869319 4.832105 6.708923 26 C 3.968108 4.256288 4.434194 11.372072 4.565788 27 C 4.310889 4.309627 5.216641 11.585034 4.639621 28 C 5.374825 4.839118 6.565107 12.913737 5.453284 29 C 6.067256 5.297950 7.223641 13.977477 6.132260 30 C 5.829161 5.250735 6.683880 13.809341 6.075879 31 C 4.846879 4.747704 5.348167 12.568949 5.340554 32 H 2.099626 2.152036 6.400928 9.769817 1.080737 33 H 3.229959 2.150793 6.133808 12.303046 3.150014 34 H 3.214711 4.975887 1.978539 8.181332 4.337543 35 H 5.108552 6.101403 3.321216 10.943639 6.142865 36 H 6.974022 8.972872 3.350899 7.706301 8.280141 37 H 6.979203 9.173109 4.068963 5.637104 8.202572 38 H 8.164667 10.402197 5.836394 3.487595 9.234595 39 H 6.665201 8.738565 4.893294 3.488200 7.544649 40 H 5.159744 7.246122 2.520730 5.647899 6.256290 41 H 4.110455 4.391624 4.985143 10.808860 4.448991 42 H 7.003764 6.004659 8.298734 14.987765 6.940098 43 H 6.625941 5.928619 7.431464 14.701764 6.849220 44 H 3.264236 3.971108 4.035034 10.905891 4.128824 45 H 2.521487 4.196608 2.733615 9.136792 3.756163 46 H 5.583322 6.871480 2.968431 9.613104 6.584648 47 H 6.623798 7.853586 3.464592 10.531446 7.699785 48 H 6.029632 6.830789 4.169470 11.308883 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216291 4.762574 4.810636 3.914175 4.677918 18 C 6.680902 4.355693 4.268617 3.669747 4.344308 19 C 10.414684 8.933256 8.936909 8.922544 9.254936 20 C 7.408192 5.334086 5.287159 4.936561 5.475491 21 C 8.397314 6.367021 6.524191 6.143353 6.765270 22 C 9.284222 7.446901 7.594056 7.342828 7.879616 23 C 9.285368 7.636672 7.628389 7.536964 7.918425 24 C 8.402702 6.804471 6.607823 6.599994 6.859479 25 C 7.418252 5.607337 5.350837 5.237083 5.548829 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592862 3.568772 2.536965 3.623760 3.675423 28 C 4.221186 4.698788 3.806975 4.768891 4.683818 29 C 4.521314 5.054416 4.348111 5.121329 5.137440 30 C 4.214173 4.367914 3.843129 4.414492 4.679885 31 C 3.558519 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618733 7.568325 33 H 1.081515 2.856864 3.537732 4.810495 5.840021 34 H 4.348835 2.645264 1.931026 2.509667 3.071930 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138795 5.719141 5.868593 4.950109 5.679091 37 H 8.632685 6.514236 6.807186 6.304175 7.042542 38 H 10.123117 8.306591 8.554151 8.274263 8.860697 39 H 8.657644 7.268977 6.957007 7.080257 7.202163 40 H 6.864924 5.126894 4.638932 4.612767 4.771679 41 H 3.906268 3.820707 2.739666 3.875078 3.819064 42 H 5.344955 6.099436 5.431047 6.173119 6.106523 43 H 4.867295 5.044427 4.688195 5.085135 5.397078 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001378 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758811 10.319623 6.777512 27 C 4.886750 7.252601 6.585457 10.596484 7.417821 28 C 6.136800 8.537810 7.935504 11.943773 8.799178 29 C 6.574814 8.974336 8.560635 12.967996 9.573817 30 C 5.854490 8.179338 7.946963 12.750333 9.092495 31 C 4.506586 6.813972 6.585663 11.490561 7.752112 32 H 6.802742 8.040505 7.144887 9.018551 7.253466 33 H 5.688129 7.593707 7.199281 11.311408 8.078095 34 H 2.489412 4.245079 3.229228 7.127263 3.829904 35 H 2.120821 4.259099 4.328716 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734899 2.724663 4.588571 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776279 4.027397 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863998 6.984303 42 H 7.639953 10.041080 9.638747 13.993084 10.647233 43 H 6.488288 8.720010 8.631025 13.624696 9.850630 44 H 3.342991 5.069743 4.941469 9.816846 6.063088 45 H 2.571647 3.923340 3.505805 8.053053 4.429482 46 H 2.756881 4.791192 4.174118 8.553924 5.068628 47 H 2.695085 4.494733 4.395858 9.426949 5.581243 48 H 3.437676 5.711745 5.399179 10.229335 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086663 9.048549 7.955416 6.740453 27 C 8.739149 9.657218 9.422715 8.216052 7.123670 28 C 10.121057 11.043107 10.790945 9.565941 8.494031 29 C 10.854830 11.875955 11.752528 10.585829 9.433786 30 C 10.305456 11.423966 11.461832 10.391284 9.153602 31 C 8.942494 10.082152 10.175682 9.154088 7.887111 32 H 8.053478 8.508969 8.218430 7.430831 6.913945 33 H 9.089925 10.064532 10.129273 9.234731 8.168142 34 H 5.155131 6.041671 5.872952 4.756764 3.573867 35 H 6.798196 8.069742 8.394608 7.545759 6.169693 36 H 2.924851 4.245390 5.261181 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326877 9.130281 8.762107 7.500368 6.509238 42 H 11.934131 12.945659 12.796114 11.610044 10.478227 43 H 11.013415 12.183979 12.307550 11.286135 10.016436 44 H 7.009676 8.170445 8.489829 7.732945 6.498093 45 H 5.364798 6.456133 6.741655 6.029197 4.846701 46 H 6.425421 7.411093 7.280393 6.125320 4.893922 47 H 6.780597 7.934259 8.075956 7.110784 5.798528 48 H 7.825694 8.926541 8.915958 7.805389 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245182 7.015540 7.070510 33 H 3.044798 3.539013 3.907041 3.884092 3.429567 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287383 8.326589 9.605353 10.008499 9.167026 37 H 8.326593 9.166272 10.530235 11.147917 10.474826 38 H 10.060593 10.676159 12.062281 12.863733 12.365132 39 H 8.192035 8.270445 9.572207 10.686524 10.632261 40 H 5.930973 6.198384 7.549217 8.540914 8.353811 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034988 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694252 4.800370 5.516670 5.290032 47 H 4.007626 4.731025 5.656757 5.990226 5.435539 48 H 2.667862 3.178203 3.938772 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966296 4.925181 0.000000 35 H 2.796647 7.125229 4.720379 3.515219 0.000000 36 H 7.805755 8.861669 8.518161 5.285762 5.201912 37 H 9.093301 8.518457 9.255009 5.684157 6.805447 38 H 11.009711 9.277503 10.904831 7.065711 8.938841 39 H 9.467725 7.466206 9.520633 5.037329 8.088523 40 H 7.143605 6.519859 7.581218 2.783112 5.628324 41 H 3.371841 5.124932 4.127971 3.185735 4.516324 42 H 3.388286 7.773955 4.646106 6.937072 6.028472 43 H 2.134547 7.863784 3.942476 6.556776 4.534101 44 H 2.799664 5.165072 2.694386 3.631112 2.580060 45 H 4.099122 4.604426 3.798658 2.526055 3.094570 46 H 4.288516 7.319741 6.177156 2.624148 3.062930 47 H 4.442090 8.545834 6.759369 3.894072 2.514814 48 H 3.111743 7.776603 5.647112 3.725562 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753678 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866678 10.172205 7.450036 5.536428 42 H 11.070709 12.231002 13.937778 11.671736 9.566030 43 H 9.655808 11.097078 13.091927 11.581368 9.260952 44 H 5.955781 7.009145 8.973051 8.261353 6.070395 45 H 4.829077 5.474615 7.277584 6.600957 4.538246 46 H 5.804383 6.861044 8.438306 6.353462 4.009305 47 H 5.388497 6.968885 8.867546 7.527560 5.133072 48 H 6.710697 8.105469 9.918247 8.070908 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966493 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778073 0.000000 46 H 3.522739 6.479683 6.126827 4.755436 4.377613 47 H 4.896008 6.910716 6.020189 4.915415 4.848547 48 H 3.518283 5.183662 4.622087 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927580002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-123097.chk" B after Tr= -0.000032 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3148 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1156. Error on total polarization charges = 0.01064 SCF Done: E(RM062X) = -1794.88275722 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 0.000000041 -0.000003017 -0.000001262 2 9 -0.000000987 -0.000001314 -0.000000251 3 9 0.000001020 0.000002888 0.000000912 4 8 0.000000435 0.000000843 0.000000221 5 7 -0.000002043 0.000000680 0.000000949 6 7 -0.000002104 0.000001442 0.000001158 7 7 -0.000002842 0.000002102 0.000001717 8 7 0.000000657 -0.000000792 -0.000000487 9 7 0.000001311 0.000001280 0.000000177 10 6 -0.000002642 0.000002279 0.000001606 11 6 -0.000002481 0.000001234 0.000001226 12 6 -0.000001403 -0.000000247 0.000000301 13 6 -0.000000090 -0.000000024 0.000000048 14 6 0.000000557 -0.000001096 -0.000000592 15 6 0.000001852 -0.000000871 -0.000000870 16 6 0.000000407 -0.000001544 -0.000000743 17 6 0.000000165 -0.000002696 -0.000001177 18 6 0.000000436 -0.000001510 -0.000000750 19 6 0.000001064 0.000000780 -0.000000079 20 6 0.000000614 -0.000000931 -0.000000558 21 6 0.000000207 -0.000001427 -0.000000654 22 6 0.000000451 -0.000000890 -0.000000479 23 6 0.000000975 0.000000208 -0.000000168 24 6 0.000001367 0.000000711 -0.000000035 25 6 0.000001200 0.000000127 -0.000000263 26 6 -0.000000043 0.000000397 0.000000195 27 6 0.000000529 0.000001455 0.000000444 28 6 0.000000530 0.000001866 0.000000580 29 6 0.000000070 0.000001187 0.000000492 30 6 -0.000000409 0.000000105 0.000000164 31 6 -0.000000495 -0.000000236 -0.000000022 32 1 -0.000002812 0.000002930 0.000002001 33 1 -0.000002622 0.000000824 0.000001030 34 1 0.000000488 0.000000560 0.000000092 35 1 0.000000116 -0.000001738 -0.000000764 36 1 0.000000021 -0.000003322 -0.000001380 37 1 -0.000000276 -0.000002258 -0.000000862 38 1 0.000000058 -0.000001258 -0.000000552 39 1 0.000001817 0.000001562 0.000000131 40 1 0.000001515 0.000000543 -0.000000204 41 1 0.000000861 0.000002014 0.000000599 42 1 0.000000127 0.000001510 0.000000597 43 1 -0.000000798 -0.000000453 0.000000048 44 1 -0.000001862 -0.000000894 0.000000137 45 1 -0.000001482 -0.000000577 0.000000169 46 1 0.000002265 -0.000000197 -0.000000720 47 1 0.000002286 -0.000001631 -0.000001317 48 1 0.000001949 -0.000000606 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 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 0.000000216 RMS 0.000000043 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= 2.46D-11 DEPred=-1.97D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00240 0.00439 0.00621 0.00736 Eigenvalues --- 0.00806 0.01077 0.01189 0.01592 0.01639 Eigenvalues --- 0.01781 0.01842 0.01978 0.02098 0.02124 Eigenvalues --- 0.02146 0.02154 0.02178 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02234 0.02244 0.02254 Eigenvalues --- 0.02271 0.02277 0.02299 0.02417 0.02486 Eigenvalues --- 0.02505 0.03015 0.03660 0.03884 0.04511 Eigenvalues --- 0.04851 0.05041 0.05274 0.05469 0.05580 Eigenvalues --- 0.05674 0.05941 0.06564 0.07203 0.07310 Eigenvalues --- 0.07820 0.08422 0.08880 0.09469 0.12895 Eigenvalues --- 0.14395 0.14905 0.15604 0.15943 0.15980 Eigenvalues --- 0.15991 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16049 0.16241 0.17486 0.17859 Eigenvalues --- 0.19306 0.20347 0.21843 0.22002 0.22187 Eigenvalues --- 0.22916 0.22981 0.23244 0.23838 0.23940 Eigenvalues --- 0.24434 0.24561 0.24712 0.24875 0.25041 Eigenvalues --- 0.25078 0.25423 0.25655 0.25892 0.27730 Eigenvalues --- 0.27881 0.29440 0.30446 0.31023 0.31287 Eigenvalues --- 0.33478 0.34059 0.34341 0.34576 0.34612 Eigenvalues --- 0.34690 0.34860 0.35013 0.35388 0.35485 Eigenvalues --- 0.35508 0.35524 0.35553 0.35592 0.35643 Eigenvalues --- 0.35859 0.35981 0.36168 0.36735 0.37611 Eigenvalues --- 0.38987 0.40210 0.40603 0.42559 0.42743 Eigenvalues --- 0.43722 0.43865 0.45719 0.45877 0.46012 Eigenvalues --- 0.47006 0.47090 0.47320 0.47589 0.48087 Eigenvalues --- 0.48687 0.49983 0.50244 0.52534 0.52590 Eigenvalues --- 0.53621 0.53809 0.54918 0.56431 0.60126 Eigenvalues --- 0.64634 0.68042 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.94372463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47340 0.52660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 0.00000 0.00000 3.27702 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R4 2.53960 -0.00000 -0.00000 0.00000 -0.00000 2.53960 R5 2.65595 -0.00000 -0.00000 0.00000 -0.00000 2.65595 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54196 0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 2.73978 -0.00000 -0.00000 0.00000 -0.00000 2.73978 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49571 0.00000 0.00000 -0.00000 -0.00000 2.49571 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 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 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 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 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 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 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64646 -0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -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 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 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 2.61816 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 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86865 -0.00000 -0.00000 -0.00000 -0.00000 1.86864 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25558 0.00000 0.00000 -0.00000 0.00000 2.25558 A6 1.79081 0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78717 -0.00000 0.00000 -0.00000 0.00000 1.78717 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00625 0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21345 0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90236 0.00000 0.00000 -0.00000 0.00000 1.90236 A17 1.85969 0.00000 0.00000 -0.00000 -0.00000 1.85969 A18 1.93273 0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.91822 0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91252 0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A25 1.90671 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93811 -0.00000 -0.00000 -0.00000 -0.00000 1.93811 A28 1.92736 -0.00000 0.00000 -0.00000 0.00000 1.92736 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 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88990 0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91763 0.00000 -0.00000 0.00000 -0.00000 1.91763 A34 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89909 0.00000 -0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13704 0.00000 -0.00000 -0.00000 -0.00000 2.13704 A41 2.15803 -0.00000 0.00000 0.00000 0.00000 2.15803 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A44 2.24749 -0.00000 -0.00000 -0.00000 -0.00000 2.24749 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 2.11064 0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 -0.00000 0.00000 -0.00000 2.08636 A55 2.10275 -0.00000 0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09132 -0.00000 -0.00000 0.00000 -0.00000 2.09132 A59 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A60 2.08662 0.00000 -0.00000 -0.00000 -0.00000 2.08662 A61 2.09370 0.00000 -0.00000 0.00000 0.00000 2.09370 A62 2.10286 -0.00000 0.00000 -0.00000 0.00000 2.10286 A63 2.10473 -0.00000 -0.00000 0.00000 -0.00000 2.10473 A64 2.08369 -0.00000 0.00000 -0.00000 0.00000 2.08369 A65 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A66 2.10657 0.00000 -0.00000 0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 0.00000 2.12954 A68 2.04666 -0.00000 -0.00000 0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 0.00000 2.08792 A70 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 -0.00000 0.00000 2.10034 A72 2.06797 -0.00000 0.00000 0.00000 0.00000 2.06797 A73 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0.00000 -0.00000 -3.12551 D43 -1.00245 0.00000 -0.00000 0.00000 -0.00000 -1.00245 D44 1.06232 0.00000 -0.00000 0.00000 -0.00000 1.06232 D45 1.05327 0.00000 -0.00000 0.00000 -0.00000 1.05327 D46 -3.10685 0.00000 -0.00000 0.00000 -0.00000 -3.10685 D47 -1.04208 0.00000 -0.00000 0.00000 -0.00000 -1.04208 D48 -0.02086 0.00000 0.00000 -0.00000 0.00000 -0.02086 D49 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D50 2.04811 -0.00000 0.00000 -0.00000 0.00000 2.04811 D51 -1.06187 0.00000 0.00000 0.00000 0.00000 -1.06186 D52 -2.12299 0.00000 0.00000 0.00000 0.00000 -2.12299 D53 1.05022 0.00000 0.00000 0.00000 0.00000 1.05022 D54 1.01285 -0.00000 -0.00000 0.00000 -0.00000 1.01285 D55 3.10672 -0.00000 -0.00000 0.00000 -0.00000 3.10672 D56 -1.08298 -0.00000 -0.00000 0.00000 -0.00000 -1.08298 D57 -1.11988 0.00000 -0.00000 0.00000 -0.00000 -1.11988 D58 0.97399 0.00000 -0.00000 0.00000 -0.00000 0.97399 D59 3.06748 0.00000 -0.00000 0.00000 -0.00000 3.06747 D60 3.09460 0.00000 -0.00000 0.00000 -0.00000 3.09460 D61 -1.09471 0.00000 -0.00000 0.00000 -0.00000 -1.09471 D62 0.99877 0.00000 -0.00000 0.00000 -0.00000 0.99877 D63 2.35109 0.00000 0.00001 -0.00000 0.00001 2.35110 D64 -0.81287 0.00000 0.00001 -0.00000 0.00001 -0.81286 D65 -1.79295 0.00000 0.00001 -0.00000 0.00001 -1.79294 D66 1.32628 0.00000 0.00001 -0.00000 0.00001 1.32628 D67 0.28808 0.00000 0.00001 -0.00000 0.00001 0.28809 D68 -2.87588 0.00000 0.00001 -0.00000 0.00001 -2.87587 D69 -0.01256 -0.00000 -0.00000 0.00000 -0.00000 -0.01256 D70 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D71 3.10501 -0.00000 -0.00000 0.00000 -0.00000 3.10501 D72 -0.02258 -0.00000 -0.00000 -0.00000 -0.00000 -0.02259 D73 2.86155 -0.00000 -0.00001 -0.00000 -0.00001 2.86154 D74 -0.28120 -0.00000 -0.00001 -0.00000 -0.00001 -0.28122 D75 -0.29470 -0.00000 -0.00001 -0.00000 -0.00001 -0.29472 D76 2.84573 -0.00000 -0.00001 -0.00000 -0.00001 2.84571 D77 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D78 -0.03082 0.00000 -0.00000 0.00000 -0.00000 -0.03082 D79 -0.01134 0.00000 -0.00000 0.00000 -0.00000 -0.01134 D80 3.11193 -0.00000 -0.00000 -0.00000 -0.00000 3.11193 D81 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D82 0.00122 -0.00000 -0.00000 -0.00000 -0.00000 0.00122 D83 0.00793 -0.00000 0.00000 -0.00000 0.00000 0.00793 D84 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D85 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D86 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D87 -3.11652 0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 -0.00000 0.00000 0.01585 D89 3.13871 -0.00000 -0.00000 -0.00000 -0.00000 3.13871 D90 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00629 -0.00000 0.00000 -0.00000 0.00000 0.00629 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D97 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11092 D102 0.02602 0.00000 -0.00000 0.00000 0.00000 0.02602 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13746 0.00000 0.00000 -0.00000 0.00000 3.13746 D105 -0.01956 -0.00000 -0.00000 -0.00000 -0.00000 -0.01956 D106 3.10938 -0.00000 -0.00000 -0.00000 -0.00000 3.10938 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 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D112 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 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 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.263294D-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) 1.717 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3535 -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) 1.4498 -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) 1.401 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4004 -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) 89.5218 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.0654 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6636 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9825 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.235 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.606 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3971 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9786 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9498 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7102 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3388 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.3819 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7944 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8216 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4309 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9975 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5524 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7373 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9057 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1035 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.5796 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6696 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9894 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.9826 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2465 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3158 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0456 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4298 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1189 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4799 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4243 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2835 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8723 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2471 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5082 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8526 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.8099 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5079 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8992 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4436 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6462 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.351 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8631 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7719 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2448 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4512 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2993 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9308 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7935 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2757 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6202 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2185 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1531 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5397 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4786 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9795 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7608 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.8237 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.4151 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.5543 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9603 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4851 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.592 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3867 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0197 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6975 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0137 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2653 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6292 -DE/DX = 0.0 ! ! A70 A(26,27,41) 120.0296 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3407 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4859 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8185 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6954 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1648 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.183 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6522 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1093 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6802 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2105 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0906 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7696 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.136 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9966 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.021 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0162 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8169 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4112 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3387 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.8714 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.5847 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.8019 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.356 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7413 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4271 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.928 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.4255 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.0737 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.0702 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.4209 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.8132 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.5337 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.9753 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.583 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1824 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4295 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0621 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6668 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2896 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7655 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3839 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.201 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7209 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9783 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.3179 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.1868 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5972 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.821 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.3102 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.9058 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.5629 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.3059 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.5219 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.8607 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.782 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.9154 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.0788 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.4362 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.8664 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.348 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.0094 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.7068 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.1953 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.3839 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.3482 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8404 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.6384 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.173 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.032 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.0021 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.0503 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1644 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.8057 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7534 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.3078 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7221 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2255 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.708 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5735 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7279 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 75.9905 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5062 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.7754 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7199 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9176 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9037 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.294 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.954 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.1126 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.8861 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.0473 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2837 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.766 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.65 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3002 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4803 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0697 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4542 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9958 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3978 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8696 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5635 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9083 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8347 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.054 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3603 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4205 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9728 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1741 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2466 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9547 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.011 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5581 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7866 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2395 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.2424 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4911 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0296 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7632 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1205 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1545 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3683 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0932 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9261 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0517 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1934 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.681 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9453 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0198 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0713 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8938 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0089 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9385 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9557 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0261 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3585 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0744 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5729 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947475 6.664923 2 9 0 -2.011505 10.803140 2.889734 3 9 0 2.350433 9.529458 -0.057389 4 8 0 1.107023 8.410680 4.442219 5 7 0 1.134172 11.170700 5.057502 6 7 0 2.182720 10.901427 5.860910 7 7 0 2.701745 12.555605 4.412701 8 7 0 -0.483065 7.355953 6.490671 9 7 0 3.712689 4.224984 12.039363 10 6 0 3.095490 11.756035 5.439310 11 6 0 1.462218 12.152984 4.199059 12 6 0 -0.086748 10.392948 5.137921 13 6 0 -0.044994 9.172813 4.182698 14 6 0 -1.330246 8.307959 4.366117 15 6 0 -1.303579 7.079377 3.446963 16 6 0 -1.463251 7.860841 5.798748 17 6 0 -2.194705 7.255944 8.035823 18 6 0 -0.876002 7.013150 7.769671 19 6 0 2.938082 4.698281 11.320497 20 6 0 0.107474 6.424448 8.696820 21 6 0 -0.143001 6.372004 10.074297 22 6 0 0.779594 5.803807 10.938402 23 6 0 1.975769 5.285763 10.427670 24 6 0 2.242414 5.340255 9.055335 25 6 0 1.310184 5.907541 8.199282 26 6 0 0.061079 9.664469 2.744107 27 6 0 1.175292 9.353171 1.965816 28 6 0 1.265839 9.842489 0.671814 29 6 0 0.286640 10.641010 0.103423 30 6 0 -0.829849 10.957612 0.870881 31 6 0 -0.920229 10.467502 2.162849 32 1 0 4.075914 11.808809 5.890948 33 1 0 0.774566 12.537126 3.457949 34 1 0 0.973775 7.975263 5.303789 35 1 0 -2.195501 8.928249 4.118768 36 1 0 -2.751221 7.051437 8.938377 37 1 0 -1.057102 6.792546 10.479344 38 1 0 0.584383 5.766338 12.004035 39 1 0 3.171413 4.937511 8.667884 40 1 0 1.505832 5.947239 7.134020 41 1 0 1.965607 8.736364 2.373618 42 1 0 0.400005 11.002636 -0.911415 43 1 0 -1.629125 11.578424 0.483679 44 1 0 -0.935016 11.038173 4.903695 45 1 0 -0.171302 10.052922 6.171593 46 1 0 -0.415650 6.478943 3.655554 47 1 0 -2.191445 6.465194 3.611195 48 1 0 -1.283121 7.386011 2.398791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828284 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660529 4.226026 4.800438 0.000000 5 N 5.455297 3.837916 5.507729 2.827901 0.000000 6 N 5.987594 5.140921 6.077557 3.061638 1.348119 7 N 7.641815 5.254073 5.409500 4.441217 2.188838 8 N 2.555509 5.214018 7.458547 2.799462 4.384259 9 N 9.343829 12.639393 13.278727 9.056829 10.180280 10 C 7.260389 5.787033 5.977162 4.017411 2.082106 11 C 6.584060 3.950084 5.078304 3.766979 1.345147 12 C 4.072496 2.987858 5.803164 2.416294 1.449831 13 C 4.022186 2.863022 4.882992 1.405468 2.479368 14 C 2.842627 2.978213 5.882760 2.440620 3.840137 15 C 3.723268 3.831198 5.624517 2.928124 5.027464 16 C 1.734123 4.173735 7.184902 2.957838 4.272144 17 C 1.716959 6.252871 9.556528 5.014860 5.939455 18 C 2.539534 6.282291 8.832019 4.117939 5.355547 19 C 8.188716 11.525862 12.375051 8.027789 9.185391 20 C 3.984517 7.575306 9.555529 4.800609 6.068414 21 C 4.696665 8.645474 10.901275 6.118747 7.058817 22 C 6.071687 9.877481 11.715606 7.007382 7.969583 23 C 6.755367 10.156786 11.317500 6.807750 8.011210 24 C 6.293536 9.271115 10.030096 5.656630 7.155764 25 C 4.977568 7.949329 9.075959 4.519127 6.132097 26 C 5.240826 2.369259 3.620463 2.355752 2.961765 27 C 6.417438 3.621010 2.346358 2.650569 3.586590 28 C 7.575750 4.072224 1.343901 4.036242 4.584293 29 C 7.801855 3.615423 2.349607 4.946973 5.053887 30 C 6.868946 2.344342 3.607701 4.795079 4.629317 31 C 5.549085 1.353477 4.062833 3.679102 3.618572 32 H 8.065733 6.861146 6.599655 4.739241 3.123406 33 H 6.731969 3.330431 4.887436 4.255217 2.134246 34 H 4.165585 4.768276 5.749169 0.974498 3.208926 35 H 2.834425 2.249354 6.202198 3.358447 4.122684 36 H 2.452826 7.156015 10.634438 6.078572 6.864823 37 H 4.417730 8.637009 11.407222 6.614278 7.305223 38 H 6.771101 10.732124 12.757663 8.027874 8.818374 39 H 7.120636 9.729094 9.893956 5.846440 7.485844 40 H 4.918533 7.346115 8.078491 3.670611 5.633348 41 H 6.582505 4.511691 2.585901 2.263259 3.717595 42 H 8.834313 4.505986 2.589167 5.989950 6.016246 43 H 7.291840 2.556634 4.508647 5.761175 5.359281 44 H 4.094788 2.295672 6.138628 3.359553 2.079124 45 H 3.531314 3.836637 6.740429 2.705884 2.048142 46 H 4.207395 4.672464 5.544619 2.582438 5.136146 47 H 3.481062 4.401211 6.593700 3.918598 5.940818 48 H 4.619233 3.528220 4.881587 3.307315 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258982 0.000000 8 N 4.480334 6.441844 0.000000 9 N 9.224368 11.339630 7.628584 0.000000 10 C 1.319565 1.359512 5.768201 10.032864 0.000000 11 C 2.201651 1.320671 5.661018 11.374892 2.088868 12 C 2.435517 3.602599 3.348184 10.005468 3.474979 13 C 3.281342 4.363571 2.969785 10.016405 4.256143 14 C 4.615345 5.856758 2.477450 10.048909 5.712102 15 C 5.708720 6.853053 3.164474 10.350838 6.722529 16 C 4.747855 6.427217 1.301705 8.885668 6.006984 17 C 6.097674 8.073948 2.308074 7.753216 7.414773 18 C 5.302626 7.401914 1.381215 6.860045 6.610468 19 C 8.297992 10.464752 6.488041 1.157927 9.188309 20 C 5.691429 7.916754 2.466481 5.385890 6.925708 21 C 6.608879 8.853427 3.731779 4.830892 7.807607 22 C 7.330444 9.584686 4.877066 3.508253 8.428072 23 C 7.241119 9.463482 5.082471 2.596093 8.246329 24 C 6.413621 8.592223 4.250738 3.508555 7.413879 25 C 5.582849 7.776336 2.869319 4.832105 6.708923 26 C 3.968108 4.256288 4.434194 11.372072 4.565788 27 C 4.310889 4.309627 5.216641 11.585034 4.639621 28 C 5.374825 4.839118 6.565107 12.913737 5.453284 29 C 6.067256 5.297950 7.223641 13.977477 6.132260 30 C 5.829161 5.250735 6.683880 13.809341 6.075879 31 C 4.846879 4.747704 5.348167 12.568949 5.340554 32 H 2.099626 2.152036 6.400928 9.769817 1.080737 33 H 3.229959 2.150793 6.133808 12.303046 3.150014 34 H 3.214711 4.975887 1.978539 8.181332 4.337543 35 H 5.108552 6.101403 3.321216 10.943639 6.142865 36 H 6.974022 8.972872 3.350899 7.706301 8.280141 37 H 6.979203 9.173109 4.068963 5.637104 8.202572 38 H 8.164667 10.402197 5.836394 3.487595 9.234595 39 H 6.665201 8.738565 4.893294 3.488200 7.544649 40 H 5.159744 7.246122 2.520730 5.647899 6.256290 41 H 4.110455 4.391624 4.985143 10.808860 4.448991 42 H 7.003764 6.004659 8.298734 14.987765 6.940098 43 H 6.625941 5.928619 7.431464 14.701764 6.849220 44 H 3.264236 3.971108 4.035034 10.905891 4.128824 45 H 2.521487 4.196608 2.733615 9.136792 3.756163 46 H 5.583322 6.871480 2.968431 9.613104 6.584648 47 H 6.623798 7.853586 3.464592 10.531446 7.699785 48 H 6.029632 6.830789 4.169470 11.308883 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339667 1.550137 0.000000 14 C 4.754996 2.547380 1.559964 0.000000 15 C 5.827244 3.914048 2.551043 1.534591 0.000000 16 C 5.435059 2.956859 2.518797 1.506663 2.483359 17 C 7.216291 4.762574 4.810636 3.914175 4.677918 18 C 6.680902 4.355693 4.268617 3.669747 4.344308 19 C 10.414684 8.933256 8.936909 8.922544 9.254936 20 C 7.408192 5.334086 5.287159 4.936561 5.475491 21 C 8.397314 6.367021 6.524191 6.143353 6.765270 22 C 9.284222 7.446901 7.594056 7.342828 7.879616 23 C 9.285368 7.636672 7.628389 7.536964 7.918425 24 C 8.402702 6.804471 6.607823 6.599994 6.859479 25 C 7.418252 5.607337 5.350837 5.237083 5.548829 26 C 3.205118 2.506567 1.523982 2.531170 3.006493 27 C 3.592862 3.568772 2.536965 3.623760 3.675423 28 C 4.221186 4.698788 3.806975 4.768891 4.683818 29 C 4.521314 5.054416 4.348111 5.121329 5.137440 30 C 4.214173 4.367914 3.843129 4.414492 4.679885 31 C 3.558519 3.090518 2.553830 3.112255 3.643528 32 H 3.132467 4.460881 5.181551 6.618733 7.568325 33 H 1.081515 2.856864 3.537732 4.810495 5.840021 34 H 4.348835 2.645264 1.931026 2.509667 3.071930 35 H 4.876912 2.762400 2.165313 1.092981 2.159902 36 H 8.138795 5.719141 5.868593 4.950109 5.679091 37 H 8.632685 6.514236 6.807186 6.304175 7.042542 38 H 10.123117 8.306591 8.554151 8.274263 8.860697 39 H 8.657644 7.268977 6.957007 7.080257 7.202163 40 H 6.864924 5.126894 4.638932 4.612767 4.771679 41 H 3.906268 3.820707 2.739666 3.875078 3.819064 42 H 5.344955 6.099436 5.431047 6.173119 6.106523 43 H 4.867295 5.044427 4.688195 5.085135 5.397078 44 H 2.736064 1.091209 2.188959 2.810563 4.234380 45 H 3.312030 1.091442 2.178589 2.765464 4.188990 46 H 6.001378 4.198217 2.769874 2.164876 1.091994 47 H 6.785705 4.710402 3.502152 2.169644 1.092016 48 H 5.788081 4.239789 2.812107 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430109 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737134 6.608799 5.702124 0.000000 20 C 3.595723 2.535415 1.474245 4.227963 0.000000 21 C 4.715933 3.024271 2.501931 3.721214 1.401046 22 C 5.973089 4.402286 3.774171 2.455047 2.421081 23 C 6.315442 5.195709 4.263968 1.438166 2.789798 24 C 5.539916 4.939362 3.765106 2.455004 2.421152 25 C 4.155707 3.758877 2.487237 3.722142 1.400446 26 C 3.861021 6.236330 5.758811 10.319623 6.777512 27 C 4.886750 7.252601 6.585457 10.596484 7.417821 28 C 6.136800 8.537810 7.935504 11.943773 8.799178 29 C 6.574814 8.974336 8.560635 12.967996 9.573817 30 C 5.854490 8.179338 7.946963 12.750333 9.092495 31 C 4.506586 6.813972 6.585663 11.490561 7.752112 32 H 6.802742 8.040505 7.144887 9.018551 7.253466 33 H 5.688129 7.593707 7.199281 11.311408 8.078095 34 H 2.489412 4.245079 3.229228 7.127263 3.829904 35 H 2.120821 4.259099 4.328716 9.803632 5.703619 36 H 3.488735 1.079879 2.209929 6.601515 2.936597 37 H 4.818111 2.734899 2.724663 4.588571 2.160816 38 H 6.861876 5.068428 4.649419 2.673550 3.405616 39 H 6.185298 5.879613 4.636446 2.673580 3.405810 40 H 3.776279 4.027397 2.685768 4.597589 2.150692 41 H 4.924949 7.180557 6.337318 9.863998 6.984303 42 H 7.639953 10.041080 9.638747 13.993084 10.647233 43 H 6.488288 8.720010 8.631025 13.624696 9.850630 44 H 3.342991 5.069743 4.941469 9.816846 6.063088 45 H 2.571647 3.923340 3.505805 8.053053 4.429482 46 H 2.756881 4.791192 4.174118 8.553924 5.068628 47 H 2.695085 4.494733 4.395858 9.426949 5.581243 48 H 3.437676 5.711745 5.399179 10.229335 6.521007 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407068 1.400018 0.000000 24 C 2.791593 2.429128 1.399062 0.000000 25 C 2.417261 2.791964 2.407348 1.386972 0.000000 26 C 8.038262 9.086663 9.048549 7.955416 6.740453 27 C 8.739149 9.657218 9.422715 8.216052 7.123670 28 C 10.121057 11.043107 10.790945 9.565941 8.494031 29 C 10.854830 11.875955 11.752528 10.585829 9.433786 30 C 10.305456 11.423966 11.461832 10.391284 9.153602 31 C 8.942494 10.082152 10.175682 9.154088 7.887111 32 H 8.053478 8.508969 8.218430 7.430831 6.913945 33 H 9.089925 10.064532 10.129273 9.234731 8.168142 34 H 5.155131 6.041671 5.872952 4.756764 3.573867 35 H 6.798196 8.069742 8.394608 7.545759 6.169693 36 H 2.924851 4.245390 5.261181 5.279982 4.283663 37 H 1.084666 2.135835 3.386941 3.876049 3.403815 38 H 2.149373 1.084013 2.156811 3.409611 3.875934 39 H 3.875707 3.409768 2.155851 1.084140 2.150515 40 H 3.397691 3.875734 3.392127 2.145328 1.083807 41 H 8.326877 9.130281 8.762107 7.500368 6.509238 42 H 11.934131 12.945659 12.796114 11.610044 10.478227 43 H 11.013415 12.183979 12.307550 11.286135 10.016436 44 H 7.009676 8.170445 8.489829 7.732945 6.498093 45 H 5.364798 6.456133 6.741655 6.029197 4.846701 46 H 6.425421 7.411093 7.280393 6.125320 4.893922 47 H 6.780597 7.934259 8.075956 7.110784 5.798528 48 H 7.825694 8.926541 8.915958 7.805389 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824486 2.432435 1.385473 0.000000 30 C 2.444371 2.791721 2.382234 1.391322 0.000000 31 C 1.394880 2.381546 2.718956 2.393298 1.384759 32 H 5.533507 5.463555 6.245182 7.015540 7.070510 33 H 3.044798 3.539013 3.907041 3.884092 3.429567 34 H 3.199750 3.616808 5.002702 5.884061 5.638984 35 H 2.742967 4.022189 4.969729 5.021710 4.065967 36 H 7.287383 8.326589 9.605353 10.008499 9.167026 37 H 8.326593 9.166272 10.530235 11.147917 10.474826 38 H 10.060593 10.676159 12.062281 12.863733 12.365132 39 H 8.192035 8.270445 9.572207 10.686524 10.632261 40 H 5.930973 6.198384 7.549217 8.540914 8.353811 41 H 2.150782 1.082290 2.146934 3.405935 3.873853 42 H 3.907481 3.405916 2.145280 1.083292 2.165906 43 H 3.410212 3.874691 3.380781 2.166447 1.083593 44 H 2.746468 3.990459 4.917544 4.969184 4.034988 45 H 3.457247 4.471189 5.688342 6.113775 5.417536 46 H 3.347474 3.694252 4.800370 5.516670 5.290032 47 H 4.007626 4.731025 5.656757 5.990226 5.435539 48 H 2.667862 3.178203 3.938772 4.281107 3.911048 31 32 33 34 35 31 C 0.000000 32 H 6.376462 0.000000 33 H 2.972029 4.165192 0.000000 34 H 4.434412 4.966296 4.925181 0.000000 35 H 2.796647 7.125229 4.720379 3.515219 0.000000 36 H 7.805755 8.861669 8.518161 5.285762 5.201912 37 H 9.093301 8.518457 9.255009 5.684157 6.805447 38 H 11.009711 9.277503 10.904831 7.065711 8.938841 39 H 9.467725 7.466206 9.520633 5.037329 8.088523 40 H 7.143605 6.519859 7.581218 2.783112 5.628324 41 H 3.371841 5.124932 4.127971 3.185735 4.516324 42 H 3.388286 7.773955 4.646106 6.937072 6.028472 43 H 2.134547 7.863784 3.942476 6.556776 4.534101 44 H 2.799664 5.165072 2.694386 3.631112 2.580060 45 H 4.099122 4.604426 3.798658 2.526055 3.094570 46 H 4.288516 7.319741 6.177156 2.624148 3.062930 47 H 4.442090 8.545834 6.759369 3.894072 2.514814 48 H 3.111743 7.776603 5.647112 3.725562 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709138 2.464195 0.000000 39 H 6.294397 4.960129 4.302276 0.000000 40 H 4.753678 4.298181 4.959721 2.479203 0.000000 41 H 8.257330 8.866678 10.172205 7.450036 5.536428 42 H 11.070709 12.231002 13.937778 11.671736 9.566030 43 H 9.655808 11.097078 13.091927 11.581368 9.260952 44 H 5.955781 7.009145 8.973051 8.261353 6.070395 45 H 4.829077 5.474615 7.277584 6.600957 4.538246 46 H 5.804383 6.861044 8.438306 6.353462 4.009305 47 H 5.388497 6.968885 8.867546 7.527560 5.133072 48 H 6.710697 8.105469 9.918247 8.070908 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287020 0.000000 43 H 4.956941 2.528870 0.000000 44 H 4.484777 5.966493 4.506683 0.000000 45 H 4.552397 7.169195 6.066693 1.778073 0.000000 46 H 3.522739 6.479683 6.126827 4.755436 4.377613 47 H 4.896008 6.910716 6.020189 4.915415 4.848547 48 H 3.518283 5.183662 4.622087 4.442297 4.752115 46 47 48 46 H 0.000000 47 H 1.776403 0.000000 48 H 1.776157 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358996 0.0722496 0.0650738 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97371 -25.28184 -25.26911 -19.64521 -14.85503 Alpha occ. eigenvalues -- -14.79091 -14.78603 -14.77495 -14.75678 -10.64734 Alpha occ. eigenvalues -- -10.64312 -10.63698 -10.63672 -10.61881 -10.60619 Alpha occ. eigenvalues -- -10.60235 -10.60209 -10.60181 -10.59670 -10.59520 Alpha occ. eigenvalues -- -10.58806 -10.58248 -10.58184 -10.58019 -10.57968 Alpha occ. eigenvalues -- -10.57342 -10.57272 -10.57085 -10.57006 -10.56821 Alpha occ. eigenvalues -- -10.54589 -8.31996 -6.23964 -6.23739 -6.23560 Alpha occ. eigenvalues -- -1.37802 -1.36872 -1.20335 -1.16304 -1.09724 Alpha occ. eigenvalues -- -1.02597 -1.01541 -0.98822 -0.98735 -0.95179 Alpha occ. eigenvalues -- -0.93023 -0.91153 -0.90156 -0.87710 -0.86624 Alpha occ. eigenvalues -- -0.85863 -0.83949 -0.82651 -0.76738 -0.74870 Alpha occ. eigenvalues -- -0.73264 -0.72482 -0.71494 -0.71255 -0.69361 Alpha occ. eigenvalues -- -0.68024 -0.67385 -0.64371 -0.64070 -0.62863 Alpha occ. eigenvalues -- -0.62081 -0.61804 -0.60271 -0.59680 -0.58128 Alpha occ. eigenvalues -- -0.57554 -0.56855 -0.56247 -0.55290 -0.54361 Alpha occ. eigenvalues -- -0.53650 -0.53313 -0.52963 -0.52288 -0.51643 Alpha occ. eigenvalues -- -0.50763 -0.50665 -0.50426 -0.49474 -0.49289 Alpha occ. eigenvalues -- -0.48580 -0.47840 -0.47396 -0.47046 -0.46428 Alpha occ. eigenvalues -- -0.45442 -0.45089 -0.44410 -0.43831 -0.43344 Alpha occ. eigenvalues -- -0.43004 -0.42457 -0.42194 -0.41275 -0.40911 Alpha occ. eigenvalues -- -0.40568 -0.40271 -0.37282 -0.35860 -0.35548 Alpha occ. eigenvalues -- -0.35405 -0.35054 -0.34457 -0.32771 -0.32270 Alpha occ. eigenvalues -- -0.31947 -0.29995 -0.28373 Alpha virt. eigenvalues -- -0.03498 -0.00012 0.00919 0.01724 0.03007 Alpha virt. eigenvalues -- 0.04792 0.05061 0.07443 0.07713 0.09793 Alpha virt. eigenvalues -- 0.11817 0.12672 0.13675 0.14280 0.14656 Alpha virt. eigenvalues -- 0.15583 0.16429 0.16940 0.17266 0.17930 Alpha virt. eigenvalues -- 0.18855 0.19135 0.19751 0.19927 0.20733 Alpha virt. eigenvalues -- 0.21004 0.21237 0.21893 0.22019 0.22383 Alpha virt. eigenvalues -- 0.22596 0.23296 0.23805 0.24382 0.25198 Alpha virt. eigenvalues -- 0.26196 0.26786 0.27159 0.27965 0.28511 Alpha virt. eigenvalues -- 0.28838 0.29879 0.30424 0.31053 0.32183 Alpha virt. eigenvalues -- 0.32666 0.33374 0.34117 0.34352 0.35821 Alpha virt. eigenvalues -- 0.36531 0.36743 0.38007 0.38824 0.40248 Alpha virt. eigenvalues -- 0.40778 0.42603 0.43232 0.43956 0.44675 Alpha virt. eigenvalues -- 0.47750 0.47834 0.48942 0.50303 0.51891 Alpha virt. eigenvalues -- 0.52952 0.53444 0.54020 0.54586 0.55430 Alpha virt. eigenvalues -- 0.55916 0.56827 0.57086 0.57184 0.57893 Alpha virt. eigenvalues -- 0.58385 0.58969 0.59232 0.60168 0.60725 Alpha virt. eigenvalues -- 0.60803 0.61641 0.61884 0.62307 0.62802 Alpha virt. eigenvalues -- 0.62809 0.63161 0.63372 0.63931 0.64259 Alpha virt. eigenvalues -- 0.64664 0.65004 0.65317 0.66237 0.66887 Alpha virt. eigenvalues -- 0.67815 0.68191 0.69475 0.69744 0.69923 Alpha virt. eigenvalues -- 0.70282 0.71065 0.71629 0.72479 0.73455 Alpha virt. eigenvalues -- 0.74392 0.74606 0.75027 0.75943 0.77191 Alpha virt. eigenvalues -- 0.77276 0.78074 0.78518 0.79792 0.81135 Alpha virt. eigenvalues -- 0.81327 0.81933 0.82580 0.82950 0.83276 Alpha virt. eigenvalues -- 0.83710 0.83974 0.84345 0.85097 0.85732 Alpha virt. eigenvalues -- 0.86452 0.86886 0.87064 0.87539 0.88478 Alpha virt. eigenvalues -- 0.88840 0.89062 0.89484 0.90019 0.90739 Alpha virt. eigenvalues -- 0.91275 0.91616 0.92155 0.92672 0.92887 Alpha virt. eigenvalues -- 0.93462 0.94049 0.94657 0.95259 0.95989 Alpha virt. eigenvalues -- 0.96795 0.97015 0.97942 0.98685 0.98983 Alpha virt. eigenvalues -- 0.99866 1.00537 1.00636 1.02246 1.03385 Alpha virt. eigenvalues -- 1.04315 1.04877 1.05752 1.06144 1.06576 Alpha virt. eigenvalues -- 1.07877 1.09675 1.10488 1.13239 1.14288 Alpha virt. eigenvalues -- 1.14390 1.14879 1.15636 1.16439 1.17202 Alpha virt. eigenvalues -- 1.17953 1.19418 1.20113 1.21482 1.21749 Alpha virt. eigenvalues -- 1.23196 1.24018 1.24959 1.25386 1.27030 Alpha virt. eigenvalues -- 1.28318 1.29044 1.29452 1.30832 1.31372 Alpha virt. eigenvalues -- 1.32250 1.32692 1.34642 1.35262 1.36503 Alpha virt. eigenvalues -- 1.37351 1.38260 1.38973 1.40144 1.40743 Alpha virt. eigenvalues -- 1.41687 1.41881 1.42581 1.43230 1.43489 Alpha virt. eigenvalues -- 1.43746 1.44157 1.44859 1.45120 1.46680 Alpha virt. eigenvalues -- 1.47144 1.47679 1.48868 1.49923 1.51144 Alpha virt. eigenvalues -- 1.51285 1.52521 1.54484 1.54863 1.55573 Alpha virt. eigenvalues -- 1.55814 1.56396 1.56770 1.58200 1.59186 Alpha virt. eigenvalues -- 1.59422 1.61563 1.63293 1.63925 1.66551 Alpha virt. eigenvalues -- 1.68078 1.70457 1.70673 1.71777 1.73593 Alpha virt. eigenvalues -- 1.74181 1.77191 1.79542 1.79653 1.79977 Alpha virt. eigenvalues -- 1.80596 1.81504 1.81946 1.83356 1.84173 Alpha virt. eigenvalues -- 1.84622 1.85180 1.86179 1.87288 1.87826 Alpha virt. eigenvalues -- 1.87890 1.89139 1.89472 1.90019 1.90454 Alpha virt. eigenvalues -- 1.91456 1.91791 1.92711 1.94330 1.94922 Alpha virt. eigenvalues -- 1.96245 1.96579 1.96987 1.97726 1.97804 Alpha virt. eigenvalues -- 1.98182 1.98631 1.99323 1.99875 2.00564 Alpha virt. eigenvalues -- 2.00940 2.00950 2.01776 2.02267 2.02914 Alpha virt. eigenvalues -- 2.04652 2.05245 2.05751 2.06970 2.08815 Alpha virt. eigenvalues -- 2.09369 2.09810 2.10591 2.11134 2.11739 Alpha virt. eigenvalues -- 2.13106 2.13801 2.14061 2.14966 2.15277 Alpha virt. eigenvalues -- 2.15792 2.17397 2.18658 2.19093 2.20430 Alpha virt. eigenvalues -- 2.20648 2.22104 2.24188 2.25721 2.26283 Alpha virt. eigenvalues -- 2.26516 2.27449 2.28368 2.29603 2.30300 Alpha virt. eigenvalues -- 2.30889 2.31361 2.31682 2.32389 2.33284 Alpha virt. eigenvalues -- 2.33430 2.35196 2.35468 2.36131 2.36648 Alpha virt. eigenvalues -- 2.37851 2.38454 2.38881 2.39639 2.40420 Alpha virt. eigenvalues -- 2.41885 2.42431 2.43006 2.43205 2.44171 Alpha virt. eigenvalues -- 2.44806 2.46217 2.46978 2.47252 2.48378 Alpha virt. eigenvalues -- 2.50007 2.51065 2.51634 2.51855 2.52734 Alpha virt. eigenvalues -- 2.53541 2.53930 2.54751 2.55483 2.56441 Alpha virt. eigenvalues -- 2.57806 2.58941 2.60097 2.60501 2.60670 Alpha virt. eigenvalues -- 2.61413 2.61868 2.64063 2.64678 2.65257 Alpha virt. eigenvalues -- 2.66165 2.66508 2.67052 2.67569 2.67756 Alpha virt. eigenvalues -- 2.68576 2.70189 2.70491 2.71799 2.72165 Alpha virt. eigenvalues -- 2.73874 2.74767 2.76328 2.77371 2.77550 Alpha virt. eigenvalues -- 2.78970 2.79356 2.81527 2.82973 2.84495 Alpha virt. eigenvalues -- 2.85125 2.85579 2.86068 2.87737 2.89132 Alpha virt. eigenvalues -- 2.90693 2.92124 2.92666 2.94254 2.95744 Alpha virt. eigenvalues -- 2.97283 2.98053 3.03066 3.04237 3.05230 Alpha virt. eigenvalues -- 3.06940 3.07551 3.08941 3.11396 3.14132 Alpha virt. eigenvalues -- 3.17218 3.17500 3.18660 3.19440 3.21333 Alpha virt. eigenvalues -- 3.22259 3.23877 3.26177 3.28711 3.31950 Alpha virt. eigenvalues -- 3.35227 3.36120 3.37405 3.38777 3.44772 Alpha virt. eigenvalues -- 3.45647 3.46846 3.47604 3.48945 3.50531 Alpha virt. eigenvalues -- 3.50642 3.57501 3.58423 3.78026 3.78818 Alpha virt. eigenvalues -- 3.82535 4.00208 4.04641 4.06676 4.07789 Alpha virt. eigenvalues -- 4.11025 4.12947 4.14132 4.16606 4.17160 Alpha virt. eigenvalues -- 4.19632 4.23679 4.26958 4.27830 4.32052 Alpha virt. eigenvalues -- 4.35007 4.40280 4.41717 4.43489 4.45063 Alpha virt. eigenvalues -- 4.46830 4.48165 4.53996 4.64466 4.65296 Alpha virt. eigenvalues -- 4.69892 4.76440 4.87598 4.91400 5.32341 Alpha virt. eigenvalues -- 5.79754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.258964 -0.000071 0.000000 -0.000339 -0.000011 -0.000002 2 F -0.000071 9.110102 0.000000 0.000018 -0.000095 -0.000001 3 F 0.000000 0.000000 9.107410 0.000000 -0.000000 -0.000000 4 O -0.000339 0.000018 0.000000 8.269174 -0.003685 0.003092 5 N -0.000011 -0.000095 -0.000000 -0.003685 6.766860 0.288560 6 N -0.000002 -0.000001 -0.000000 0.003092 0.288560 6.790653 7 N -0.000000 -0.000000 0.000000 -0.000049 -0.084747 -0.072896 8 N -0.086788 -0.000000 0.000000 -0.017588 0.000011 -0.000035 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000370 -0.126044 0.483632 11 C 0.000000 -0.000005 -0.000001 0.000655 0.382307 -0.111416 12 C 0.001533 -0.006458 0.000000 -0.061537 0.240597 -0.051722 13 C 0.001278 0.003097 -0.000031 0.233272 -0.056708 -0.002453 14 C -0.056507 -0.008241 0.000000 -0.050094 0.004059 -0.000002 15 C 0.000363 -0.000062 -0.000000 -0.005629 -0.000101 0.000000 16 C 0.336266 0.000274 -0.000000 -0.008211 0.000089 -0.000032 17 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C -0.009628 -0.000160 -0.000155 -0.010584 -0.000000 -0.000000 19 C -0.000191 -0.004651 -0.004729 -0.000181 -0.000000 0.000000 20 C -0.035643 0.002596 0.002657 -0.037769 -0.000000 -0.000000 21 C 0.374054 -0.025353 0.000497 0.004250 -0.000000 -0.000000 22 C -0.028544 0.379478 0.003615 0.000518 0.000000 -0.000000 23 C 0.003297 -0.039616 -0.040145 0.003444 -0.000000 -0.000000 24 C 0.000549 0.003570 0.380251 -0.032074 0.000000 0.000000 25 C 0.004196 0.000542 -0.025852 0.378687 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.029249 -0.000029 27 C -0.000000 -0.000000 0.000000 0.000000 0.369558 0.005480 28 C -0.000000 -0.000000 0.000000 0.000000 -0.031119 -0.029129 29 C 0.000000 0.000000 0.000000 -0.000000 0.005489 0.372095 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000187 -0.028644 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004320 0.003239 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 0.001153 -0.000221 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000021 0.000000 36 H 0.001479 -0.000000 0.000000 -0.000005 0.000000 -0.000000 37 H 0.530034 -0.003941 0.000015 -0.000125 0.000000 -0.000000 38 H -0.003941 0.512293 -0.000121 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000121 0.513254 -0.003936 0.000000 -0.000000 40 H -0.000125 0.000014 -0.003936 0.523301 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.505211 -0.000110 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000110 0.510534 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.004447 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 0.000156 -0.001017 0.000142 0.002549 -0.000231 2 F -0.000233 0.012477 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 0.003239 -0.002237 0.010691 0.000186 0.000006 5 N -0.000000 -0.033388 -0.034300 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002842 0.004435 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000121 -0.000212 0.000000 0.000000 -0.000000 8 N 0.000000 0.000202 0.002578 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 0.000049 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000410 0.003895 -0.000000 -0.000000 0.000001 12 C 0.000006 0.375912 0.383299 0.000422 -0.000071 0.000054 13 C -0.000123 -0.032376 -0.034544 -0.007014 0.004677 -0.008907 14 C 0.000001 0.001112 -0.009218 -0.035904 -0.031001 -0.030978 15 C 0.000001 -0.000091 0.000018 0.390594 0.388931 0.386845 16 C -0.000000 0.000375 0.004651 -0.008612 -0.003309 0.005811 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 0.005596 -0.009168 0.005798 -0.001876 0.000065 0.007762 27 C 0.000233 -0.000184 -0.000080 0.000459 0.000015 0.000079 28 C 0.002611 0.000010 0.000000 0.000001 0.000001 -0.000092 29 C -0.026794 -0.000013 -0.000000 -0.000001 -0.000000 -0.000018 30 C 0.367507 0.000296 -0.000001 0.000004 -0.000000 -0.000065 31 C -0.027040 0.000619 0.000070 0.000053 0.000056 0.001244 32 H 0.000000 0.000004 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000701 -0.000071 -0.000000 0.000000 0.000000 34 H -0.000000 0.000055 0.002777 0.000180 -0.000051 -0.000035 35 H 0.000005 0.000819 0.000107 0.004634 -0.003312 -0.003216 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 -0.004447 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508103 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.518524 -0.018273 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018273 0.519284 -0.000011 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000011 0.551017 -0.026162 -0.025175 47 H -0.000000 -0.000001 -0.000002 -0.026162 0.550603 -0.025003 48 H -0.000001 -0.000006 -0.000002 -0.025175 -0.025003 0.550611 Mulliken charges: 1 1 S 0.328688 2 F -0.302266 3 F -0.310494 4 O -0.615389 5 N -0.297648 6 N -0.292794 7 N -0.530773 8 N -0.533338 9 N -0.519014 10 C 0.190655 11 C 0.277429 12 C -0.090668 13 C 0.262264 14 C -0.153268 15 C -0.341139 16 C 0.063675 17 C -0.384773 18 C 0.252191 19 C 0.262042 20 C 0.068875 21 C -0.152698 22 C -0.110794 23 C 0.040010 24 C -0.107137 25 C -0.143862 26 C -0.037753 27 C -0.175391 28 C 0.344817 29 C -0.176386 30 C -0.170572 31 C 0.307855 32 H 0.163462 33 H 0.184793 34 H 0.363033 35 H 0.157523 36 H 0.207957 37 H 0.159778 38 H 0.174804 39 H 0.174113 40 H 0.164504 41 H 0.176405 42 H 0.172212 43 H 0.174562 44 H 0.176709 45 H 0.172298 46 H 0.142100 47 H 0.142237 48 H 0.141169 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328688 2 F -0.302266 3 F -0.310494 4 O -0.252357 5 N -0.297648 6 N -0.292794 7 N -0.530773 8 N -0.533338 9 N -0.519014 10 C 0.354116 11 C 0.462222 12 C 0.258339 13 C 0.262264 14 C 0.004255 15 C 0.084366 16 C 0.063675 17 C -0.176816 18 C 0.252191 19 C 0.262042 20 C 0.068875 21 C 0.007081 22 C 0.064009 23 C 0.040010 24 C 0.066976 25 C 0.020642 26 C -0.037753 27 C 0.001014 28 C 0.344817 29 C -0.004174 30 C 0.003990 31 C 0.307855 Electronic spatial extent (au): = 99945.5235 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1979 Y= 0.6736 Z= -2.8064 Tot= 11.5638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3916 YY= -193.7134 ZZ= -227.2013 XY= -92.7452 XZ= -83.4725 YZ= -4.8689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0438 YY= 12.7220 ZZ= -20.7658 XY= -92.7452 XZ= -83.4725 YZ= -4.8689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.6261 YYY= -5046.2373 ZZZ= -3828.6379 XYY= -966.9872 XXY= -1658.8783 XXZ= -1187.3163 XZZ= -933.9952 YZZ= -1525.4128 YYZ= -1179.1056 XYZ= -525.3984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3985.7497 YYYY= -92578.1651 ZZZZ= -57957.2412 XXXY= -2103.0257 XXXZ= -2647.4540 YYYX= -11338.6386 YYYZ= -26733.4205 ZZZX= -11688.6317 ZZZY= -23453.4044 XXYY= -15948.7535 XXZZ= -10617.6267 YYZZ= -21364.4786 XXYZ= -8282.0168 YYXZ= -4672.5180 ZZXY= -5088.1422 N-N= 3.126892758000D+03 E-N=-1.045384302449D+04 KE= 1.782428407568D+03 CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jan 9 00:27:16 2024. Job cpu time: 2 days 3 hours 29 minutes 53.1 seconds. Elapsed time: 0 days 12 hours 53 minutes 56.0 seconds. File lengths (MBytes): RWF= 300 Int= 0 D2E= 0 Chk= 29 Scr= 1